Simulating of pure sodium metal using CP2K

Aniruddha Dive anirudd... at gmail.com
Tue Jun 13 17:55:29 UTC 2017


Hi All,

I am trying to perform ab initio MD of pure sodium metal using CP2K. 
Attached is my input and output files for the same. Since for pure sodium I 
am using a semi core PP with nine valance electrons the required energy cut 
off is relatively higher (~ 1200 Ry). I am using diagonalization and fermi 
smearing at 300 K which is recommended for metallic systems. But still 
after a few fs of the run I find that the sodium atoms begin to lose its 
shape within the crystal. Also the fermi energy shown in the output while 
performing a geometry optimization is only 1/3 of that reported for pure 
sodium.

Kindly let me know what parameters I am setting wrong in doing these 
calculations? 

Regards,
Aniruddha M Dive
PhD Candidate
Washington State University
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 DBCSR| Multiplication driver                                               BLAS
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| Randmat seed                                                    12341313
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2017-06-12 16:39:42.359
 ***** ** ***  *** **   PROGRAM STARTED ON                  compute-3-4-ib.local
 **    ****   ******    PROGRAM STARTED BY                                 adive
 ***** **    ** ** **   PROGRAM PROCESS ID                                 61310
  **** **  *******  **  PROGRAM STARTED IN          /home/adive/Opt/Sodium/Third

 CP2K| version string:                                          CP2K version 4.1
 CP2K| source code revision number:                                    svn:17462
 CP2K| cp2kflags: fftw3 parallel mpi3 scalapack                                 
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Thu Dec 15 01:13:26 PST 2016
 CP2K| Program compiled on                                        aeolus.wsu.edu
 CP2K| Program compiled for                              Linux-x86-64-intel-host
 CP2K| Data directory path                  /home/adive/INTEL_CP2K/cp2k-4.1/data
 CP2K| Input file name                                           pure_sodium.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name            /home/adive/INTEL_CP2K/cp2k-4.1/data/BAS
 GLOBAL| Potential file name            /home/adive/INTEL_CP2K/cp2k-4.1/data/GTH
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                         sodium.xyz
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                         md
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                             MD
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                            64
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Xeon(R) CPU E5-2695 v4 @ 2.10GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            132036968     132036968     132036968     132036968
 MEMORY| MemFree             127515604     127515604     127515852     127515751
 MEMORY| Buffers                 17276         17276         17276         17276
 MEMORY| Cached                 503356        502860        503356        503061
 MEMORY| Slab                   272492        272428        272492        272454
 MEMORY| SReclaimable            33368         33364         33368         33365
 MEMORY| MemLikelyFree       128069604     128069352     128069604     128069454


 *** Fundamental physical constants (SI units) ***

 *** Literature: B. J. Mohr and B. N. Taylor,
 ***             CODATA recommended values of the fundamental physical
 ***             constants: 2006, Web Version 5.1
 ***             http://physics.nist.gov/constants

 Speed of light in vacuum [m/s]                             2.99792458000000E+08
 Magnetic constant or permeability of vacuum [N/A**2]       1.25663706143592E-06
 Electric constant or permittivity of vacuum [F/m]          8.85418781762039E-12
 Planck constant (h) [J*s]                                  6.62606896000000E-34
 Planck constant (h-bar) [J*s]                              1.05457162825177E-34
 Elementary charge [C]                                      1.60217648700000E-19
 Electron mass [kg]                                         9.10938215000000E-31
 Electron g factor [ ]                                     -2.00231930436220E+00
 Proton mass [kg]                                           1.67262163700000E-27
 Fine-structure constant                                    7.29735253760000E-03
 Rydberg constant [1/m]                                     1.09737315685270E+07
 Avogadro constant [1/mol]                                  6.02214179000000E+23
 Boltzmann constant [J/K]                                   1.38065040000000E-23
 Atomic mass unit [kg]                                      1.66053878200000E-27
 Bohr radius [m]                                            5.29177208590000E-11

 *** Conversion factors ***

 [u] -> [a.u.]                                              1.82288848426455E+03
 [Angstrom] -> [Bohr] = [a.u.]                              1.88972613288564E+00
 [a.u.] = [Bohr] -> [Angstrom]                              5.29177208590000E-01
 [a.u.] -> [s]                                              2.41888432650478E-17
 [a.u.] -> [fs]                                             2.41888432650478E-02
 [a.u.] -> [J]                                              4.35974393937059E-18
 [a.u.] -> [N]                                              8.23872205491840E-08
 [a.u.] -> [K]                                              3.15774647902944E+05
 [a.u.] -> [kJ/mol]                                         2.62549961709828E+03
 [a.u.] -> [kcal/mol]                                       6.27509468713739E+02
 [a.u.] -> [Pa]                                             2.94210107994716E+13
 [a.u.] -> [bar]                                            2.94210107994716E+08
 [a.u.] -> [atm]                                            2.90362800883016E+08
 [a.u.] -> [eV]                                             2.72113838565563E+01
 [a.u.] -> [Hz]                                             6.57968392072181E+15
 [a.u.] -> [1/cm] (wave numbers)                            2.19474631370540E+05
 [a.u./Bohr**2] -> [1/cm]                                   5.14048714338585E+03
 

 CELL_TOP| Volume [angstrom^3]:                                         5053.030
 CELL_TOP| Vector a [angstrom    17.160     0.000     0.000    |a| =      17.160
 CELL_TOP| Vector b [angstrom     0.000    17.160     0.000    |b| =      17.160
 CELL_TOP| Vector c [angstrom     0.000     0.000    17.160    |c| =      17.160
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Requested initial symmetry:                                     CUBIC
 CELL_TOP| Numerically orthorhombic:                                         YES
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                             5053.030
 CELL| Vector a [angstrom]:      17.160     0.000     0.000    |a| =      17.160
 CELL| Vector b [angstrom]:       0.000    17.160     0.000    |b| =      17.160
 CELL| Vector c [angstrom]:       0.000     0.000    17.160    |c| =      17.160
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Requested initial symmetry:                                         CUBIC
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                         5053.030
 CELL_REF| Vector a [angstrom    17.160     0.000     0.000    |a| =      17.160
 CELL_REF| Vector b [angstrom     0.000    17.160     0.000    |b| =      17.160
 CELL_REF| Vector c [angstrom     0.000     0.000    17.160    |c| =      17.160
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Requested initial symmetry:                                     CUBIC
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
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 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2016)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                               SPLINE3
 DFT| XC derivatives                                              SPLINE3_SMOOTH
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin unpolarized}                           

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    5
 QS| Density cutoff [a.u.]:                                                600.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               600.0
 QS|                           2) grid level                               200.0
 QS|                           3) grid level                                66.7
 QS|                           4) grid level                                22.2
 QS|                           5) grid level                                 7.4
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        25.0
 QS| Consistent realspace mapping and integration 
 QS| Interaction thresholds: eps_pgf_orb:                                7.1E-03
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            5.0E-07
 QS|                         eps_rho_gspace:                             5.0E-05
 QS|                         eps_rho_rspace:                             5.0E-05
 QS|                         eps_gvg_rspace:                             7.1E-03
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   7.1E-05


 ATOMIC KIND INFORMATION

  1. Atomic kind: Na                                    Number of atoms:     128

     Orbital Basis Set                                     DZVP-MOLOPT-SR-GTH-q9

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                7
       Number of Cartesian basis functions:                                    9
       Number of spherical basis functions:                                    9
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               23.518801       0.288931
                                                        11.135656       0.787174
                                                         4.647814      -0.190850
                                                         1.866708      -0.573823
                                                         0.734684      -0.276866
                                                         0.275673      -0.024211
                                                         0.049895      -0.000019

                          1       2    3s               23.518801       0.039212
                                                        11.135656       0.138585
                                                         4.647814      -0.048916
                                                         1.866708      -0.102378
                                                         0.734684      -0.139633
                                                         0.275673       0.012767
                                                         0.049895       0.077569

                          1       3    4s               23.518801       0.303698
                                                        11.135656      -0.548845
                                                         4.647814       0.534441
                                                         1.866708      -0.220920
                                                         0.734684       0.980584
                                                         0.275673      -0.653367
                                                         0.049895       0.063703

                          1       4    3px              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3py              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067
                          1       4    3pz              23.518801      -2.919466
                                                        11.135656      -2.855941
                                                         4.647814      -2.579491
                                                         1.866708      -1.208264
                                                         0.734684      -0.321406
                                                         0.275673      -0.035032
                                                         0.049895      -0.000067

                          1       5    4px              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4py              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563
                          1       5    4pz              23.518801      -0.381914
                                                        11.135656      -0.488169
                                                         4.647814      -0.407378
                                                         1.866708      -0.201739
                                                         0.734684      -0.078845
                                                         0.275673       0.043427
                                                         0.049895       0.031563

     Potential information for                                        GTH-PBE-q9

       Description:                       Goedecker-Teter-Hutter pseudopotential
                                           Goedecker et al., PRB 54, 1703 (1996)
                                          Hartwigsen et al., PRB 58, 3641 (1998)
                                                      Krack, TCA 114, 145 (2005)

       Gaussian exponent of the core charge distribution:               8.937631
       Electronic configuration (s p d ...):                               3   6

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.236523    0.295105   -0.913885

       Parameters of the non-local part of the GTH pseudopotential:

                   l      r(l)      h(i,j,l)

                   0    0.143560   34.601492
                   1    0.129932  -14.277462


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   1
                             - Atoms:                                        128
                             - Shell sets:                                   128
                             - Shells:                                       640
                             - Primitive Cartesian functions:                896
                             - Cartesian basis functions:                   1152
                             - Spherical basis functions:                   1152

  Maximum angular momentum of- Orbital basis functions:                        1
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      1


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Na  11    0.000000    0.000000    0.000000      9.00      22.9898
       2     1 Na  11    2.145300    2.145300    2.145300      9.00      22.9898
       3     1 Na  11    0.000000    0.000000    4.290600      9.00      22.9898
       4     1 Na  11    2.145300    2.145300    6.435900      9.00      22.9898
       5     1 Na  11    0.000000    0.000000    8.581200      9.00      22.9898
       6     1 Na  11    2.145300    2.145300   10.726500      9.00      22.9898
       7     1 Na  11    0.000000    0.000000   12.871800      9.00      22.9898
       8     1 Na  11    2.145300    2.145300   15.017100      9.00      22.9898
       9     1 Na  11    0.000000    4.290600    0.000000      9.00      22.9898
      10     1 Na  11    2.145300    6.435900    2.145300      9.00      22.9898
      11     1 Na  11    0.000000    4.290600    4.290600      9.00      22.9898
      12     1 Na  11    2.145300    6.435900    6.435900      9.00      22.9898
      13     1 Na  11    0.000000    4.290600    8.581200      9.00      22.9898
      14     1 Na  11    2.145300    6.435900   10.726500      9.00      22.9898
      15     1 Na  11    0.000000    4.290600   12.871800      9.00      22.9898
      16     1 Na  11    2.145300    6.435900   15.017100      9.00      22.9898
      17     1 Na  11    0.000000    8.581200    0.000000      9.00      22.9898
      18     1 Na  11    2.145300   10.726500    2.145300      9.00      22.9898
      19     1 Na  11    0.000000    8.581200    4.290600      9.00      22.9898
      20     1 Na  11    2.145300   10.726500    6.435900      9.00      22.9898
      21     1 Na  11    0.000000    8.581200    8.581200      9.00      22.9898
      22     1 Na  11    2.145300   10.726500   10.726500      9.00      22.9898
      23     1 Na  11    0.000000    8.581200   12.871800      9.00      22.9898
      24     1 Na  11    2.145300   10.726500   15.017100      9.00      22.9898
      25     1 Na  11    0.000000   12.871800    0.000000      9.00      22.9898
      26     1 Na  11    2.145300   15.017100    2.145300      9.00      22.9898
      27     1 Na  11    0.000000   12.871800    4.290600      9.00      22.9898
      28     1 Na  11    2.145300   15.017100    6.435900      9.00      22.9898
      29     1 Na  11    0.000000   12.871800    8.581200      9.00      22.9898
      30     1 Na  11    2.145300   15.017100   10.726500      9.00      22.9898
      31     1 Na  11    0.000000   12.871800   12.871800      9.00      22.9898
      32     1 Na  11    2.145300   15.017100   15.017100      9.00      22.9898
      33     1 Na  11    4.290600    0.000000    0.000000      9.00      22.9898
      34     1 Na  11    6.435900    2.145300    2.145300      9.00      22.9898
      35     1 Na  11    4.290600    0.000000    4.290600      9.00      22.9898
      36     1 Na  11    6.435900    2.145300    6.435900      9.00      22.9898
      37     1 Na  11    4.290600    0.000000    8.581200      9.00      22.9898
      38     1 Na  11    6.435900    2.145300   10.726500      9.00      22.9898
      39     1 Na  11    4.290600    0.000000   12.871800      9.00      22.9898
      40     1 Na  11    6.435900    2.145300   15.017100      9.00      22.9898
      41     1 Na  11    4.290600    4.290600    0.000000      9.00      22.9898
      42     1 Na  11    6.435900    6.435900    2.145300      9.00      22.9898
      43     1 Na  11    4.290600    4.290600    4.290600      9.00      22.9898
      44     1 Na  11    6.435900    6.435900    6.435900      9.00      22.9898
      45     1 Na  11    4.290600    4.290600    8.581200      9.00      22.9898
      46     1 Na  11    6.435900    6.435900   10.726500      9.00      22.9898
      47     1 Na  11    4.290600    4.290600   12.871800      9.00      22.9898
      48     1 Na  11    6.435900    6.435900   15.017100      9.00      22.9898
      49     1 Na  11    4.290600    8.581200    0.000000      9.00      22.9898
      50     1 Na  11    6.435900   10.726500    2.145300      9.00      22.9898
      51     1 Na  11    4.290600    8.581200    4.290600      9.00      22.9898
      52     1 Na  11    6.435900   10.726500    6.435900      9.00      22.9898
      53     1 Na  11    4.290600    8.581200    8.581200      9.00      22.9898
      54     1 Na  11    6.435900   10.726500   10.726500      9.00      22.9898
      55     1 Na  11    4.290600    8.581200   12.871800      9.00      22.9898
      56     1 Na  11    6.435900   10.726500   15.017100      9.00      22.9898
      57     1 Na  11    4.290600   12.871800    0.000000      9.00      22.9898
      58     1 Na  11    6.435900   15.017100    2.145300      9.00      22.9898
      59     1 Na  11    4.290600   12.871800    4.290600      9.00      22.9898
      60     1 Na  11    6.435900   15.017100    6.435900      9.00      22.9898
      61     1 Na  11    4.290600   12.871800    8.581200      9.00      22.9898
      62     1 Na  11    6.435900   15.017100   10.726500      9.00      22.9898
      63     1 Na  11    4.290600   12.871800   12.871800      9.00      22.9898
      64     1 Na  11    6.435900   15.017100   15.017100      9.00      22.9898
      65     1 Na  11    8.581200    0.000000    0.000000      9.00      22.9898
      66     1 Na  11   10.726500    2.145300    2.145300      9.00      22.9898
      67     1 Na  11    8.581200    0.000000    4.290600      9.00      22.9898
      68     1 Na  11   10.726500    2.145300    6.435900      9.00      22.9898
      69     1 Na  11    8.581200    0.000000    8.581200      9.00      22.9898
      70     1 Na  11   10.726500    2.145300   10.726500      9.00      22.9898
      71     1 Na  11    8.581200    0.000000   12.871800      9.00      22.9898
      72     1 Na  11   10.726500    2.145300   15.017100      9.00      22.9898
      73     1 Na  11    8.581200    4.290600    0.000000      9.00      22.9898
      74     1 Na  11   10.726500    6.435900    2.145300      9.00      22.9898
      75     1 Na  11    8.581200    4.290600    4.290600      9.00      22.9898
      76     1 Na  11   10.726500    6.435900    6.435900      9.00      22.9898
      77     1 Na  11    8.581200    4.290600    8.581200      9.00      22.9898
      78     1 Na  11   10.726500    6.435900   10.726500      9.00      22.9898
      79     1 Na  11    8.581200    4.290600   12.871800      9.00      22.9898
      80     1 Na  11   10.726500    6.435900   15.017100      9.00      22.9898
      81     1 Na  11    8.581200    8.581200    0.000000      9.00      22.9898
      82     1 Na  11   10.726500   10.726500    2.145300      9.00      22.9898
      83     1 Na  11    8.581200    8.581200    4.290600      9.00      22.9898
      84     1 Na  11   10.726500   10.726500    6.435900      9.00      22.9898
      85     1 Na  11    8.581200    8.581200    8.581200      9.00      22.9898
      86     1 Na  11   10.726500   10.726500   10.726500      9.00      22.9898
      87     1 Na  11    8.581200    8.581200   12.871800      9.00      22.9898
      88     1 Na  11   10.726500   10.726500   15.017100      9.00      22.9898
      89     1 Na  11    8.581200   12.871800    0.000000      9.00      22.9898
      90     1 Na  11   10.726500   15.017100    2.145300      9.00      22.9898
      91     1 Na  11    8.581200   12.871800    4.290600      9.00      22.9898
      92     1 Na  11   10.726500   15.017100    6.435900      9.00      22.9898
      93     1 Na  11    8.581200   12.871800    8.581200      9.00      22.9898
      94     1 Na  11   10.726500   15.017100   10.726500      9.00      22.9898
      95     1 Na  11    8.581200   12.871800   12.871800      9.00      22.9898
      96     1 Na  11   10.726500   15.017100   15.017100      9.00      22.9898
      97     1 Na  11   12.871800    0.000000    0.000000      9.00      22.9898
      98     1 Na  11   15.017100    2.145300    2.145300      9.00      22.9898
      99     1 Na  11   12.871800    0.000000    4.290600      9.00      22.9898
     100     1 Na  11   15.017100    2.145300    6.435900      9.00      22.9898
     101     1 Na  11   12.871800    0.000000    8.581200      9.00      22.9898
     102     1 Na  11   15.017100    2.145300   10.726500      9.00      22.9898
     103     1 Na  11   12.871800    0.000000   12.871800      9.00      22.9898
     104     1 Na  11   15.017100    2.145300   15.017100      9.00      22.9898
     105     1 Na  11   12.871800    4.290600    0.000000      9.00      22.9898
     106     1 Na  11   15.017100    6.435900    2.145300      9.00      22.9898
     107     1 Na  11   12.871800    4.290600    4.290600      9.00      22.9898
     108     1 Na  11   15.017100    6.435900    6.435900      9.00      22.9898
     109     1 Na  11   12.871800    4.290600    8.581200      9.00      22.9898
     110     1 Na  11   15.017100    6.435900   10.726500      9.00      22.9898
     111     1 Na  11   12.871800    4.290600   12.871800      9.00      22.9898
     112     1 Na  11   15.017100    6.435900   15.017100      9.00      22.9898
     113     1 Na  11   12.871800    8.581200    0.000000      9.00      22.9898
     114     1 Na  11   15.017100   10.726500    2.145300      9.00      22.9898
     115     1 Na  11   12.871800    8.581200    4.290600      9.00      22.9898
     116     1 Na  11   15.017100   10.726500    6.435900      9.00      22.9898
     117     1 Na  11   12.871800    8.581200    8.581200      9.00      22.9898
     118     1 Na  11   15.017100   10.726500   10.726500      9.00      22.9898
     119     1 Na  11   12.871800    8.581200   12.871800      9.00      22.9898
     120     1 Na  11   15.017100   10.726500   15.017100      9.00      22.9898
     121     1 Na  11   12.871800   12.871800    0.000000      9.00      22.9898
     122     1 Na  11   15.017100   15.017100    2.145300      9.00      22.9898
     123     1 Na  11   12.871800   12.871800    4.290600      9.00      22.9898
     124     1 Na  11   15.017100   15.017100    6.435900      9.00      22.9898
     125     1 Na  11   12.871800   12.871800    8.581200      9.00      22.9898
     126     1 Na  11   15.017100   15.017100   10.726500      9.00      22.9898
     127     1 Na  11   12.871800   12.871800   12.871800      9.00      22.9898
     128     1 Na  11   15.017100   15.017100   15.017100      9.00      22.9898




 SCF PARAMETERS         Density guess:                                   RESTART
                        --------------------------------------------------------
                        max_scf:                                             100
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-07
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        added MOs                                       500    0
                        --------------------------------------------------------
                        Mixing method:                            BROYDEN_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        Smear method:                                FERMI_DIRAC
                        Electronic temperature [K]:                        300.0
                        Electronic temperature [a.u.]:                  9.50E-04
                        Accuracy threshold:                             1.00E-10
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    600.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -180     179                Points:         360
 PW_GRID|   Bounds   2           -180     179                Points:         360
 PW_GRID|   Bounds   3           -180     179                Points:         360
 PW_GRID| Volume element (a.u.^3)  0.7309E-03     Volume (a.u.^3)     34099.5350
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           729000.0      729000      729000
 PW_GRID|   G-Rays                                2025.0        2025        2025
 PW_GRID|   Real Space Points                   729000.0      777600      648000

 PW_GRID| Information for grid number                                          2
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    200.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1           -108     107                Points:         216
 PW_GRID|   Bounds   2           -108     107                Points:         216
 PW_GRID|   Bounds   3           -108     107                Points:         216
 PW_GRID| Volume element (a.u.^3)  0.3384E-02     Volume (a.u.^3)     34099.5350
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           157464.0      157680      157248
 PW_GRID|   G-Rays                                 729.0         730         728
 PW_GRID|   Real Space Points                   157464.0      186624      139968

 PW_GRID| Information for grid number                                          3
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     66.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -60      59                Points:         120
 PW_GRID|   Bounds   2            -60      59                Points:         120
 PW_GRID|   Bounds   3            -60      59                Points:         120
 PW_GRID| Volume element (a.u.^3)  0.1973E-01     Volume (a.u.^3)     34099.5350
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            27000.0       27120       26880
 PW_GRID|   G-Rays                                 225.0         226         224
 PW_GRID|   Real Space Points                    27000.0       28800       14400

 PW_GRID| Information for grid number                                          4
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     22.2
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -36      35                Points:          72
 PW_GRID|   Bounds   2            -36      35                Points:          72
 PW_GRID|   Bounds   3            -36      35                Points:          72
 PW_GRID| Volume element (a.u.^3)  0.9136E-01     Volume (a.u.^3)     34099.5350
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5832.0        5904        5760
 PW_GRID|   G-Rays                                  81.0          82          80
 PW_GRID|   Real Space Points                     5832.0       10368        5184

 PW_GRID| Information for grid number                                          5
 PW_GRID| Grid distributed over                                    64 processors
 PW_GRID| Real space group dimensions                                    64    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      7.4
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -20      19                Points:          40
 PW_GRID|   Bounds   2            -20      19                Points:          40
 PW_GRID|   Bounds   3            -20      19                Points:          40
 PW_GRID| Volume element (a.u.^3)  0.5328         Volume (a.u.^3)     34099.5350
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1000.0        1040         960
 PW_GRID|   G-Rays                                  25.0          26          24
 PW_GRID|   Real Space Points                     1000.0        1600           0

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1           -180     179                Points:         360
 RS_GRID|   Bounds   2           -180     179                Points:         360
 RS_GRID|   Bounds   3           -180     179                Points:         360
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         16
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         16
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         16
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 122.0         122         122
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 122.0         122         122
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 122.0         122         122

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1           -108     107                Points:         216
 RS_GRID|   Bounds   2           -108     107                Points:         216
 RS_GRID|   Bounds   3           -108     107                Points:         216
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              1
 RS_GRID| Border size                                                         13
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         13
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         13
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  80.0          80          80
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  80.0          80          80
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  80.0          80          80

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -60      59                Points:         120
 RS_GRID|   Bounds   2            -60      59                Points:         120
 RS_GRID|   Bounds   3            -60      59                Points:         120
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1            -36      35                Points:          72
 RS_GRID|   Bounds   2            -36      35                Points:          72
 RS_GRID|   Bounds   3            -36      35                Points:          72
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1            -20      19                Points:          40
 RS_GRID|   Bounds   2            -20      19                Points:          40
 RS_GRID|   Bounds   3            -20      19                Points:          40
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 DISTRIBUTION OF THE PARTICLES (ROWS)
              Process row      Number of particles         Number of matrix rows
                        0                       16                            -1
                        1                       16                            -1
                        2                       16                            -1
                        3                       16                            -1
                        4                       16                            -1
                        5                       16                            -1
                        6                       16                            -1
                        7                       16                            -1
                      Sum                      128                            -1

 DISTRIBUTION OF THE PARTICLES (COLUMNS)
              Process col      Number of particles      Number of matrix columns
                        0                       16                            -1
                        1                       16                            -1
                        2                       16                            -1
                        3                       16                            -1
                        4                       16                            -1
                        5                       16                            -1
                        6                       16                            -1
                        7                       16                            -1
                      Sum                      128                            -1
 
 MD| Molecular Dynamics Protocol 
 MD| Ensemble Type                                                           NVT
 MD| Number of Time Steps                                                   1000
 MD| Time Step [fs]                                                         0.50
 MD| Temperature [K]                                                      300.00
 MD| Temperature tolerance [K]                                              0.00
 MD| Print MD information every                                        1 step(s)
 MD| File type     Print frequency[steps]                             File names
 MD| Coordinates            1                                       md-pos-1.xyz
 MD| Velocities             1                                       md-vel-1.xyz
 MD| Energies               1                                          md-1.ener
 MD| Dump                  20                                       md-1.restart
 
 ROT| Rotational Analysis Info 
 ROT| Principal axes and moments of inertia in atomic units:
 ROT|                                1                 2                 3
 ROT| EIGENVALUES            0.881614018E+09   0.947735070E+09   0.947735070E+09
 ROT|      X                    -0.577350269      -0.813939557       0.064568296
 ROT|      Y                    -0.577350269       0.351051994      -0.737176481
 ROT|      Z                    -0.577350269       0.462887563       0.672608185
 ROT| Numer of Rotovibrational vectors:     6

 Calculation of degrees of freedom
                                                      Number of atoms:       128
                                 Number of Intramolecular constraints:         0
                                 Number of Intermolecular constraints:         0
                                  Invariants(translation + rotations):         3
                                                   Degrees of freedom:       381


 Restraints Information
                                  Number of Intramolecular restraints:         0
                                  Number of Intermolecular restraints:         0

 THERMOSTAT| Thermostat Info for PARTICLES
 THERMOSTAT| Type of thermostat            Canonical Sampling/Velocity Rescaling
 THERMOSTAT| CSVR time constant [  fs]                                     10.00
 THERMOSTAT| Initial Kinetic Energy                                     0.000000
 THERMOSTAT| End of Thermostat Info for PARTICLES

 ************************** Velocities initialization **************************
 Initial Temperature                                                    300.00 K
 COM velocity:           -0.000000000000     -0.000000000000     -0.000000000000
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                576
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Extrapolation method: initial_guess

 *** WARNING in qs_initial_guess.F:262 :: User requested to restart the   ***
 *** wavefunction from the file named: md-RESTART.wfn. This file does not ***
 *** exist. Please check the existence of the file or change properly the ***
 *** value of the keyword WFN_RESTART_FILE_NAME. Calculation continues    ***
 *** using ATOMIC GUESS.                                                  ***


 Atomic guess: The first density matrix is obtained in terms of atomic orbitals
               and electronic configurations assigned to each atomic kind

 Guess for atomic kind: Na

 Electronic structure
    Total number of core electrons                                          2.00
    Total number of valence electrons                                       9.00
    Total number of electrons                                              11.00
    Multiplicity                                                   not specified
    S   [  2.00] 2.00  1.00
    P      6.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.646770                     -46.678884739240
                          2        0.247273                     -46.921116646210
                          3        0.618440E-03                 -46.931632417140
                          4        0.350993E-04                 -46.931632628011
                          5        0.462811E-06                 -46.931632628353

 Energy components [Hartree]           Total Energy ::          -46.931632628353
                                        Band Energy ::          -10.319183706582
                                     Kinetic Energy ::           37.084526216052
                                   Potential Energy ::          -84.016158844405
                                      Virial (-V/T) ::            2.265531406682
                                        Core Energy ::          -78.854643426095
                                          XC Energy ::           -6.849420840949
                                     Coulomb Energy ::           38.772431638691
                       Total Pseudopotential Energy ::         -115.970652372576
                       Local Pseudopotential Energy ::         -110.013329451425
                    Nonlocal Pseudopotential Energy ::           -5.957322921152
                                        Confinement ::            0.314827304296

 Orbital energies  State     L     Occupation   Energy[a.u.]          Energy[eV]

                       1     0          2.000      -2.062722          -56.129514
                       2     0          1.000      -0.072017           -1.959672
 
                       1     1          6.000      -1.020287          -27.763428
 

 Total Electron Density at R=0:                                         0.000429
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                         1152              1152.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9201085262        0.0798914738
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0750428354
  Total charge density g-space grids:           0.0750428354

     1 NoMix/Diag. 0.10E+00    4.9     0.84490734     -6038.6454876815 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9196683429        0.0803316571
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0754830187
  Total charge density g-space grids:           0.0754830187

     2 Broy./Diag. 0.10E+00    6.8     0.00033891     -6032.2798132467  6.37E+00

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9149990213        0.0850009787
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0801523403
  Total charge density g-space grids:           0.0801523403

     3 Broy./Diag. 0.10E+00    7.6     0.00352748     -6038.1534857254 -5.87E+00

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9149852445        0.0850147555
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0801661171
  Total charge density g-space grids:           0.0801661171

     4 Broy./Diag. 0.10E+00    8.0     0.00011729     -6039.7572703995 -1.60E+00

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9154712617        0.0845287383
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0796800999
  Total charge density g-space grids:           0.0796800999

     5 Broy./Diag. 0.10E+00    8.7     0.00182433     -6038.8047633442  9.53E-01

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9155089563        0.0844910437
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0796424053
  Total charge density g-space grids:           0.0796424053

     6 Broy./Diag. 0.10E+00    9.4     0.00013810     -6038.0162945518  7.88E-01

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9156991551        0.0843008449
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0794522065
  Total charge density g-space grids:           0.0794522065

     7 Broy./Diag. 0.10E+00   10.5     0.00088270     -6037.8388431909  1.77E-01

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9157207042        0.0842792958
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0794306574
  Total charge density g-space grids:           0.0794306574

     8 Broy./Diag. 0.10E+00   11.9     0.00019359     -6037.6503349656  1.89E-01

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9157420790        0.0842579210
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0794092826
  Total charge density g-space grids:           0.0794092826

     9 Broy./Diag. 0.10E+00   12.8     0.00028348     -6037.5911684565  5.92E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9157356372        0.0842643628
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0794157244
  Total charge density g-space grids:           0.0794157244

    10 Broy./Diag. 0.10E+00   14.2     0.00000311     -6037.5515526487  3.96E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9157041076        0.0842958924
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0794472540
  Total charge density g-space grids:           0.0794472540

    11 Broy./Diag. 0.10E+00   14.2     0.00002540     -6037.5495306531  2.02E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9157046584        0.0842953416
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0794467032
  Total charge density g-space grids:           0.0794467032

    12 Broy./Diag. 0.10E+00   14.2     0.00000067     -6037.5445394722  4.99E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9157138615        0.0842861385
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0794375001
  Total charge density g-space grids:           0.0794375001

    13 Broy./Diag. 0.10E+00   14.2     0.00000534     -6037.5434759431  1.06E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9157138591        0.0842861409
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0794375024
  Total charge density g-space grids:           0.0794375024

    14 Broy./Diag. 0.10E+00   14.3     0.00000011     -6037.5426132640  8.63E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9157124260        0.0842875740
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0794389356
  Total charge density g-space grids:           0.0794389356

    15 Broy./Diag. 0.10E+00   14.2     0.00000055     -6037.5425647911  4.85E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9157123928        0.0842876072
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0794389688
  Total charge density g-space grids:           0.0794389688

    16 Broy./Diag. 0.10E+00   14.2     0.00000009     -6037.5424493873  1.15E-04

  *** SCF run converged in    16 steps ***


  Electronic density on regular grids:      -1151.9157123928        0.0842876072
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0794389688
  Total charge density g-space grids:           0.0794389688

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.70023629186380
  Hartree energy:                                            3418.82619069620978
  Exchange-correlation energy:                               -901.41758514753633
  Electronic entropic energy:                                  -0.02054634126975
  Fermi energy:                                                 0.04228964813841

  Total energy:                                             -6037.54244938731426

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.999746                              0.000254
       2     Na       1          9.000183                             -0.000183
       3     Na       1          8.999853                              0.000147
       4     Na       1          9.000140                             -0.000140
       5     Na       1          8.999848                              0.000152
       6     Na       1          9.000139                             -0.000139
       7     Na       1          8.999884                              0.000116
       8     Na       1          9.000018                             -0.000018
       9     Na       1          8.999853                              0.000147
      10     Na       1          9.000140                             -0.000140
      11     Na       1          8.999961                              0.000039
      12     Na       1          9.000098                             -0.000098
      13     Na       1          8.999955                              0.000045
      14     Na       1          9.000097                             -0.000097
      15     Na       1          8.999991                              0.000009
      16     Na       1          8.999975                              0.000025
      17     Na       1          8.999848                              0.000152
      18     Na       1          9.000139                             -0.000139
      19     Na       1          8.999955                              0.000045
      20     Na       1          9.000097                             -0.000097
      21     Na       1          8.999949                              0.000051
      22     Na       1          9.000096                             -0.000096
      23     Na       1          8.999985                              0.000015
      24     Na       1          8.999974                              0.000026
      25     Na       1          8.999884                              0.000116
      26     Na       1          9.000018                             -0.000018
      27     Na       1          8.999991                              0.000009
      28     Na       1          8.999975                              0.000025
      29     Na       1          8.999985                              0.000015
      30     Na       1          8.999974                              0.000026
      31     Na       1          9.000022                             -0.000022
      32     Na       1          8.999852                              0.000148
      33     Na       1          8.999853                              0.000147
      34     Na       1          9.000140                             -0.000140
      35     Na       1          8.999961                              0.000039
      36     Na       1          9.000098                             -0.000098
      37     Na       1          8.999955                              0.000045
      38     Na       1          9.000097                             -0.000097
      39     Na       1          8.999991                              0.000009
      40     Na       1          8.999975                              0.000025
      41     Na       1          8.999961                              0.000039
      42     Na       1          9.000098                             -0.000098
      43     Na       1          9.000067                             -0.000067
      44     Na       1          9.000055                             -0.000055
      45     Na       1          9.000061                             -0.000061
      46     Na       1          9.000054                             -0.000054
      47     Na       1          9.000097                             -0.000097
      48     Na       1          8.999932                              0.000068
      49     Na       1          8.999955                              0.000045
      50     Na       1          9.000097                             -0.000097
      51     Na       1          9.000061                             -0.000061
      52     Na       1          9.000054                             -0.000054
      53     Na       1          9.000056                             -0.000056
      54     Na       1          9.000053                             -0.000053
      55     Na       1          9.000092                             -0.000092
      56     Na       1          8.999931                              0.000069
      57     Na       1          8.999991                              0.000009
      58     Na       1          8.999975                              0.000025
      59     Na       1          9.000097                             -0.000097
      60     Na       1          8.999932                              0.000068
      61     Na       1          9.000092                             -0.000092
      62     Na       1          8.999931                              0.000069
      63     Na       1          9.000128                             -0.000128
      64     Na       1          8.999809                              0.000191
      65     Na       1          8.999848                              0.000152
      66     Na       1          9.000139                             -0.000139
      67     Na       1          8.999955                              0.000045
      68     Na       1          9.000097                             -0.000097
      69     Na       1          8.999949                              0.000051
      70     Na       1          9.000096                             -0.000096
      71     Na       1          8.999985                              0.000015
      72     Na       1          8.999974                              0.000026
      73     Na       1          8.999955                              0.000045
      74     Na       1          9.000097                             -0.000097
      75     Na       1          9.000061                             -0.000061
      76     Na       1          9.000054                             -0.000054
      77     Na       1          9.000056                             -0.000056
      78     Na       1          9.000053                             -0.000053
      79     Na       1          9.000092                             -0.000092
      80     Na       1          8.999931                              0.000069
      81     Na       1          8.999949                              0.000051
      82     Na       1          9.000096                             -0.000096
      83     Na       1          9.000056                             -0.000056
      84     Na       1          9.000053                             -0.000053
      85     Na       1          9.000050                             -0.000050
      86     Na       1          9.000052                             -0.000052
      87     Na       1          9.000086                             -0.000086
      88     Na       1          8.999931                              0.000069
      89     Na       1          8.999985                              0.000015
      90     Na       1          8.999974                              0.000026
      91     Na       1          9.000092                             -0.000092
      92     Na       1          8.999931                              0.000069
      93     Na       1          9.000086                             -0.000086
      94     Na       1          8.999931                              0.000069
      95     Na       1          9.000122                             -0.000122
      96     Na       1          8.999809                              0.000191
      97     Na       1          8.999884                              0.000116
      98     Na       1          9.000018                             -0.000018
      99     Na       1          8.999991                              0.000009
     100     Na       1          8.999975                              0.000025
     101     Na       1          8.999985                              0.000015
     102     Na       1          8.999974                              0.000026
     103     Na       1          9.000022                             -0.000022
     104     Na       1          8.999852                              0.000148
     105     Na       1          8.999991                              0.000009
     106     Na       1          8.999975                              0.000025
     107     Na       1          9.000097                             -0.000097
     108     Na       1          8.999932                              0.000068
     109     Na       1          9.000092                             -0.000092
     110     Na       1          8.999931                              0.000069
     111     Na       1          9.000128                             -0.000128
     112     Na       1          8.999809                              0.000191
     113     Na       1          8.999985                              0.000015
     114     Na       1          8.999974                              0.000026
     115     Na       1          9.000092                             -0.000092
     116     Na       1          8.999931                              0.000069
     117     Na       1          9.000086                             -0.000086
     118     Na       1          8.999931                              0.000069
     119     Na       1          9.000122                             -0.000122
     120     Na       1          8.999809                              0.000191
     121     Na       1          9.000022                             -0.000022
     122     Na       1          8.999852                              0.000148
     123     Na       1          9.000128                             -0.000128
     124     Na       1          8.999809                              0.000191
     125     Na       1          9.000122                             -0.000122
     126     Na       1          8.999809                              0.000191
     127     Na       1          9.000159                             -0.000159
     128     Na       1          8.999686                              0.000314
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.003                        -0.003
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.003                        -0.003
      6       Na     1       9.000          9.003                        -0.003
      7       Na     1       9.000          9.003                        -0.003
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.003                        -0.003
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          9.003                        -0.003
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.003                        -0.003
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.003                        -0.003
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.003                        -0.003
     23       Na     1       9.000          9.003                        -0.003
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.003                        -0.003
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.003                        -0.003
     28       Na     1       9.000          9.003                        -0.003
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.003                        -0.003
     31       Na     1       9.000          9.003                        -0.003
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.003                        -0.003
     34       Na     1       9.000          9.003                        -0.003
     35       Na     1       9.000          9.003                        -0.003
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.003                        -0.003
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.003                        -0.003
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.003                        -0.003
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.003                        -0.003
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.003                        -0.003
     49       Na     1       9.000          9.003                        -0.003
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.003                        -0.003
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.003                        -0.003
     55       Na     1       9.000          9.003                        -0.003
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.003                        -0.003
     58       Na     1       9.000          9.003                        -0.003
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.003                        -0.003
     64       Na     1       9.000          9.003                        -0.003
     65       Na     1       9.000          9.003                        -0.003
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.003                        -0.003
     68       Na     1       9.000          9.003                        -0.003
     69       Na     1       9.000          9.003                        -0.003
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.003                        -0.003
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.003                        -0.003
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.003                        -0.003
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.003                        -0.003
     81       Na     1       9.000          9.003                        -0.003
     82       Na     1       9.000          9.003                        -0.003
     83       Na     1       9.000          9.003                        -0.003
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.003                        -0.003
     86       Na     1       9.000          9.003                        -0.003
     87       Na     1       9.000          9.003                        -0.003
     88       Na     1       9.000          9.003                        -0.003
     89       Na     1       9.000          9.003                        -0.003
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.003                        -0.003
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.003                        -0.003
     99       Na     1       9.000          9.003                        -0.003
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.003                        -0.003
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.003                        -0.003
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.003                        -0.003
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.003                        -0.003
    110       Na     1       9.000          9.003                        -0.003
    111       Na     1       9.000          9.003                        -0.003
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.003                        -0.003
    114       Na     1       9.000          9.003                        -0.003
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.003                        -0.003
    117       Na     1       9.000          9.003                        -0.003
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.003                        -0.003
    128       Na     1       9.000          9.003                        -0.003

  Total Charge                                                           -0.428
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9157124333        0.0842875667
  Core density on regular grids:             1151.9951513616       -0.0048486384
  Total charge density on r-space grids:        0.0794389283
  Total charge density g-space grids:           0.0794389283


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.542633368042516


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00651600     0.00651600     0.00651600
      2      1      Na          0.00634089     0.00634089     0.00634089
      3      1      Na          0.00648393     0.00648393     0.00627916
      4      1      Na          0.00631172     0.00631172     0.00613455
      5      1      Na          0.00645260     0.00645260     0.00606071
      6      1      Na          0.00628195     0.00628195     0.00591990
      7      1      Na          0.00642221     0.00642221     0.00586449
      8      1      Na          0.00625261     0.00625261     0.00570195
      9      1      Na          0.00648393     0.00627916     0.00648393
     10      1      Na          0.00631172     0.00613455     0.00631172
     11      1      Na          0.00645197     0.00624981     0.00624981
     12      1      Na          0.00628035     0.00610679     0.00610679
     13      1      Na          0.00642077     0.00622215     0.00603061
     14      1      Na          0.00625117     0.00607998     0.00589238
     15      1      Na          0.00639049     0.00619394     0.00583622
     16      1      Na          0.00622195     0.00605216     0.00567386
     17      1      Na          0.00645260     0.00606071     0.00645260
     18      1      Na          0.00628195     0.00591990     0.00628195
     19      1      Na          0.00642077     0.00603061     0.00622215
     20      1      Na          0.00625117     0.00589238     0.00607998
     21      1      Na          0.00638967     0.00600416     0.00600416
     22      1      Na          0.00622179     0.00586522     0.00586522
     23      1      Na          0.00635951     0.00597816     0.00580800
     24      1      Na          0.00619277     0.00583942     0.00564750
     25      1      Na          0.00642221     0.00586449     0.00642221
     26      1      Na          0.00625261     0.00570195     0.00625261
     27      1      Na          0.00639049     0.00583622     0.00619394
     28      1      Na          0.00622195     0.00567386     0.00605216
     29      1      Na          0.00635951     0.00580800     0.00597816
     30      1      Na          0.00619277     0.00564750     0.00583942
     31      1      Na          0.00632946     0.00578299     0.00578299
     32      1      Na          0.00616401     0.00562512     0.00562512
     33      1      Na          0.00627916     0.00648393     0.00648393
     34      1      Na          0.00613455     0.00631172     0.00631172
     35      1      Na          0.00624981     0.00645197     0.00624981
     36      1      Na          0.00610679     0.00628035     0.00610679
     37      1      Na          0.00622215     0.00642077     0.00603061
     38      1      Na          0.00607998     0.00625117     0.00589238
     39      1      Na          0.00619394     0.00639049     0.00583622
     40      1      Na          0.00605216     0.00622195     0.00567386
     41      1      Na          0.00624981     0.00624981     0.00645197
     42      1      Na          0.00610679     0.00610679     0.00628035
     43      1      Na          0.00621983     0.00621983     0.00621983
     44      1      Na          0.00607816     0.00607816     0.00607816
     45      1      Na          0.00619107     0.00619107     0.00600171
     46      1      Na          0.00605113     0.00605113     0.00586459
     47      1      Na          0.00616338     0.00616338     0.00580769
     48      1      Na          0.00602287     0.00602287     0.00564494
     49      1      Na          0.00622215     0.00603061     0.00642077
     50      1      Na          0.00607998     0.00589238     0.00625117
     51      1      Na          0.00619107     0.00600171     0.00619107
     52      1      Na          0.00605113     0.00586459     0.00605113
     53      1      Na          0.00616209     0.00597503     0.00597503
     54      1      Na          0.00602162     0.00583688     0.00583688
     55      1      Na          0.00613349     0.00594813     0.00577857
     56      1      Na          0.00599498     0.00581136     0.00562029
     57      1      Na          0.00619394     0.00583622     0.00639049
     58      1      Na          0.00605216     0.00567386     0.00622195
     59      1      Na          0.00616338     0.00580769     0.00616338
     60      1      Na          0.00602287     0.00564494     0.00602287
     61      1      Na          0.00613349     0.00577857     0.00594813
     62      1      Na          0.00599498     0.00562029     0.00581136
     63      1      Na          0.00610509     0.00575249     0.00575249
     64      1      Na          0.00596838     0.00559899     0.00559899
     65      1      Na          0.00606071     0.00645260     0.00645260
     66      1      Na          0.00591990     0.00628195     0.00628195
     67      1      Na          0.00603061     0.00642077     0.00622215
     68      1      Na          0.00589238     0.00625117     0.00607998
     69      1      Na          0.00600416     0.00638967     0.00600416
     70      1      Na          0.00586522     0.00622179     0.00586522
     71      1      Na          0.00597816     0.00635951     0.00580800
     72      1      Na          0.00583942     0.00619277     0.00564750
     73      1      Na          0.00603061     0.00622215     0.00642077
     74      1      Na          0.00589238     0.00607998     0.00625117
     75      1      Na          0.00600171     0.00619107     0.00619107
     76      1      Na          0.00586459     0.00605113     0.00605113
     77      1      Na          0.00597503     0.00616209     0.00597503
     78      1      Na          0.00583688     0.00602162     0.00583688
     79      1      Na          0.00594813     0.00613349     0.00577857
     80      1      Na          0.00581136     0.00599498     0.00562029
     81      1      Na          0.00600416     0.00600416     0.00638967
     82      1      Na          0.00586522     0.00586522     0.00622179
     83      1      Na          0.00597503     0.00597503     0.00616209
     84      1      Na          0.00583688     0.00583688     0.00602162
     85      1      Na          0.00594775     0.00594775     0.00594775
     86      1      Na          0.00580947     0.00580947     0.00580947
     87      1      Na          0.00591950     0.00591950     0.00575190
     88      1      Na          0.00578549     0.00578549     0.00559602
     89      1      Na          0.00597816     0.00580800     0.00635951
     90      1      Na          0.00583942     0.00564750     0.00619277
     91      1      Na          0.00594813     0.00577857     0.00613349
     92      1      Na          0.00581136     0.00562029     0.00599498
     93      1      Na          0.00591950     0.00575190     0.00591950
     94      1      Na          0.00578549     0.00559602     0.00578549
     95      1      Na          0.00589335     0.00572666     0.00572666
     96      1      Na          0.00576134     0.00557402     0.00557402
     97      1      Na          0.00586449     0.00642221     0.00642221
     98      1      Na          0.00570195     0.00625261     0.00625261
     99      1      Na          0.00583622     0.00639049     0.00619394
    100      1      Na          0.00567386     0.00622195     0.00605216
    101      1      Na          0.00580800     0.00635951     0.00597816
    102      1      Na          0.00564750     0.00619277     0.00583942
    103      1      Na          0.00578299     0.00632946     0.00578299
    104      1      Na          0.00562512     0.00616401     0.00562512
    105      1      Na          0.00583622     0.00619394     0.00639049
    106      1      Na          0.00567386     0.00605216     0.00622195
    107      1      Na          0.00580769     0.00616338     0.00616338
    108      1      Na          0.00564494     0.00602287     0.00602287
    109      1      Na          0.00577857     0.00613349     0.00594813
    110      1      Na          0.00562029     0.00599498     0.00581136
    111      1      Na          0.00575249     0.00610509     0.00575249
    112      1      Na          0.00559899     0.00596838     0.00559899
    113      1      Na          0.00580800     0.00597816     0.00635951
    114      1      Na          0.00564750     0.00583942     0.00619277
    115      1      Na          0.00577857     0.00594813     0.00613349
    116      1      Na          0.00562029     0.00581136     0.00599498
    117      1      Na          0.00575190     0.00591950     0.00591950
    118      1      Na          0.00559602     0.00578549     0.00578549
    119      1      Na          0.00572666     0.00589335     0.00572666
    120      1      Na          0.00557402     0.00576134     0.00557402
    121      1      Na          0.00578299     0.00578299     0.00632946
    122      1      Na          0.00562512     0.00562512     0.00616401
    123      1      Na          0.00575249     0.00575249     0.00610509
    124      1      Na          0.00559899     0.00559899     0.00596838
    125      1      Na          0.00572666     0.00572666     0.00589335
    126      1      Na          0.00557402     0.00557402     0.00576134
    127      1      Na          0.00570377     0.00570377     0.00570377
    128      1      Na          0.00555283     0.00555283     0.00555283
 SUM OF ATOMIC FORCES           0.77017441     0.77017441     0.77017441     1.33398121
 
 MD_ENERGIES| Initialization proceeding
 

 ******************************** GO CP2K GO! **********************************
 INITIAL POTENTIAL ENERGY[hartree]     =                     -0.603754263337E+04
 INITIAL KINETIC ENERGY[hartree]       =                      0.180983496869E+00
 INITIAL TEMPERATURE[K]                =                                 300.000
 INITIAL VOLUME[bohr^3]                =                      0.340995350469E+05
 INITIAL CELL LNTHS[bohr]   =      0.3242770E+02   0.3242770E+02   0.3242770E+02
 INITIAL CELL ANGLS[deg]    =      0.9000000E+02   0.9000000E+02   0.9000000E+02
 ******************************** GO CP2K GO! **********************************

 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171100932        0.0828899068
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779442966
  Total charge density g-space grids:           0.0779442966

     1 Broy./Diag. 0.10E+00    4.7     0.00563836     -6037.5439544622 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171101536        0.0828898464
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779442362
  Total charge density g-space grids:           0.0779442362

     2 Broy./Diag. 0.10E+00    6.8     0.00009295     -6037.5451474997 -1.19E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171105734        0.0828894266
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779438164
  Total charge density g-space grids:           0.0779438164

     3 Broy./Diag. 0.10E+00    7.7     0.00058843     -6037.5452305642 -8.31E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171106720        0.0828893280
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779437178
  Total charge density g-space grids:           0.0779437178

     4 Broy./Diag. 0.10E+00    8.2     0.00012466     -6037.5452924267 -6.19E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107938        0.0828892062
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779435960
  Total charge density g-space grids:           0.0779435960

     5 Broy./Diag. 0.10E+00    8.8     0.00017685     -6037.5453382662 -4.58E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107814        0.0828892186
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436084
  Total charge density g-space grids:           0.0779436084

     6 Broy./Diag. 0.10E+00    9.5     0.00004863     -6037.5453621936 -2.39E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107278        0.0828892722
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436620
  Total charge density g-space grids:           0.0779436620

     7 Broy./Diag. 0.10E+00   10.4     0.00017195     -6037.5453685340 -6.34E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107287        0.0828892713
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436611
  Total charge density g-space grids:           0.0779436611

     8 Broy./Diag. 0.10E+00   11.6     0.00001126     -6037.5453700784 -1.54E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107367        0.0828892633
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436531
  Total charge density g-space grids:           0.0779436531

     9 Broy./Diag. 0.10E+00   12.9     0.00005389     -6037.5453669345  3.14E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107374        0.0828892626
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436524
  Total charge density g-space grids:           0.0779436524

    10 Broy./Diag. 0.10E+00   14.2     0.00000251     -6037.5453603924  6.54E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107411        0.0828892589
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436487
  Total charge density g-space grids:           0.0779436487

    11 Broy./Diag. 0.10E+00   14.3     0.00001546     -6037.5453582149  2.18E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107407        0.0828892593
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436491
  Total charge density g-space grids:           0.0779436491

    12 Broy./Diag. 0.10E+00   14.3     0.00000115     -6037.5453563638  1.85E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107378        0.0828892622
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436520
  Total charge density g-space grids:           0.0779436520

    13 Broy./Diag. 0.10E+00   14.3     0.00000747     -6037.5453566881 -3.24E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107379        0.0828892621
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436519
  Total charge density g-space grids:           0.0779436519

    14 Broy./Diag. 0.10E+00   14.3     0.00000067     -6037.5453574555 -7.67E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107385        0.0828892615
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436513
  Total charge density g-space grids:           0.0779436513

    15 Broy./Diag. 0.10E+00   14.4     0.00000334     -6037.5453578958 -4.40E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107387        0.0828892613
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436511
  Total charge density g-space grids:           0.0779436511

    16 Broy./Diag. 0.10E+00   14.9     0.00000091     -6037.5453582726 -3.77E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107388        0.0828892612
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436510
  Total charge density g-space grids:           0.0779436510

    17 Broy./Diag. 0.10E+00   14.3     0.00000089     -6037.5453582810 -8.39E-09

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107387        0.0828892613
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436511
  Total charge density g-space grids:           0.0779436511

    18 Broy./Diag. 0.10E+00   14.3     0.00000035     -6037.5453581967  8.43E-08

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107387        0.0828892613
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436511
  Total charge density g-space grids:           0.0779436511

    19 Broy./Diag. 0.10E+00   14.3     0.00000033     -6037.5453580439  1.53E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107387        0.0828892613
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436511
  Total charge density g-space grids:           0.0779436511

    20 Broy./Diag. 0.10E+00   14.3     0.00000006     -6037.5453579809  6.31E-08

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9171107387        0.0828892613
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436511
  Total charge density g-space grids:           0.0779436511

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.70031148568296
  Hartree energy:                                            3418.82422928859341
  Exchange-correlation energy:                               -901.41860860145539
  Electronic entropic energy:                                  -0.02054526710426
  Fermi energy:                                                 0.04228935011273

  Total energy:                                             -6037.54535798085180

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.999642                              0.000358
       2     Na       1          9.000248                             -0.000248
       3     Na       1          8.999748                              0.000252
       4     Na       1          9.000150                             -0.000150
       5     Na       1          8.999522                              0.000478
       6     Na       1          9.000273                             -0.000273
       7     Na       1          8.999547                              0.000453
       8     Na       1          9.000091                             -0.000091
       9     Na       1          9.000019                             -0.000019
      10     Na       1          8.999914                              0.000086
      11     Na       1          9.000269                             -0.000269
      12     Na       1          9.000066                             -0.000066
      13     Na       1          9.000165                             -0.000165
      14     Na       1          8.999722                              0.000278
      15     Na       1          9.000009                             -0.000009
      16     Na       1          8.999897                              0.000103
      17     Na       1          8.999694                              0.000306
      18     Na       1          9.000269                             -0.000269
      19     Na       1          8.999916                              0.000084
      20     Na       1          9.000075                             -0.000075
      21     Na       1          8.999956                              0.000044
      22     Na       1          8.999919                              0.000081
      23     Na       1          8.999725                              0.000275
      24     Na       1          9.000136                             -0.000136
      25     Na       1          8.999772                              0.000228
      26     Na       1          9.000146                             -0.000146
      27     Na       1          8.999851                              0.000149
      28     Na       1          9.000036                             -0.000036
      29     Na       1          8.999880                              0.000120
      30     Na       1          8.999926                              0.000074
      31     Na       1          8.999880                              0.000120
      32     Na       1          8.999871                              0.000129
      33     Na       1          8.999710                              0.000290
      34     Na       1          8.999870                              0.000130
      35     Na       1          8.999803                              0.000197
      36     Na       1          8.999974                              0.000026
      37     Na       1          8.999991                              0.000009
      38     Na       1          8.999923                              0.000077
      39     Na       1          9.000201                             -0.000201
      40     Na       1          8.999786                              0.000214
      41     Na       1          8.999938                              0.000062
      42     Na       1          9.000289                             -0.000289
      43     Na       1          9.000204                             -0.000204
      44     Na       1          9.000198                             -0.000198
      45     Na       1          9.000041                             -0.000041
      46     Na       1          9.000191                             -0.000191
      47     Na       1          8.999999                              0.000001
      48     Na       1          9.000195                             -0.000195
      49     Na       1          8.999752                              0.000248
      50     Na       1          9.000106                             -0.000106
      51     Na       1          9.000324                             -0.000324
      52     Na       1          9.000005                             -0.000005
      53     Na       1          9.000124                             -0.000124
      54     Na       1          8.999943                              0.000057
      55     Na       1          9.000161                             -0.000161
      56     Na       1          9.000043                             -0.000043
      57     Na       1          9.000176                             -0.000176
      58     Na       1          8.999988                              0.000012
      59     Na       1          8.999975                              0.000025
      60     Na       1          8.999976                              0.000024
      61     Na       1          9.000178                             -0.000178
      62     Na       1          8.999947                              0.000053
      63     Na       1          9.000349                             -0.000349
      64     Na       1          8.999575                              0.000425
      65     Na       1          8.999950                              0.000050
      66     Na       1          9.000103                             -0.000103
      67     Na       1          8.999959                              0.000041
      68     Na       1          9.000009                             -0.000009
      69     Na       1          8.999875                              0.000125
      70     Na       1          8.999983                              0.000017
      71     Na       1          9.000243                             -0.000243
      72     Na       1          8.999853                              0.000147
      73     Na       1          9.000139                             -0.000139
      74     Na       1          9.000141                             -0.000141
      75     Na       1          9.000123                             -0.000123
      76     Na       1          9.000271                             -0.000271
      77     Na       1          8.999821                              0.000179
      78     Na       1          9.000185                             -0.000185
      79     Na       1          9.000249                             -0.000249
      80     Na       1          9.000082                             -0.000082
      81     Na       1          8.999784                              0.000216
      82     Na       1          8.999888                              0.000112
      83     Na       1          9.000048                             -0.000048
      84     Na       1          8.999995                              0.000005
      85     Na       1          8.999935                              0.000065
      86     Na       1          8.999967                              0.000033
      87     Na       1          8.999970                              0.000030
      88     Na       1          8.999926                              0.000074
      89     Na       1          8.999765                              0.000235
      90     Na       1          9.000198                             -0.000198
      91     Na       1          9.000052                             -0.000052
      92     Na       1          9.000083                             -0.000083
      93     Na       1          8.999990                              0.000010
      94     Na       1          9.000014                             -0.000014
      95     Na       1          9.000173                             -0.000173
      96     Na       1          8.999612                              0.000388
      97     Na       1          9.000009                             -0.000009
      98     Na       1          8.999985                              0.000015
      99     Na       1          8.999732                              0.000268
     100     Na       1          9.000105                             -0.000105
     101     Na       1          8.999950                              0.000050
     102     Na       1          9.000069                             -0.000069
     103     Na       1          8.999906                              0.000094
     104     Na       1          8.999825                              0.000175
     105     Na       1          9.000150                             -0.000150
     106     Na       1          8.999779                              0.000221
     107     Na       1          9.000131                             -0.000131
     108     Na       1          9.000042                             -0.000042
     109     Na       1          8.999998                              0.000002
     110     Na       1          8.999777                              0.000223
     111     Na       1          9.000431                             -0.000431
     112     Na       1          8.999811                              0.000189
     113     Na       1          8.999812                              0.000188
     114     Na       1          9.000053                             -0.000053
     115     Na       1          9.000048                             -0.000048
     116     Na       1          8.999976                              0.000024
     117     Na       1          9.000324                             -0.000324
     118     Na       1          8.999983                              0.000017
     119     Na       1          9.000172                             -0.000172
     120     Na       1          8.999972                              0.000028
     121     Na       1          9.000061                             -0.000061
     122     Na       1          9.000039                             -0.000039
     123     Na       1          9.000239                             -0.000239
     124     Na       1          8.999910                              0.000090
     125     Na       1          9.000312                             -0.000312
     126     Na       1          8.999693                              0.000307
     127     Na       1          9.000399                             -0.000399
     128     Na       1          8.999653                              0.000347
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.003                        -0.003
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.003                        -0.003
      6       Na     1       9.000          9.003                        -0.003
      7       Na     1       9.000          9.003                        -0.003
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.003                        -0.003
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          9.003                        -0.003
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.003                        -0.003
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.003                        -0.003
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.003                        -0.003
     23       Na     1       9.000          9.003                        -0.003
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.003                        -0.003
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.003                        -0.003
     28       Na     1       9.000          9.003                        -0.003
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.003                        -0.003
     31       Na     1       9.000          9.003                        -0.003
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.003                        -0.003
     34       Na     1       9.000          9.003                        -0.003
     35       Na     1       9.000          9.003                        -0.003
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.003                        -0.003
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.003                        -0.003
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.003                        -0.003
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.003                        -0.003
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.003                        -0.003
     49       Na     1       9.000          9.003                        -0.003
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.003                        -0.003
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.003                        -0.003
     55       Na     1       9.000          9.003                        -0.003
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.003                        -0.003
     58       Na     1       9.000          9.003                        -0.003
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.003                        -0.003
     64       Na     1       9.000          9.003                        -0.003
     65       Na     1       9.000          9.003                        -0.003
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.003                        -0.003
     68       Na     1       9.000          9.003                        -0.003
     69       Na     1       9.000          9.003                        -0.003
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.003                        -0.003
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.003                        -0.003
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.003                        -0.003
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.003                        -0.003
     81       Na     1       9.000          9.003                        -0.003
     82       Na     1       9.000          9.003                        -0.003
     83       Na     1       9.000          9.003                        -0.003
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.003                        -0.003
     86       Na     1       9.000          9.003                        -0.003
     87       Na     1       9.000          9.003                        -0.003
     88       Na     1       9.000          9.003                        -0.003
     89       Na     1       9.000          9.003                        -0.003
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.003                        -0.003
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.003                        -0.003
     99       Na     1       9.000          9.003                        -0.003
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.003                        -0.003
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.003                        -0.003
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.003                        -0.003
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.003                        -0.003
    110       Na     1       9.000          9.003                        -0.003
    111       Na     1       9.000          9.003                        -0.003
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.003                        -0.003
    114       Na     1       9.000          9.003                        -0.003
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.003                        -0.003
    117       Na     1       9.000          9.003                        -0.003
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.003                        -0.003
    128       Na     1       9.000          9.003                        -0.003

  Total Charge                                                           -0.430
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9171107387        0.0828892613
  Core density on regular grids:             1151.9950543898       -0.0049456102
  Total charge density on r-space grids:        0.0779436511
  Total charge density g-space grids:           0.0779436511


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.545358027714428


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00543339    -0.00582159    -0.00616505
      2      1      Na          0.00599183    -0.00636815    -0.00632531
      3      1      Na         -0.00615882    -0.00602710    -0.00604281
      4      1      Na          0.00499505    -0.00557256     0.00547151
      5      1      Na          0.00526109    -0.00586956     0.00570544
      6      1      Na          0.00574723    -0.00599779     0.00503493
      7      1      Na          0.00628187    -0.00598885     0.00529777
      8      1      Na         -0.00559905    -0.00581549     0.00598064
      9      1      Na         -0.00564550     0.00552052    -0.00575061
     10      1      Na         -0.00629854     0.00493364    -0.00610561
     11      1      Na         -0.00607693     0.00520373    -0.00613477
     12      1      Na          0.00574868     0.00614397     0.00529826
     13      1      Na          0.00640966     0.00597631    -0.00614036
     14      1      Na         -0.00604728     0.00610162     0.00530538
     15      1      Na         -0.00617635     0.00510359     0.00567703
     16      1      Na          0.00500937     0.00553115     0.00530363
     17      1      Na         -0.00631444    -0.00598008     0.00573126
     18      1      Na         -0.00631912     0.00560799     0.00597751
     19      1      Na          0.00606724     0.00596297     0.00629104
     20      1      Na         -0.00603350     0.00527792     0.00568185
     21      1      Na          0.00588810     0.00586099     0.00481253
     22      1      Na         -0.00585718     0.00580696     0.00605079
     23      1      Na          0.00550412     0.00585441     0.00602241
     24      1      Na         -0.00490635     0.00577889     0.00542769
     25      1      Na         -0.00567269     0.00525997    -0.00590170
     26      1      Na          0.00522866     0.00495827     0.00529965
     27      1      Na          0.00605735    -0.00609721     0.00587869
     28      1      Na          0.00596973     0.00559408     0.00597873
     29      1      Na         -0.00531477     0.00575859     0.00550505
     30      1      Na         -0.00574742     0.00558132     0.00597980
     31      1      Na         -0.00611131     0.00500142     0.00517308
     32      1      Na         -0.00592576     0.00522084     0.00499279
     33      1      Na          0.00491655     0.00551861     0.00550543
     34      1      Na          0.00584986    -0.00598301    -0.00607447
     35      1      Na          0.00508900     0.00584057    -0.00608235
     36      1      Na         -0.00595321    -0.00586342     0.00592594
     37      1      Na         -0.00556347     0.00581848     0.00617490
     38      1      Na          0.00617021     0.00516309     0.00547090
     39      1      Na          0.00615347    -0.00626087     0.00583086
     40      1      Na         -0.00581213     0.00620276     0.00554306
     41      1      Na          0.00598119     0.00598888    -0.00542775
     42      1      Na          0.00642264    -0.00615696    -0.00628603
     43      1      Na         -0.00638882    -0.00648091    -0.00647418
     44      1      Na          0.00594997    -0.00638361     0.00616157
     45      1      Na         -0.00556180    -0.00560260     0.00592889
     46      1      Na          0.00631789     0.00645979    -0.00644799
     47      1      Na          0.00576020     0.00593163    -0.00573842
     48      1      Na          0.00562772     0.00513201     0.00551659
     49      1      Na         -0.00572089     0.00608241    -0.00614501
     50      1      Na          0.00568952     0.00611760     0.00601247
     51      1      Na          0.00583401     0.00597983     0.00617591
     52      1      Na          0.00534403    -0.00616134     0.00534201
     53      1      Na          0.00562659     0.00470985     0.00526313
     54      1      Na          0.00594960     0.00573596     0.00566432
     55      1      Na         -0.00569192     0.00608125    -0.00596607
     56      1      Na         -0.00624710    -0.00639265     0.00582566
     57      1      Na          0.00540961     0.00581793    -0.00597889
     58      1      Na          0.00497388     0.00573783     0.00534034
     59      1      Na          0.00594440     0.00573835     0.00532640
     60      1      Na          0.00587309     0.00592394     0.00625562
     61      1      Na         -0.00613971     0.00529966     0.00530164
     62      1      Na          0.00575582     0.00624135     0.00575707
     63      1      Na          0.00623103     0.00564566     0.00599073
     64      1      Na          0.00539596     0.00596519     0.00514119
     65      1      Na         -0.00619687     0.00576925    -0.00557387
     66      1      Na          0.00572119    -0.00596450     0.00542678
     67      1      Na         -0.00629885     0.00588379     0.00544321
     68      1      Na          0.00503261     0.00558442     0.00505101
     69      1      Na          0.00566203     0.00616780     0.00582192
     70      1      Na          0.00522119     0.00588397    -0.00546045
     71      1      Na          0.00537222     0.00559549     0.00453133
     72      1      Na          0.00589770    -0.00598327     0.00594596
     73      1      Na          0.00551847    -0.00553287     0.00586745
     74      1      Na          0.00614489     0.00522230    -0.00598035
     75      1      Na         -0.00640769    -0.00637264    -0.00643193
     76      1      Na          0.00632279    -0.00571481     0.00630092
     77      1      Na         -0.00605678    -0.00565836     0.00489862
     78      1      Na          0.00620814     0.00601491    -0.00608186
     79      1      Na          0.00580721     0.00633858    -0.00634644
     80      1      Na          0.00560979     0.00487766     0.00581627
     81      1      Na          0.00612632     0.00540232     0.00522643
     82      1      Na         -0.00569068     0.00554386    -0.00586140
     83      1      Na          0.00605450    -0.00578568     0.00617591
     84      1      Na          0.00604437     0.00511581     0.00547523
     85      1      Na         -0.00625894     0.00626440     0.00634758
     86      1      Na          0.00592347     0.00547846     0.00523203
     87      1      Na          0.00590412     0.00503100     0.00574820
     88      1      Na          0.00531094     0.00613256     0.00525671
     89      1      Na          0.00490832     0.00501161    -0.00555973
     90      1      Na          0.00595879     0.00532272    -0.00630265
     91      1      Na          0.00635732     0.00579440    -0.00597460
     92      1      Na          0.00548574     0.00548780     0.00589243
     93      1      Na          0.00611228     0.00571161    -0.00560845
     94      1      Na          0.00599529     0.00527560    -0.00628435
     95      1      Na         -0.00601005     0.00555646     0.00501932
     96      1      Na          0.00555449     0.00541477     0.00566738
     97      1      Na          0.00526981     0.00592811    -0.00544990
     98      1      Na          0.00538994     0.00569843    -0.00590911
     99      1      Na          0.00584019     0.00600320     0.00616153
    100      1      Na          0.00560120    -0.00594547     0.00589409
    101      1      Na         -0.00636283    -0.00596518     0.00627135
    102      1      Na          0.00505010    -0.00598530     0.00596395
    103      1      Na          0.00557342    -0.00568708     0.00591039
    104      1      Na          0.00544407    -0.00623532     0.00563822
    105      1      Na          0.00436202     0.00548222     0.00609025
    106      1      Na         -0.00601063     0.00568407     0.00533999
    107      1      Na          0.00510141    -0.00524774     0.00520277
    108      1      Na         -0.00613797     0.00546593     0.00610555
    109      1      Na          0.00584305     0.00605197     0.00549341
    110      1      Na          0.00495825     0.00608846     0.00514864
    111      1      Na          0.00514711    -0.00573271     0.00594939
    112      1      Na          0.00476814     0.00510320     0.00503821
    113      1      Na         -0.00543152     0.00636849    -0.00634626
    114      1      Na          0.00538161     0.00584200     0.00556880
    115      1      Na         -0.00551284     0.00523105    -0.00522457
    116      1      Na          0.00516167     0.00582059    -0.00576596
    117      1      Na          0.00582271    -0.00617477     0.00619519
    118      1      Na          0.00516079     0.00523481     0.00555690
    119      1      Na          0.00575885     0.00550696    -0.00590419
    120      1      Na          0.00485871     0.00616449     0.00538213
    121      1      Na          0.00552458     0.00599961     0.00596215
    122      1      Na          0.00573529     0.00619013     0.00597574
    123      1      Na          0.00577786     0.00635722     0.00630543
    124      1      Na          0.00530549     0.00463566    -0.00604578
    125      1      Na          0.00629670     0.00567121     0.00634013
    126      1      Na          0.00491857     0.00570873     0.00508095
    127      1      Na          0.00646809    -0.00625500    -0.00640924
    128      1      Na          0.00531402     0.00567643     0.00540990
 SUM OF ATOMIC FORCES           0.28228778     0.31790190     0.28075335     0.50948057

 Centre of mass motion (COM):                            x =        0.0000020374
                                                         y =        0.0000021064
                                                         z =        0.0000020344

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                                1
 TIME [fs]                    =                                         0.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736229474E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      439.86               439.86
 ENERGY DRIFT PER ATOM [K]    =         -0.159087523098E+01   0.000000000000E+00
 POTENTIAL ENERGY[hartree]    =         -0.603754535803E+04  -0.603754535803E+04
 KINETIC ENERGY [hartree]     =          0.182590201669E+00   0.182590201669E+00
 TEMPERATURE [K]              =                     302.663              302.663
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 0

  B(1) =   2.000000
  B(2) =  -1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194671407        0.0805328593
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755012083
  Total charge density g-space grids:           0.0755012083

     1 Broy./Diag. 0.10E+00    4.7     0.00586254     -6037.5483479479 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194671930        0.0805328070
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755011561
  Total charge density g-space grids:           0.0755011561

     2 Broy./Diag. 0.10E+00    6.8     0.00005908     -6037.5458639212  2.48E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676401        0.0805323599
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755007089
  Total charge density g-space grids:           0.0755007089

     3 Broy./Diag. 0.10E+00    7.7     0.00048577     -6037.5485225029 -2.66E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676734        0.0805323266
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006756
  Total charge density g-space grids:           0.0755006756

     4 Broy./Diag. 0.10E+00    8.2     0.00007384     -6037.5496731708 -1.15E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194677306        0.0805322694
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006185
  Total charge density g-space grids:           0.0755006185

     5 Broy./Diag. 0.10E+00    8.8     0.00017108     -6037.5499895480 -3.16E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194677182        0.0805322818
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006308
  Total charge density g-space grids:           0.0755006308

     6 Broy./Diag. 0.10E+00    9.5     0.00005569     -6037.5499965925 -7.04E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676897        0.0805323103
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006593
  Total charge density g-space grids:           0.0755006593

     7 Broy./Diag. 0.10E+00   10.5     0.00011159     -6037.5497218483  2.75E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676900        0.0805323100
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006590
  Total charge density g-space grids:           0.0755006590

     8 Broy./Diag. 0.10E+00   11.6     0.00001121     -6037.5496981769  2.37E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676934        0.0805323066
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006557
  Total charge density g-space grids:           0.0755006557

     9 Broy./Diag. 0.10E+00   12.9     0.00004819     -6037.5498198394 -1.22E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676938        0.0805323062
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006552
  Total charge density g-space grids:           0.0755006552

    10 Broy./Diag. 0.10E+00   14.3     0.00000231     -6037.5498434820 -2.36E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676966        0.0805323034
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006524
  Total charge density g-space grids:           0.0755006524

    11 Broy./Diag. 0.10E+00   14.4     0.00001634     -6037.5498209809  2.25E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676963        0.0805323037
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006527
  Total charge density g-space grids:           0.0755006527

    12 Broy./Diag. 0.10E+00   14.2     0.00000113     -6037.5498093202  1.17E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676942        0.0805323058
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006548
  Total charge density g-space grids:           0.0755006548

    13 Broy./Diag. 0.10E+00   14.2     0.00000635     -6037.5498027211  6.60E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676942        0.0805323058
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006548
  Total charge density g-space grids:           0.0755006548

    14 Broy./Diag. 0.10E+00   14.2     0.00000063     -6037.5498027183  2.83E-09

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676943        0.0805323057
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006547
  Total charge density g-space grids:           0.0755006547

    15 Broy./Diag. 0.10E+00   14.3     0.00000258     -6037.5498078918 -5.17E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676945        0.0805323055
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006546
  Total charge density g-space grids:           0.0755006546

    16 Broy./Diag. 0.10E+00   14.2     0.00000098     -6037.5498108166 -2.92E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676946        0.0805323054
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006545
  Total charge density g-space grids:           0.0755006545

    17 Broy./Diag. 0.10E+00   14.3     0.00000075     -6037.5498118563 -1.04E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676946        0.0805323054
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006544
  Total charge density g-space grids:           0.0755006544

    18 Broy./Diag. 0.10E+00   14.3     0.00000031     -6037.5498111221  7.34E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676946        0.0805323054
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006544
  Total charge density g-space grids:           0.0755006544

    19 Broy./Diag. 0.10E+00   14.2     0.00000039     -6037.5498094939  1.63E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676946        0.0805323054
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006544
  Total charge density g-space grids:           0.0755006544

    20 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5498090795  4.14E-07

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9194676946        0.0805323054
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006544
  Total charge density g-space grids:           0.0755006544

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.70059933320226
  Hartree energy:                                            3418.82116733581825
  Exchange-correlation energy:                               -901.42028892182259
  Electronic entropic energy:                                  -0.02054194011759
  Fermi energy:                                                 0.04228869845835

  Total energy:                                             -6037.54980907946901

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.999539                              0.000461
       2     Na       1          9.000279                             -0.000279
       3     Na       1          8.999660                              0.000340
       4     Na       1          9.000191                             -0.000191
       5     Na       1          8.999244                              0.000756
       6     Na       1          9.000391                             -0.000391
       7     Na       1          8.999233                              0.000767
       8     Na       1          9.000156                             -0.000156
       9     Na       1          9.000196                             -0.000196
      10     Na       1          8.999725                              0.000275
      11     Na       1          9.000552                             -0.000552
      12     Na       1          9.000063                             -0.000063
      13     Na       1          9.000366                             -0.000366
      14     Na       1          8.999389                              0.000611
      15     Na       1          9.000070                             -0.000070
      16     Na       1          8.999867                              0.000133
      17     Na       1          8.999530                              0.000470
      18     Na       1          9.000371                             -0.000371
      19     Na       1          8.999916                              0.000084
      20     Na       1          9.000031                             -0.000031
      21     Na       1          9.000006                             -0.000006
      22     Na       1          8.999721                              0.000279
      23     Na       1          8.999465                              0.000535
      24     Na       1          9.000326                             -0.000326
      25     Na       1          8.999672                              0.000328
      26     Na       1          9.000293                             -0.000293
      27     Na       1          8.999690                              0.000310
      28     Na       1          9.000104                             -0.000104
      29     Na       1          8.999775                              0.000225
      30     Na       1          8.999888                              0.000112
      31     Na       1          8.999746                              0.000254
      32     Na       1          8.999883                              0.000117
      33     Na       1          8.999596                              0.000404
      34     Na       1          8.999568                              0.000432
      35     Na       1          8.999670                              0.000330
      36     Na       1          8.999830                              0.000170
      37     Na       1          9.000001                             -0.000001
      38     Na       1          8.999779                              0.000221
      39     Na       1          9.000445                             -0.000445
      40     Na       1          8.999586                              0.000414
      41     Na       1          8.999949                              0.000051
      42     Na       1          9.000466                             -0.000466
      43     Na       1          9.000304                             -0.000304
      44     Na       1          9.000340                             -0.000340
      45     Na       1          9.000009                             -0.000009
      46     Na       1          9.000288                             -0.000288
      47     Na       1          8.999847                              0.000153
      48     Na       1          9.000449                             -0.000449
      49     Na       1          8.999522                              0.000478
      50     Na       1          9.000129                             -0.000129
      51     Na       1          9.000568                             -0.000568
      52     Na       1          8.999924                              0.000076
      53     Na       1          9.000176                             -0.000176
      54     Na       1          8.999818                              0.000182
      55     Na       1          9.000196                             -0.000196
      56     Na       1          9.000149                             -0.000149
      57     Na       1          9.000402                             -0.000402
      58     Na       1          9.000027                             -0.000027
      59     Na       1          8.999883                              0.000117
      60     Na       1          9.000007                             -0.000007
      61     Na       1          9.000274                             -0.000274
      62     Na       1          8.999966                              0.000034
      63     Na       1          9.000551                             -0.000551
      64     Na       1          8.999328                              0.000672
      65     Na       1          9.000038                             -0.000038
      66     Na       1          9.000081                             -0.000081
      67     Na       1          8.999964                              0.000036
      68     Na       1          8.999940                              0.000060
      69     Na       1          8.999817                              0.000183
      70     Na       1          8.999875                              0.000125
      71     Na       1          9.000510                             -0.000510
      72     Na       1          8.999744                              0.000256
      73     Na       1          9.000317                             -0.000317
      74     Na       1          9.000176                             -0.000176
      75     Na       1          9.000128                             -0.000128
      76     Na       1          9.000399                             -0.000399
      77     Na       1          8.999610                              0.000390
      78     Na       1          9.000271                             -0.000271
      79     Na       1          9.000325                             -0.000325
      80     Na       1          9.000297                             -0.000297
      81     Na       1          8.999644                              0.000356
      82     Na       1          8.999627                              0.000373
      83     Na       1          9.000023                             -0.000023
      84     Na       1          8.999961                              0.000039
      85     Na       1          8.999767                              0.000233
      86     Na       1          8.999953                              0.000047
      87     Na       1          8.999853                              0.000147
      88     Na       1          8.999913                              0.000087
      89     Na       1          8.999599                              0.000401
      90     Na       1          9.000370                             -0.000370
      91     Na       1          8.999986                              0.000014
      92     Na       1          9.000274                             -0.000274
      93     Na       1          8.999924                              0.000076
      94     Na       1          9.000092                             -0.000092
      95     Na       1          9.000228                             -0.000228
      96     Na       1          8.999430                              0.000570
      97     Na       1          9.000175                             -0.000175
      98     Na       1          8.999939                              0.000061
      99     Na       1          8.999499                              0.000501
     100     Na       1          9.000215                             -0.000215
     101     Na       1          8.999891                              0.000109
     102     Na       1          9.000197                             -0.000197
     103     Na       1          8.999823                              0.000177
     104     Na       1          8.999791                              0.000209
     105     Na       1          9.000373                             -0.000373
     106     Na       1          8.999491                              0.000509
     107     Na       1          9.000216                             -0.000216
     108     Na       1          9.000092                             -0.000092
     109     Na       1          8.999885                              0.000115
     110     Na       1          8.999618                              0.000382
     111     Na       1          9.000750                             -0.000750
     112     Na       1          8.999857                              0.000143
     113     Na       1          8.999589                              0.000411
     114     Na       1          9.000179                             -0.000179
     115     Na       1          9.000040                             -0.000040
     116     Na       1          9.000023                             -0.000023
     117     Na       1          9.000536                             -0.000536
     118     Na       1          9.000053                             -0.000053
     119     Na       1          9.000183                             -0.000183
     120     Na       1          9.000147                             -0.000147
     121     Na       1          9.000107                             -0.000107
     122     Na       1          9.000188                             -0.000188
     123     Na       1          9.000374                             -0.000374
     124     Na       1          9.000020                             -0.000020
     125     Na       1          9.000424                             -0.000424
     126     Na       1          8.999609                              0.000391
     127     Na       1          9.000558                             -0.000558
     128     Na       1          8.999642                              0.000358
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.004                        -0.004
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.004                        -0.004
      6       Na     1       9.000          9.003                        -0.003
      7       Na     1       9.000          9.004                        -0.004
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.003                        -0.003
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          9.003                        -0.003
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.003                        -0.003
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.004                        -0.004
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.003                        -0.003
     23       Na     1       9.000          9.004                        -0.004
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.003                        -0.003
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.003                        -0.003
     28       Na     1       9.000          9.003                        -0.003
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.003                        -0.003
     31       Na     1       9.000          9.003                        -0.003
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.003                        -0.003
     34       Na     1       9.000          9.003                        -0.003
     35       Na     1       9.000          9.003                        -0.003
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.003                        -0.003
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.003                        -0.003
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.003                        -0.003
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.003                        -0.003
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.003                        -0.003
     49       Na     1       9.000          9.003                        -0.003
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.003                        -0.003
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.003                        -0.003
     55       Na     1       9.000          9.003                        -0.003
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.003                        -0.003
     58       Na     1       9.000          9.003                        -0.003
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.003                        -0.003
     64       Na     1       9.000          9.003                        -0.003
     65       Na     1       9.000          9.004                        -0.004
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.003                        -0.003
     68       Na     1       9.000          9.003                        -0.003
     69       Na     1       9.000          9.003                        -0.003
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.003                        -0.003
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.003                        -0.003
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.003                        -0.003
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.003                        -0.003
     81       Na     1       9.000          9.004                        -0.004
     82       Na     1       9.000          9.003                        -0.003
     83       Na     1       9.000          9.004                        -0.004
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.003                        -0.003
     87       Na     1       9.000          9.003                        -0.003
     88       Na     1       9.000          9.003                        -0.003
     89       Na     1       9.000          9.003                        -0.003
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.003                        -0.003
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.003                        -0.003
     99       Na     1       9.000          9.003                        -0.003
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.003                        -0.003
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.003                        -0.003
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.004                        -0.004
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.003                        -0.003
    110       Na     1       9.000          9.003                        -0.003
    111       Na     1       9.000          9.003                        -0.003
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.003                        -0.003
    114       Na     1       9.000          9.003                        -0.003
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.003                        -0.003
    117       Na     1       9.000          9.003                        -0.003
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.003                        -0.003
    128       Na     1       9.000          9.003                        -0.003

  Total Charge                                                           -0.432
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9194676946        0.0805323054
  Core density on regular grids:             1151.9949683490       -0.0050316510
  Total charge density on r-space grids:        0.0755006545
  Total charge density g-space grids:           0.0755006545


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.549809745994935


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00455344    -0.00522980    -0.00583619
      2      1      Na          0.00558769    -0.00605864    -0.00598226
      3      1      Na         -0.00576892    -0.00552121    -0.00536604
      4      1      Na          0.00400670    -0.00479520     0.00493914
      5      1      Na          0.00433619    -0.00537730     0.00542282
      6      1      Na          0.00526351    -0.00550053     0.00429949
      7      1      Na          0.00613591    -0.00557786     0.00480147
      8      1      Na         -0.00476109    -0.00514948    -0.00606342
      9      1      Na         -0.00494160     0.00490547    -0.00511963
     10      1      Na         -0.00599487     0.00396984    -0.00566853
     11      1      Na         -0.00567941     0.00432576    -0.00561374
     12      1      Na          0.00528925    -0.00609651     0.00462162
     13      1      Na          0.00626805     0.00562713    -0.00536231
     14      1      Na         -0.00559121     0.00608610     0.00476536
     15      1      Na         -0.00596548     0.00423282     0.00555832
     16      1      Na          0.00406491     0.00511675     0.00500902
     17      1      Na         -0.00604869    -0.00510693     0.00501878
     18      1      Na         -0.00605694     0.00527859     0.00564605
     19      1      Na          0.00570893     0.00588297     0.00634622
     20      1      Na         -0.00557566     0.00472723     0.00530562
     21      1      Na          0.00548353     0.00573786     0.00390671
     22      1      Na         -0.00524275     0.00572964     0.00619844
     23      1      Na          0.00476753     0.00575484     0.00622724
     24      1      Na         -0.00375009     0.00571314     0.00526449
     25      1      Na         -0.00501868     0.00476381    -0.00542885
     26      1      Na          0.00444104     0.00439507     0.00456000
     27      1      Na          0.00557965    -0.00512230     0.00543228
     28      1      Na          0.00570876     0.00550719     0.00589285
     29      1      Na         -0.00444092     0.00572411     0.00512393
     30      1      Na         -0.00508094     0.00551172     0.00608323
     31      1      Na         -0.00588994     0.00435895     0.00466935
     32      1      Na         -0.00545899     0.00485057     0.00443241
     33      1      Na          0.00393798     0.00478900     0.00477296
     34      1      Na          0.00552422    -0.00537459    -0.00554448
     35      1      Na          0.00415963     0.00529125    -0.00553485
     36      1      Na         -0.00516538    -0.00515377     0.00565640
     37      1      Na         -0.00460523     0.00524190    -0.00600868
     38      1      Na         -0.00588893     0.00425196     0.00508246
     39      1      Na          0.00609799    -0.00609869     0.00581078
     40      1      Na         -0.00497408     0.00609238     0.00536514
     41      1      Na          0.00574032     0.00575365    -0.00455076
     42      1      Na         -0.00602940    -0.00541795    -0.00583514
     43      1      Na         -0.00594095    -0.00612426    -0.00610850
     44      1      Na          0.00572285    -0.00597455     0.00614119
     45      1      Na         -0.00464208    -0.00471937     0.00577805
     46      1      Na          0.00635288    -0.00615419    -0.00581373
     47      1      Na          0.00528475     0.00558444    -0.00458228
     48      1      Na          0.00528921     0.00440054     0.00540644
     49      1      Na         -0.00486241     0.00607436    -0.00581556
     50      1      Na          0.00530941    -0.00625722     0.00576849
     51      1      Na          0.00547412     0.00594197     0.00614619
     52      1      Na          0.00465479    -0.00543098     0.00465267
     53      1      Na          0.00519665     0.00376973     0.00472451
     54      1      Na          0.00586565     0.00562669     0.00548311
     55      1      Na         -0.00479862     0.00599449    -0.00496228
     56      1      Na         -0.00565364    -0.00575621     0.00579682
     57      1      Na          0.00473333     0.00580902    -0.00558876
     58      1      Na          0.00415751     0.00579371     0.00465386
     59      1      Na          0.00575091     0.00568295     0.00461848
     60      1      Na          0.00567780     0.00616406    -0.00629048
     61      1      Na         -0.00572077     0.00484418     0.00471135
     62      1      Na          0.00538973    -0.00574013     0.00556826
     63      1      Na          0.00634543     0.00552705     0.00621819
     64      1      Na          0.00486400    -0.00587353     0.00471753
     65      1      Na         -0.00550833     0.00509532    -0.00473816
     66      1      Na          0.00552758    -0.00543162     0.00468344
     67      1      Na         -0.00570189     0.00531488     0.00469500
     68      1      Na          0.00436983     0.00504285     0.00427007
     69      1      Na          0.00533271     0.00594186     0.00563879
     70      1      Na          0.00464404     0.00547705    -0.00428078
     71      1      Na          0.00489770     0.00500293     0.00358295
     72      1      Na          0.00592280    -0.00548801     0.00620856
     73      1      Na          0.00506062    -0.00459828     0.00535416
     74      1      Na         -0.00592537     0.00444856    -0.00543371
     75      1      Na         -0.00577068    -0.00589258    -0.00600519
     76      1      Na         -0.00588842    -0.00470552    -0.00608986
     77      1      Na         -0.00532986    -0.00481097     0.00398120
     78      1      Na         -0.00614824     0.00581838    -0.00519874
     79      1      Na          0.00547196    -0.00622310    -0.00558635
     80      1      Na          0.00545536     0.00400642     0.00599390
     81      1      Na         -0.00581954     0.00490099     0.00429265
     82      1      Na         -0.00460327     0.00516354    -0.00520279
     83      1      Na          0.00602435    -0.00480347     0.00607503
     84      1      Na         -0.00594241     0.00447141     0.00496863
     85      1      Na         -0.00560222    -0.00634961    -0.00618772
     86      1      Na          0.00601640     0.00518169     0.00472259
     87      1      Na          0.00589399     0.00429991     0.00574848
     88      1      Na          0.00480204    -0.00579344     0.00487443
     89      1      Na          0.00409533     0.00439947    -0.00491448
     90      1      Na          0.00603224     0.00498787    -0.00611599
     91      1      Na         -0.00587503     0.00565884    -0.00526987
     92      1      Na          0.00516443     0.00535431     0.00578222
     93      1      Na         -0.00614293     0.00560541    -0.00457826
     94      1      Na          0.00604483     0.00486085    -0.00569567
     95      1      Na         -0.00533744     0.00531492     0.00435436
     96      1      Na          0.00534562     0.00525387     0.00574921
     97      1      Na          0.00479618     0.00550305    -0.00464250
     98      1      Na          0.00509726     0.00516843    -0.00533643
     99      1      Na          0.00583548     0.00561225     0.00611582
    100      1      Na          0.00550462    -0.00540311     0.00570947
    101      1      Na         -0.00559575    -0.00537808    -0.00618765
    102      1      Na          0.00452307    -0.00554578     0.00604165
    103      1      Na          0.00539027    -0.00507776     0.00603015
    104      1      Na          0.00523705    -0.00601211     0.00561223
    105      1      Na          0.00328023     0.00494736     0.00584345
    106      1      Na         -0.00497464     0.00522691     0.00448510
    107      1      Na          0.00454431    -0.00421576     0.00444251
    108      1      Na         -0.00517432     0.00483477     0.00598500
    109      1      Na          0.00590036     0.00596508     0.00506822
    110      1      Na          0.00437417    -0.00583312     0.00455777
    111      1      Na          0.00461623    -0.00501862     0.00607320
    112      1      Na          0.00411446     0.00442419     0.00457743
    113      1      Na         -0.00405872    -0.00580550    -0.00606094
    114      1      Na          0.00514565     0.00583627     0.00499645
    115      1      Na         -0.00433647     0.00458352    -0.00412825
    116      1      Na          0.00472128     0.00574884    -0.00497808
    117      1      Na          0.00577406    -0.00552613     0.00634057
    118      1      Na          0.00478111     0.00474930     0.00534841
    119      1      Na          0.00565268     0.00504301    -0.00492207
    120      1      Na          0.00416138    -0.00561068     0.00509954
    121      1      Na          0.00528042     0.00620427     0.00560528
    122      1      Na          0.00573844    -0.00592986     0.00566777
    123      1      Na          0.00566150    -0.00586468    -0.00632485
    124      1      Na          0.00498984     0.00380598    -0.00552920
    125      1      Na         -0.00590102     0.00544626    -0.00598561
    126      1      Na          0.00438018     0.00581374     0.00451458
    127      1      Na         -0.00569344    -0.00523808    -0.00551835
    128      1      Na          0.00508103     0.00578663     0.00526490
 SUM OF ATOMIC FORCES           0.14452971     0.15296696     0.17896491     0.27625381

 Centre of mass motion (COM):                            x =        0.0000028350
                                                         y =        0.0000029875
                                                         z =        0.0000028949

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                                2
 TIME [fs]                    =                                         1.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736245108E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.36               344.11
 ENERGY DRIFT PER ATOM [K]    =         -0.197657384395E+01  -0.988286921974E+00
 POTENTIAL ENERGY[hartree]    =         -0.603754980975E+04  -0.603754758389E+04
 KINETIC ENERGY [hartree]     =          0.183648253640E+00   0.183119227655E+00
 TEMPERATURE [K]              =                     304.417              303.540
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 1

  B(1) =   2.500000
  B(2) =  -2.000000
  B(3) =   0.500000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218144870        0.0781855130
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731199834
  Total charge density g-space grids:           0.0731199834

     1 Broy./Diag. 0.10E+00    4.7     0.00595322     -6037.5526505800 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218145333        0.0781854667
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731199372
  Total charge density g-space grids:           0.0731199372

     2 Broy./Diag. 0.10E+00    6.9     0.00005521     -6037.5512504770  1.40E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149352        0.0781850648
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731195352
  Total charge density g-space grids:           0.0731195352

     3 Broy./Diag. 0.10E+00    7.7     0.00045319     -6037.5531031876 -1.85E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149620        0.0781850380
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731195085
  Total charge density g-space grids:           0.0731195085

     4 Broy./Diag. 0.10E+00    8.2     0.00007285     -6037.5539251368 -8.22E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218150078        0.0781849922
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194627
  Total charge density g-space grids:           0.0731194627

     5 Broy./Diag. 0.10E+00    8.7     0.00017834     -6037.5541434261 -2.18E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149950        0.0781850050
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194754
  Total charge density g-space grids:           0.0731194754

     6 Broy./Diag. 0.10E+00    9.6     0.00005358     -6037.5541728454 -2.94E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149676        0.0781850324
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731195029
  Total charge density g-space grids:           0.0731195029

     7 Broy./Diag. 0.10E+00   10.5     0.00010191     -6037.5540219194  1.51E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149686        0.0781850314
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731195019
  Total charge density g-space grids:           0.0731195019

     8 Broy./Diag. 0.10E+00   11.6     0.00001162     -6037.5540424095 -2.05E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149754        0.0781850246
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194951
  Total charge density g-space grids:           0.0731194951

     9 Broy./Diag. 0.10E+00   12.8     0.00005261     -6037.5541380542 -9.56E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149756        0.0781850244
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194949
  Total charge density g-space grids:           0.0731194949

    10 Broy./Diag. 0.10E+00   14.3     0.00000183     -6037.5541628879 -2.48E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149766        0.0781850234
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194938
  Total charge density g-space grids:           0.0731194938

    11 Broy./Diag. 0.10E+00   14.2     0.00001348     -6037.5541394797  2.34E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149763        0.0781850237
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194941
  Total charge density g-space grids:           0.0731194941

    12 Broy./Diag. 0.10E+00   14.3     0.00000104     -6037.5541293898  1.01E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149747        0.0781850253
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194958
  Total charge density g-space grids:           0.0731194958

    13 Broy./Diag. 0.10E+00   14.2     0.00000505     -6037.5541276631  1.73E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149746        0.0781850254
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194958
  Total charge density g-space grids:           0.0731194958

    14 Broy./Diag. 0.10E+00   14.3     0.00000127     -6037.5541278507 -1.88E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149746        0.0781850254
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194958
  Total charge density g-space grids:           0.0731194958

    15 Broy./Diag. 0.10E+00   14.3     0.00000275     -6037.5541302507 -2.40E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149748        0.0781850252
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194956
  Total charge density g-space grids:           0.0731194956

    16 Broy./Diag. 0.10E+00   14.2     0.00000133     -6037.5541318288 -1.58E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149749        0.0781850251
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194955
  Total charge density g-space grids:           0.0731194955

    17 Broy./Diag. 0.10E+00   14.2     0.00000088     -6037.5541324916 -6.63E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149749        0.0781850251
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194955
  Total charge density g-space grids:           0.0731194955

    18 Broy./Diag. 0.10E+00   14.3     0.00000025     -6037.5541320468  4.45E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149749        0.0781850251
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194956
  Total charge density g-space grids:           0.0731194956

    19 Broy./Diag. 0.10E+00   14.2     0.00000045     -6037.5541308318  1.21E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149749        0.0781850251
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194956
  Total charge density g-space grids:           0.0731194956

    20 Broy./Diag. 0.10E+00   14.3     0.00000003     -6037.5541304202  4.12E-07

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9218149749        0.0781850251
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194956
  Total charge density g-space grids:           0.0731194956

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.70093287007285
  Hartree energy:                                            3418.81821392080201
  Exchange-correlation energy:                               -901.42199623504632
  Electronic entropic energy:                                  -0.02053608946297
  Fermi energy:                                                 0.04228786794338

  Total energy:                                             -6037.55413042019518

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.999444                              0.000556
       2     Na       1          9.000314                             -0.000314
       3     Na       1          8.999580                              0.000420
       4     Na       1          9.000236                             -0.000236
       5     Na       1          8.998989                              0.001011
       6     Na       1          9.000503                             -0.000503
       7     Na       1          8.998885                              0.001115
       8     Na       1          9.000212                             -0.000212
       9     Na       1          9.000373                             -0.000373
      10     Na       1          8.999549                              0.000451
      11     Na       1          9.000845                             -0.000845
      12     Na       1          9.000053                             -0.000053
      13     Na       1          9.000568                             -0.000568
      14     Na       1          8.999049                              0.000951
      15     Na       1          9.000134                             -0.000134
      16     Na       1          8.999845                              0.000155
      17     Na       1          8.999365                              0.000635
      18     Na       1          9.000490                             -0.000490
      19     Na       1          8.999893                              0.000107
      20     Na       1          8.999996                              0.000004
      21     Na       1          9.000069                             -0.000069
      22     Na       1          8.999511                              0.000489
      23     Na       1          8.999201                              0.000799
      24     Na       1          9.000505                             -0.000505
      25     Na       1          8.999582                              0.000418
      26     Na       1          9.000450                             -0.000450
      27     Na       1          8.999517                              0.000483
      28     Na       1          9.000170                             -0.000170
      29     Na       1          8.999681                              0.000319
      30     Na       1          8.999844                              0.000156
      31     Na       1          8.999634                              0.000366
      32     Na       1          8.999889                              0.000111
      33     Na       1          8.999514                              0.000486
      34     Na       1          8.999261                              0.000739
      35     Na       1          8.999532                              0.000468
      36     Na       1          8.999691                              0.000309
      37     Na       1          9.000012                             -0.000012
      38     Na       1          8.999633                              0.000367
      39     Na       1          9.000674                             -0.000674
      40     Na       1          8.999405                              0.000595
      41     Na       1          8.999939                              0.000061
      42     Na       1          9.000628                             -0.000628
      43     Na       1          9.000410                             -0.000410
      44     Na       1          9.000450                             -0.000450
      45     Na       1          8.999993                              0.000007
      46     Na       1          9.000367                             -0.000367
      47     Na       1          8.999723                              0.000277
      48     Na       1          9.000692                             -0.000692
      49     Na       1          8.999308                              0.000692
      50     Na       1          9.000119                             -0.000119
      51     Na       1          9.000823                             -0.000823
      52     Na       1          8.999858                              0.000142
      53     Na       1          9.000241                             -0.000241
      54     Na       1          8.999736                              0.000264
      55     Na       1          9.000242                             -0.000242
      56     Na       1          9.000242                             -0.000242
      57     Na       1          9.000618                             -0.000618
      58     Na       1          9.000071                             -0.000071
      59     Na       1          8.999797                              0.000203
      60     Na       1          9.000033                             -0.000033
      61     Na       1          9.000349                             -0.000349
      62     Na       1          8.999978                              0.000022
      63     Na       1          9.000765                             -0.000765
      64     Na       1          8.999061                              0.000939
      65     Na       1          9.000139                             -0.000139
      66     Na       1          9.000058                             -0.000058
      67     Na       1          8.999956                              0.000044
      68     Na       1          8.999884                              0.000116
      69     Na       1          8.999756                              0.000244
      70     Na       1          8.999781                              0.000219
      71     Na       1          9.000801                             -0.000801
      72     Na       1          8.999628                              0.000372
      73     Na       1          9.000543                             -0.000543
      74     Na       1          9.000199                             -0.000199
      75     Na       1          9.000139                             -0.000139
      76     Na       1          9.000544                             -0.000544
      77     Na       1          8.999384                              0.000616
      78     Na       1          9.000368                             -0.000368
      79     Na       1          9.000390                             -0.000390
      80     Na       1          9.000481                             -0.000481
      81     Na       1          8.999525                              0.000475
      82     Na       1          8.999388                              0.000612
      83     Na       1          9.000004                             -0.000004
      84     Na       1          8.999911                              0.000089
      85     Na       1          8.999565                              0.000435
      86     Na       1          8.999910                              0.000090
      87     Na       1          8.999777                              0.000223
      88     Na       1          8.999889                              0.000111
      89     Na       1          8.999430                              0.000570
      90     Na       1          9.000550                             -0.000550
      91     Na       1          8.999934                              0.000066
      92     Na       1          9.000443                             -0.000443
      93     Na       1          8.999847                              0.000153
      94     Na       1          9.000180                             -0.000180
      95     Na       1          9.000244                             -0.000244
      96     Na       1          8.999267                              0.000733
      97     Na       1          9.000319                             -0.000319
      98     Na       1          8.999906                              0.000094
      99     Na       1          8.999263                              0.000737
     100     Na       1          9.000320                             -0.000320
     101     Na       1          8.999834                              0.000166
     102     Na       1          9.000297                             -0.000297
     103     Na       1          8.999745                              0.000255
     104     Na       1          8.999731                              0.000269
     105     Na       1          9.000598                             -0.000598
     106     Na       1          8.999209                              0.000791
     107     Na       1          9.000292                             -0.000292
     108     Na       1          9.000178                             -0.000178
     109     Na       1          8.999787                              0.000213
     110     Na       1          8.999438                              0.000562
     111     Na       1          9.001059                             -0.001059
     112     Na       1          8.999902                              0.000098
     113     Na       1          8.999390                              0.000610
     114     Na       1          9.000284                             -0.000284
     115     Na       1          9.000044                             -0.000044
     116     Na       1          9.000087                             -0.000087
     117     Na       1          9.000726                             -0.000726
     118     Na       1          9.000119                             -0.000119
     119     Na       1          9.000221                             -0.000221
     120     Na       1          9.000308                             -0.000308
     121     Na       1          9.000158                             -0.000158
     122     Na       1          9.000315                             -0.000315
     123     Na       1          9.000494                             -0.000494
     124     Na       1          9.000140                             -0.000140
     125     Na       1          9.000535                             -0.000535
     126     Na       1          8.999521                              0.000479
     127     Na       1          9.000727                             -0.000727
     128     Na       1          8.999593                              0.000407
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.004                        -0.004
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.004                        -0.004
      6       Na     1       9.000          9.003                        -0.003
      7       Na     1       9.000          9.004                        -0.004
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.003                        -0.003
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          9.003                        -0.003
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.004                        -0.004
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.004                        -0.004
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.004                        -0.004
     23       Na     1       9.000          9.004                        -0.004
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.003                        -0.003
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.003                        -0.003
     28       Na     1       9.000          9.003                        -0.003
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.003                        -0.003
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.004                        -0.004
     35       Na     1       9.000          9.004                        -0.004
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.003                        -0.003
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.003                        -0.003
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.003                        -0.003
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.003                        -0.003
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.003                        -0.003
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.003                        -0.003
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.003                        -0.003
     64       Na     1       9.000          9.003                        -0.003
     65       Na     1       9.000          9.004                        -0.004
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.003                        -0.003
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.003                        -0.003
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.003                        -0.003
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.004                        -0.004
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.003                        -0.003
     81       Na     1       9.000          9.004                        -0.004
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.004                        -0.004
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.003                        -0.003
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.003                        -0.003
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.003                        -0.003
     99       Na     1       9.000          9.003                        -0.003
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.004                        -0.004
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.004                        -0.004
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.003                        -0.003
    110       Na     1       9.000          9.003                        -0.003
    111       Na     1       9.000          9.003                        -0.003
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.003                        -0.003
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.003                        -0.003
    117       Na     1       9.000          9.003                        -0.003
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.003                        -0.003
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.435
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9218149749        0.0781850251
  Core density on regular grids:             1151.9949344705       -0.0050655295
  Total charge density on r-space grids:        0.0731194956
  Total charge density g-space grids:           0.0731194956


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.554130941784933


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00384443    -0.00474528    -0.00554900
      2      1      Na          0.00521567    -0.00576447    -0.00566002
      3      1      Na         -0.00542037    -0.00508070    -0.00478543
      4      1      Na          0.00320763    -0.00418091     0.00449629
      5      1      Na          0.00359897    -0.00497203     0.00518161
      6      1      Na          0.00484930    -0.00507410     0.00368375
      7      1      Na          0.00599017    -0.00521539     0.00437059
      8      1      Na         -0.00403655    -0.00454980    -0.00555207
      9      1      Na         -0.00436723     0.00440095    -0.00459801
     10      1      Na         -0.00573577     0.00317194    -0.00531083
     11      1      Na         -0.00533911     0.00361167    -0.00517544
     12      1      Na          0.00486070    -0.00578506     0.00402338
     13      1      Na          0.00612803     0.00532449    -0.00469272
     14      1      Na         -0.00519020     0.00605563     0.00429746
     15      1      Na         -0.00577915     0.00350790     0.00545008
     16      1      Na          0.00328694     0.00476662     0.00474490
     17      1      Na         -0.00580653    -0.00441437     0.00445403
     18      1      Na         -0.00580608     0.00497403     0.00533155
     19      1      Na          0.00534369     0.00577873    -0.00618525
     20      1      Na         -0.00517525     0.00425604     0.00497418
     21      1      Na          0.00514716     0.00562447     0.00314481
     22      1      Na         -0.00468002     0.00562308    -0.00601174
     23      1      Na          0.00409886     0.00558963    -0.00580585
     24      1      Na         -0.00276678     0.00565809     0.00512666
     25      1      Na         -0.00446623     0.00434731    -0.00501865
     26      1      Na          0.00379681     0.00391879     0.00395028
     27      1      Na          0.00518126    -0.00433483     0.00506679
     28      1      Na          0.00544698     0.00541561     0.00579757
     29      1      Na         -0.00371741     0.00568080     0.00480431
     30      1      Na         -0.00449998     0.00543352    -0.00604582
     31      1      Na         -0.00568630     0.00381086     0.00423268
     32      1      Na         -0.00505269     0.00452855     0.00394562
     33      1      Na          0.00313776     0.00419918     0.00418599
     34      1      Na          0.00524043    -0.00485558    -0.00508638
     35      1      Na          0.00341514     0.00483901    -0.00507811
     36      1      Na         -0.00452705    -0.00457363     0.00542218
     37      1      Na         -0.00381376     0.00473569    -0.00559873
     38      1      Na         -0.00554392     0.00349790     0.00474065
     39      1      Na          0.00602775    -0.00592516     0.00577892
     40      1      Na         -0.00428036     0.00598852     0.00521131
     41      1      Na          0.00552662     0.00554253    -0.00382372
     42      1      Na         -0.00563023    -0.00478082    -0.00543876
     43      1      Na         -0.00550885    -0.00577861    -0.00575028
     44      1      Na          0.00549977    -0.00557482     0.00611004
     45      1      Na         -0.00392357    -0.00403519     0.00564249
     46      1      Na         -0.00618085    -0.00576400    -0.00518777
     47      1      Na          0.00490589     0.00529387    -0.00369039
     48      1      Na          0.00499402     0.00378594     0.00529734
     49      1      Na         -0.00416827     0.00605621    -0.00553172
     50      1      Na          0.00490260    -0.00589012     0.00546854
     51      1      Na          0.00513052     0.00589690     0.00610702
     52      1      Na          0.00409123    -0.00482963     0.00409016
     53      1      Na          0.00482856     0.00296487     0.00427108
     54      1      Na          0.00577265     0.00550859     0.00529818
     55      1      Na         -0.00411986     0.00590524    -0.00420072
     56      1      Na         -0.00513145    -0.00518915     0.00577461
     57      1      Na          0.00416463     0.00578991    -0.00524769
     58      1      Na          0.00348333    -0.00574983     0.00409260
     59      1      Na          0.00557899     0.00562115     0.00402218
     60      1      Na          0.00544968     0.00636286    -0.00607112
     61      1      Na         -0.00534591     0.00444431     0.00420982
     62      1      Na          0.00504092    -0.00510473     0.00537013
     63      1      Na         -0.00630671     0.00537751     0.00640998
     64      1      Na          0.00435172    -0.00534056     0.00429695
     65      1      Na         -0.00495333     0.00455152    -0.00408093
     66      1      Na          0.00535115    -0.00498594     0.00407347
     67      1      Na         -0.00519907     0.00484188     0.00409088
     68      1      Na          0.00380987     0.00458210     0.00362560
     69      1      Na          0.00502344     0.00572117     0.00545854
     70      1      Na          0.00417927     0.00513618    -0.00336194
     71      1      Na          0.00448814     0.00451098     0.00274975
     72      1      Na          0.00590568    -0.00500379    -0.00604833
     73      1      Na          0.00467566    -0.00385737     0.00492509
     74      1      Na         -0.00547315     0.00378842    -0.00494644
     75      1      Na         -0.00520178    -0.00545950    -0.00561287
     76      1      Na         -0.00538789    -0.00389799    -0.00571371
     77      1      Na         -0.00475096    -0.00414094     0.00323699
     78      1      Na         -0.00573204     0.00560461    -0.00444241
     79      1      Na          0.00517555    -0.00596652    -0.00491486
     80      1      Na          0.00526584     0.00323974    -0.00574510
     81      1      Na         -0.00539641     0.00446672     0.00352304
     82      1      Na         -0.00376356     0.00484733    -0.00468546
     83      1      Na          0.00599251    -0.00401432     0.00598339
     84      1      Na         -0.00553187     0.00389335     0.00449605
     85      1      Na         -0.00493777    -0.00598672    -0.00576332
     86      1      Na         -0.00597479     0.00487704     0.00423708
     87      1      Na          0.00587820     0.00367407     0.00574095
     88      1      Na          0.00434131    -0.00533632     0.00452048
     89      1      Na          0.00341610     0.00387897    -0.00437791
     90      1      Na          0.00608755     0.00467686    -0.00593241
     91      1      Na         -0.00542169     0.00553190    -0.00466068
     92      1      Na          0.00485369     0.00522014     0.00566583
     93      1      Na         -0.00581086     0.00547039    -0.00371979
     94      1      Na         -0.00610679     0.00449304    -0.00516522
     95      1      Na         -0.00477587     0.00509942     0.00380378
     96      1      Na          0.00513992     0.00509314     0.00581602
     97      1      Na          0.00439550     0.00513985    -0.00398164
     98      1      Na          0.00484064     0.00470379    -0.00484127
     99      1      Na          0.00582500     0.00523856     0.00606130
    100      1      Na          0.00540937    -0.00491744     0.00553716
    101      1      Na         -0.00490212    -0.00485091    -0.00579277
    102      1      Na          0.00404667    -0.00513713    -0.00591799
    103      1      Na          0.00522478    -0.00454511    -0.00608642
    104      1      Na          0.00503860    -0.00579023     0.00557614
    105      1      Na          0.00226013     0.00449122     0.00564472
    106      1      Na         -0.00417439     0.00485604     0.00382070
    107      1      Na          0.00407740    -0.00338850     0.00382332
    108      1      Na         -0.00440806     0.00433637     0.00586544
    109      1      Na          0.00594637     0.00587642     0.00468135
    110      1      Na          0.00386674    -0.00549091     0.00404191
    111      1      Na          0.00412926    -0.00437798    -0.00568327
    112      1      Na          0.00355803     0.00385371     0.00417041
    113      1      Na         -0.00299309    -0.00534422    -0.00581597
    114      1      Na          0.00493704     0.00581833     0.00448770
    115      1      Na         -0.00342934     0.00405890    -0.00326827
    116      1      Na          0.00435435     0.00567074    -0.00432502
    117      1      Na          0.00569115    -0.00489025    -0.00600006
    118      1      Na          0.00444438     0.00431854     0.00515440
    119      1      Na          0.00556029     0.00467202    -0.00413850
    120      1      Na          0.00356932    -0.00511877     0.00484416
    121      1      Na          0.00500788    -0.00596041     0.00522437
    122      1      Na          0.00570074    -0.00534668     0.00533867
    123      1      Na          0.00551269    -0.00528041    -0.00610795
    124      1      Na          0.00470975     0.00309097    -0.00509376
    125      1      Na         -0.00532825     0.00520070    -0.00552844
    126      1      Na          0.00391293    -0.00579024     0.00402524
    127      1      Na         -0.00503428    -0.00444023    -0.00479589
    128      1      Na          0.00485820     0.00588126     0.00511882
 SUM OF ATOMIC FORCES           0.09530612     0.11686766     0.05659469     0.16107224

 Centre of mass motion (COM):                            x =        0.0000033583
                                                         y =        0.0000035723
                                                         z =        0.0000034110

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                                3
 TIME [fs]                    =                                         1.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736248114E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.17               312.13
 ENERGY DRIFT PER ATOM [K]    =         -0.205073322801E+01  -0.134243569065E+01
 POTENTIAL ENERGY[hartree]    =         -0.603755413094E+04  -0.603754976624E+04
 KINETIC ENERGY [hartree]     =          0.195283247578E+00   0.187173900962E+00
 TEMPERATURE [K]              =                     323.703              310.261
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 2

  B(1) =   2.800000
  B(2) =  -2.800000
  B(3) =   1.200000
  B(4) =  -0.200000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240807322        0.0759192678
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708327130
  Total charge density g-space grids:           0.0708327130

     1 Broy./Diag. 0.10E+00    5.0     0.00618429     -6037.5566199002 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240807723        0.0759192277
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708326728
  Total charge density g-space grids:           0.0708326728

     2 Broy./Diag. 0.10E+00    6.8     0.00004233     -6037.5523922072  4.23E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811483        0.0759188517
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322968
  Total charge density g-space grids:           0.0708322968

     3 Broy./Diag. 0.10E+00    7.7     0.00037471     -6037.5564977460 -4.11E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811629        0.0759188371
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322823
  Total charge density g-space grids:           0.0708322823

     4 Broy./Diag. 0.10E+00    8.2     0.00005820     -6037.5581622959 -1.66E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811919        0.0759188081
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322533
  Total charge density g-space grids:           0.0708322533

     5 Broy./Diag. 0.10E+00    8.8     0.00019377     -6037.5583462230 -1.84E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811812        0.0759188188
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322640
  Total charge density g-space grids:           0.0708322640

     6 Broy./Diag. 0.10E+00    9.5     0.00006574     -6037.5582606185  8.56E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811671        0.0759188329
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322781
  Total charge density g-space grids:           0.0708322781

     7 Broy./Diag. 0.10E+00   10.5     0.00008299     -6037.5579918227  2.69E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811670        0.0759188330
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322781
  Total charge density g-space grids:           0.0708322781

     8 Broy./Diag. 0.10E+00   11.6     0.00001276     -6037.5580319265 -4.01E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811680        0.0759188320
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322771
  Total charge density g-space grids:           0.0708322771

     9 Broy./Diag. 0.10E+00   12.8     0.00004127     -6037.5582248658 -1.93E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811684        0.0759188316
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322768
  Total charge density g-space grids:           0.0708322768

    10 Broy./Diag. 0.10E+00   14.3     0.00000200     -6037.5582734372 -4.86E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811706        0.0759188294
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322746
  Total charge density g-space grids:           0.0708322746

    11 Broy./Diag. 0.10E+00   14.4     0.00001374     -6037.5582278797  4.56E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811703        0.0759188297
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322748
  Total charge density g-space grids:           0.0708322748

    12 Broy./Diag. 0.10E+00   14.2     0.00000107     -6037.5582076876  2.02E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811687        0.0759188313
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322765
  Total charge density g-space grids:           0.0708322765

    13 Broy./Diag. 0.10E+00   14.2     0.00000523     -6037.5582026232  5.06E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811686        0.0759188314
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322766
  Total charge density g-space grids:           0.0708322766

    14 Broy./Diag. 0.10E+00   14.2     0.00000125     -6037.5582020869  5.36E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811684        0.0759188316
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322767
  Total charge density g-space grids:           0.0708322767

    15 Broy./Diag. 0.10E+00   14.2     0.00000278     -6037.5582069427 -4.86E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811686        0.0759188314
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322766
  Total charge density g-space grids:           0.0708322766

    16 Broy./Diag. 0.10E+00   14.2     0.00000151     -6037.5582103758 -3.43E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811687        0.0759188313
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322765
  Total charge density g-space grids:           0.0708322765

    17 Broy./Diag. 0.10E+00   14.2     0.00000101     -6037.5582120167 -1.64E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811687        0.0759188313
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322765
  Total charge density g-space grids:           0.0708322765

    18 Broy./Diag. 0.10E+00   14.2     0.00000025     -6037.5582112072  8.10E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811687        0.0759188313
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322765
  Total charge density g-space grids:           0.0708322765

    19 Broy./Diag. 0.10E+00   14.2     0.00000044     -6037.5582087691  2.44E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811687        0.0759188313
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322765
  Total charge density g-space grids:           0.0708322765

    20 Broy./Diag. 0.10E+00   14.2     0.00000004     -6037.5582080299  7.39E-07

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9240811687        0.0759188313
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322765
  Total charge density g-space grids:           0.0708322765

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.70147670778988
  Hartree energy:                                            3418.81532608079169
  Exchange-correlation energy:                               -901.42373831581403
  Electronic entropic energy:                                  -0.02052761609726
  Fermi energy:                                                 0.04228687548698

  Total energy:                                             -6037.55820802987728

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.999351                              0.000649
       2     Na       1          9.000365                             -0.000365
       3     Na       1          8.999492                              0.000508
       4     Na       1          9.000294                             -0.000294
       5     Na       1          8.998719                              0.001281
       6     Na       1          9.000627                             -0.000627
       7     Na       1          8.998542                              0.001458
       8     Na       1          9.000291                             -0.000291
       9     Na       1          9.000531                             -0.000531
      10     Na       1          8.999388                              0.000612
      11     Na       1          9.001151                             -0.001151
      12     Na       1          9.000041                             -0.000041
      13     Na       1          9.000787                             -0.000787
      14     Na       1          8.998678                              0.001322
      15     Na       1          9.000221                             -0.000221
      16     Na       1          8.999868                              0.000132
      17     Na       1          8.999170                              0.000830
      18     Na       1          9.000613                             -0.000613
      19     Na       1          8.999854                              0.000146
      20     Na       1          8.999959                              0.000041
      21     Na       1          9.000153                             -0.000153
      22     Na       1          8.999286                              0.000714
      23     Na       1          8.998893                              0.001107
      24     Na       1          9.000712                             -0.000712
      25     Na       1          8.999457                              0.000543
      26     Na       1          9.000620                             -0.000620
      27     Na       1          8.999336                              0.000664
      28     Na       1          9.000222                             -0.000222
      29     Na       1          8.999565                              0.000435
      30     Na       1          8.999807                              0.000193
      31     Na       1          8.999474                              0.000526
      32     Na       1          8.999897                              0.000103
      33     Na       1          8.999422                              0.000578
      34     Na       1          8.998947                              0.001053
      35     Na       1          8.999401                              0.000599
      36     Na       1          8.999533                              0.000467
      37     Na       1          9.000039                             -0.000039
      38     Na       1          8.999473                              0.000527
      39     Na       1          9.000903                             -0.000903
      40     Na       1          8.999220                              0.000780
      41     Na       1          8.999919                              0.000081
      42     Na       1          9.000790                             -0.000790
      43     Na       1          9.000519                             -0.000519
      44     Na       1          9.000561                             -0.000561
      45     Na       1          8.999967                              0.000033
      46     Na       1          9.000435                             -0.000435
      47     Na       1          8.999608                              0.000392
      48     Na       1          9.000927                             -0.000927
      49     Na       1          8.999097                              0.000903
      50     Na       1          9.000103                             -0.000103
      51     Na       1          9.001088                             -0.001088
      52     Na       1          8.999795                              0.000205
      53     Na       1          9.000351                             -0.000351
      54     Na       1          8.999608                              0.000392
      55     Na       1          9.000313                             -0.000313
      56     Na       1          9.000354                             -0.000354
      57     Na       1          9.000848                             -0.000848
      58     Na       1          9.000114                             -0.000114
      59     Na       1          8.999711                              0.000289
      60     Na       1          9.000039                             -0.000039
      61     Na       1          9.000444                             -0.000444
      62     Na       1          8.999974                              0.000026
      63     Na       1          9.000963                             -0.000963
      64     Na       1          8.998788                              0.001212
      65     Na       1          9.000261                             -0.000261
      66     Na       1          9.000047                             -0.000047
      67     Na       1          8.999952                              0.000048
      68     Na       1          8.999836                              0.000164
      69     Na       1          8.999674                              0.000326
      70     Na       1          8.999703                              0.000297
      71     Na       1          9.001118                             -0.001118
      72     Na       1          8.999489                              0.000511
      73     Na       1          9.000755                             -0.000755
      74     Na       1          9.000242                             -0.000242
      75     Na       1          9.000142                             -0.000142
      76     Na       1          9.000700                             -0.000700
      77     Na       1          8.999171                              0.000829
      78     Na       1          9.000482                             -0.000482
      79     Na       1          9.000486                             -0.000486
      80     Na       1          9.000662                             -0.000662
      81     Na       1          8.999412                              0.000588
      82     Na       1          8.999142                              0.000858
      83     Na       1          8.999981                              0.000019
      84     Na       1          8.999874                              0.000126
      85     Na       1          8.999370                              0.000630
      86     Na       1          8.999853                              0.000147
      87     Na       1          8.999705                              0.000295
      88     Na       1          8.999865                              0.000135
      89     Na       1          8.999262                              0.000738
      90     Na       1          9.000724                             -0.000724
      91     Na       1          8.999873                              0.000127
      92     Na       1          9.000618                             -0.000618
      93     Na       1          8.999785                              0.000215
      94     Na       1          9.000258                             -0.000258
      95     Na       1          9.000279                             -0.000279
      96     Na       1          8.999078                              0.000922
      97     Na       1          9.000500                             -0.000500
      98     Na       1          8.999837                              0.000163
      99     Na       1          8.999018                              0.000982
     100     Na       1          9.000412                             -0.000412
     101     Na       1          8.999766                              0.000234
     102     Na       1          9.000391                             -0.000391
     103     Na       1          8.999646                              0.000354
     104     Na       1          8.999643                              0.000357
     105     Na       1          9.000850                             -0.000850
     106     Na       1          8.998898                              0.001102
     107     Na       1          9.000399                             -0.000399
     108     Na       1          9.000235                             -0.000235
     109     Na       1          8.999672                              0.000328
     110     Na       1          8.999262                              0.000738
     111     Na       1          9.001372                             -0.001372
     112     Na       1          8.999917                              0.000083
     113     Na       1          8.999229                              0.000771
     114     Na       1          9.000386                             -0.000386
     115     Na       1          9.000071                             -0.000071
     116     Na       1          9.000153                             -0.000153
     117     Na       1          9.000892                             -0.000892
     118     Na       1          9.000199                             -0.000199
     119     Na       1          9.000273                             -0.000273
     120     Na       1          9.000449                             -0.000449
     121     Na       1          9.000216                             -0.000216
     122     Na       1          9.000441                             -0.000441
     123     Na       1          9.000625                             -0.000625
     124     Na       1          9.000268                             -0.000268
     125     Na       1          9.000659                             -0.000659
     126     Na       1          8.999418                              0.000582
     127     Na       1          9.000924                             -0.000924
     128     Na       1          8.999555                              0.000445
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.004                        -0.004
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.004                        -0.004
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.004                        -0.004
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.003                        -0.003
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          9.003                        -0.003
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.004                        -0.004
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.004                        -0.004
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.004                        -0.004
     23       Na     1       9.000          9.004                        -0.004
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.003                        -0.003
     28       Na     1       9.000          9.003                        -0.003
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.003                        -0.003
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.004                        -0.004
     35       Na     1       9.000          9.004                        -0.004
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.003                        -0.003
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.003                        -0.003
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.003                        -0.003
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.003                        -0.003
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.003                        -0.003
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.004                        -0.004
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.003                        -0.003
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.003                        -0.003
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.004                        -0.004
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.003                        -0.003
     81       Na     1       9.000          9.004                        -0.004
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.004                        -0.004
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.003                        -0.003
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.003                        -0.003
     99       Na     1       9.000          9.003                        -0.003
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.004                        -0.004
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.004                        -0.004
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.003                        -0.003
    111       Na     1       9.000          9.003                        -0.003
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.003                        -0.003
    117       Na     1       9.000          9.003                        -0.003
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.003                        -0.003
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.437
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9240811687        0.0759188313
  Core density on regular grids:             1151.9949134451       -0.0050865549
  Total charge density on r-space grids:        0.0708322765
  Total charge density g-space grids:           0.0708322765


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.558209083538713


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00320320    -0.00431330    -0.00528478
      2      1      Na          0.00487515    -0.00548815    -0.00535787
      3      1      Na         -0.00509809    -0.00468278    -0.00427232
      4      1      Na          0.00241557    -0.00360684     0.00407681
      5      1      Na          0.00291407    -0.00460818     0.00495677
      6      1      Na          0.00446769    -0.00468844     0.00311568
      7      1      Na          0.00584312    -0.00487921     0.00397415
      8      1      Na         -0.00339905    -0.00403060    -0.00511622
      9      1      Na         -0.00384638     0.00395454    -0.00412885
     10      1      Na         -0.00549887     0.00238596    -0.00498742
     11      1      Na         -0.00503030     0.00295660    -0.00478330
     12      1      Na          0.00447492    -0.00549784     0.00348321
     13      1      Na          0.00598930     0.00504909    -0.00410330
     14      1      Na         -0.00480409    -0.00589063     0.00385429
     15      1      Na         -0.00560982     0.00282171     0.00534523
     16      1      Na          0.00253651     0.00444667     0.00448344
     17      1      Na         -0.00558359    -0.00381835     0.00396364
     18      1      Na         -0.00556334     0.00468471     0.00502780
     19      1      Na          0.00498953     0.00566688    -0.00601683
     20      1      Na         -0.00480963     0.00382484     0.00466709
     21      1      Na          0.00483491     0.00551463     0.00237346
     22      1      Na         -0.00416890     0.00550280    -0.00572166
     23      1      Na          0.00350714     0.00542750    -0.00546215
     24      1      Na         -0.00169794     0.00561937     0.00498716
     25      1      Na         -0.00397255     0.00396991    -0.00464623
     26      1      Na          0.00319134     0.00346170     0.00338470
     27      1      Na          0.00482872    -0.00365826     0.00474016
     28      1      Na          0.00518004     0.00532002     0.00569212
     29      1      Na         -0.00305392     0.00563117     0.00451320
     30      1      Na         -0.00395928     0.00533126    -0.00578253
     31      1      Na         -0.00548916     0.00329136     0.00382180
     32      1      Na         -0.00468345     0.00422874     0.00349428
     33      1      Na          0.00233544     0.00364111     0.00363107
     34      1      Na          0.00497846    -0.00439368    -0.00467212
     35      1      Na          0.00270746     0.00442742    -0.00466653
     36      1      Na         -0.00397962    -0.00406999     0.00520398
     37      1      Na         -0.00310941     0.00428879    -0.00523423
     38      1      Na         -0.00523340     0.00279544     0.00442007
     39      1      Na          0.00594360    -0.00573885     0.00573518
     40      1      Na         -0.00366446     0.00588596     0.00506311
     41      1      Na          0.00532737     0.00534184    -0.00316462
     42      1      Na         -0.00526925    -0.00422497    -0.00508674
     43      1      Na         -0.00510676    -0.00545590    -0.00540927
     44      1      Na          0.00528365    -0.00519081     0.00606846
     45      1      Na         -0.00326779    -0.00341459     0.00551592
     46      1      Na         -0.00593688    -0.00540382    -0.00463629
     47      1      Na          0.00456410     0.00503015    -0.00289642
     48      1      Na          0.00471763     0.00321917     0.00518610
     49      1      Na         -0.00354174    -0.00591846    -0.00526262
     50      1      Na          0.00453098    -0.00553798     0.00518175
     51      1      Na          0.00479905     0.00584326     0.00605782
     52      1      Na          0.00358542    -0.00429798     0.00358579
     53      1      Na          0.00447885     0.00214433     0.00383255
     54      1      Na          0.00566842     0.00538596     0.00510519
     55      1      Na         -0.00349812    -0.00558680    -0.00351415
     56      1      Na         -0.00467119    -0.00469378     0.00574115
     57      1      Na          0.00365245     0.00576055    -0.00493282
     58      1      Na          0.00278581    -0.00538627     0.00351666
     59      1      Na          0.00541873     0.00555271     0.00347948
     60      1      Na          0.00516737    -0.00601339    -0.00578584
     61      1      Na         -0.00500318     0.00407669     0.00375403
     62      1      Na          0.00472797    -0.00453736     0.00518249
     63      1      Na         -0.00615589     0.00517172    -0.00607347
     64      1      Na          0.00389422    -0.00486073     0.00391394
     65      1      Na         -0.00447269     0.00407051    -0.00350149
     66      1      Na          0.00517796    -0.00459499     0.00353114
     67      1      Na         -0.00475586     0.00442286     0.00355885
     68      1      Na          0.00326789     0.00415532     0.00300484
     69      1      Na          0.00472930     0.00550284     0.00527668
     70      1      Na          0.00373278     0.00482557    -0.00247948
     71      1      Na          0.00409177     0.00404604     0.00188380
     72      1      Na          0.00584252    -0.00454237    -0.00568723
     73      1      Na          0.00432091    -0.00319624     0.00454327
     74      1      Na         -0.00507915     0.00319640    -0.00450817
     75      1      Na         -0.00470737    -0.00507730    -0.00526058
     76      1      Na         -0.00495761    -0.00319469    -0.00538129
     77      1      Na         -0.00423088    -0.00352240     0.00250323
     78      1      Na         -0.00536964     0.00540072    -0.00379642
     79      1      Na          0.00490804    -0.00572889    -0.00433635
     80      1      Na          0.00505894     0.00247187    -0.00539951
     81      1      Na         -0.00501374     0.00406228     0.00279549
     82      1      Na         -0.00301519     0.00455923    -0.00423231
     83      1      Na          0.00595514    -0.00331484     0.00589443
     84      1      Na         -0.00516691     0.00336381     0.00407061
     85      1      Na         -0.00436469    -0.00565336    -0.00537989
     86      1      Na         -0.00571635     0.00457658     0.00377679
     87      1      Na          0.00585588     0.00308266     0.00572189
     88      1      Na          0.00391848    -0.00492282     0.00419506
     89      1      Na          0.00274604     0.00336987    -0.00387796
     90      1      Na         -0.00616051     0.00436924    -0.00573296
     91      1      Na         -0.00501179     0.00540311    -0.00412245
     92      1      Na          0.00454885     0.00508394     0.00554002
     93      1      Na         -0.00552210     0.00533864    -0.00295089
     94      1      Na         -0.00583891     0.00413108    -0.00465852
     95      1      Na         -0.00427311     0.00489696     0.00329940
     96      1      Na          0.00493447     0.00492942     0.00586895
     97      1      Na          0.00403113     0.00481122    -0.00338459
     98      1      Na          0.00460218     0.00427998    -0.00439806
     99      1      Na          0.00580711     0.00488034     0.00599707
    100      1      Na          0.00530889    -0.00447627     0.00536951
    101      1      Na         -0.00430453    -0.00439470    -0.00543450
    102      1      Na          0.00359486    -0.00474938    -0.00562954
    103      1      Na          0.00501781    -0.00402250    -0.00579862
    104      1      Na          0.00484555    -0.00556759     0.00552892
    105      1      Na          0.00114484     0.00405029     0.00548636
    106      1      Na         -0.00347411     0.00451872     0.00321304
    107      1      Na          0.00362681    -0.00257451     0.00322849
    108      1      Na         -0.00374589     0.00389351    -0.00583988
    109      1      Na          0.00597926     0.00578385     0.00431977
    110      1      Na          0.00338896    -0.00517579     0.00355686
    111      1      Na          0.00368256    -0.00380237    -0.00531357
    112      1      Na          0.00300413     0.00330160     0.00377822
    113      1      Na         -0.00192267    -0.00494557    -0.00560783
    114      1      Na          0.00473968     0.00578371     0.00401576
    115      1      Na         -0.00254803     0.00355156    -0.00240363
    116      1      Na          0.00402067     0.00558662    -0.00374668
    117      1      Na          0.00560462    -0.00431312    -0.00571667
    118      1      Na          0.00413072     0.00391981     0.00496150
    119      1      Na          0.00546482     0.00434021    -0.00345766
    120      1      Na          0.00299791    -0.00467874     0.00459626
    121      1      Na          0.00473708    -0.00562614     0.00485691
    122      1      Na          0.00565894    -0.00481818     0.00503732
    123      1      Na          0.00537463    -0.00474517    -0.00589086
    124      1      Na          0.00443791     0.00238209    -0.00469641
    125      1      Na         -0.00480445     0.00498149    -0.00510586
    126      1      Na          0.00342946    -0.00544552     0.00352214
    127      1      Na         -0.00448332    -0.00377786    -0.00419731
    128      1      Na          0.00464199     0.00596007     0.00497018
 SUM OF ATOMIC FORCES           0.08253413     0.06818929     0.03310679     0.11206124

 Centre of mass motion (COM):                            x =        0.0000037548
                                                         y =        0.0000039861
                                                         z =        0.0000036377

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                                4
 TIME [fs]                    =                                         2.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736246983E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.93               296.33
 ENERGY DRIFT PER ATOM [K]    =         -0.202282732903E+01  -0.151253360025E+01
 POTENTIAL ENERGY[hartree]    =         -0.603755820908E+04  -0.603755187695E+04
 KINETIC ENERGY [hartree]     =          0.205537641460E+00   0.191764836087E+00
 TEMPERATURE [K]              =                     340.701              317.871
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261498739        0.0738501261
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687538282
  Total charge density g-space grids:           0.0687538282

     1 Broy./Diag. 0.10E+00    4.7     0.00616884     -6037.5602024634 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261499008        0.0738500992
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687538013
  Total charge density g-space grids:           0.0687538013

     2 Broy./Diag. 0.10E+00    6.9     0.00004400     -6037.5549114407  5.29E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501494        0.0738498506
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535527
  Total charge density g-space grids:           0.0687535527

     3 Broy./Diag. 0.10E+00    7.8     0.00038557     -6037.5596631151 -4.75E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501618        0.0738498382
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535402
  Total charge density g-space grids:           0.0687535402

     4 Broy./Diag. 0.10E+00    8.2     0.00006594     -6037.5616221986 -1.96E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501881        0.0738498119
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535139
  Total charge density g-space grids:           0.0687535139

     5 Broy./Diag. 0.10E+00    8.8     0.00020290     -6037.5619114864 -2.89E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501849        0.0738498151
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535171
  Total charge density g-space grids:           0.0687535171

     6 Broy./Diag. 0.10E+00    9.6     0.00006452     -6037.5618627741  4.87E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501792        0.0738498208
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535228
  Total charge density g-space grids:           0.0687535228

     7 Broy./Diag. 0.10E+00   10.5     0.00009299     -6037.5615469079  3.16E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501784        0.0738498216
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535236
  Total charge density g-space grids:           0.0687535236

     8 Broy./Diag. 0.10E+00   11.6     0.00001232     -6037.5616091853 -6.23E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501759        0.0738498241
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535261
  Total charge density g-space grids:           0.0687535261

     9 Broy./Diag. 0.10E+00   12.9     0.00004424     -6037.5618424068 -2.33E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501762        0.0738498238
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535258
  Total charge density g-space grids:           0.0687535258

    10 Broy./Diag. 0.10E+00   14.3     0.00000183     -6037.5619062349 -6.38E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501785        0.0738498215
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535235
  Total charge density g-space grids:           0.0687535235

    11 Broy./Diag. 0.10E+00   14.4     0.00001312     -6037.5618522376  5.40E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501783        0.0738498217
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535237
  Total charge density g-space grids:           0.0687535237

    12 Broy./Diag. 0.10E+00   14.3     0.00000122     -6037.5618272645  2.50E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501771        0.0738498229
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535249
  Total charge density g-space grids:           0.0687535249

    13 Broy./Diag. 0.10E+00   14.3     0.00000547     -6037.5618211723  6.09E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501769        0.0738498231
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535251
  Total charge density g-space grids:           0.0687535251

    14 Broy./Diag. 0.10E+00   14.3     0.00000157     -6037.5618199485  1.22E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501767        0.0738498233
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535253
  Total charge density g-space grids:           0.0687535253

    15 Broy./Diag. 0.10E+00   14.3     0.00000260     -6037.5618247364 -4.79E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501767        0.0738498233
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535253
  Total charge density g-space grids:           0.0687535253

    16 Broy./Diag. 0.10E+00   14.3     0.00000144     -6037.5618284140 -3.68E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501768        0.0738498232
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535252
  Total charge density g-space grids:           0.0687535252

    17 Broy./Diag. 0.10E+00   14.3     0.00000110     -6037.5618306066 -2.19E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501768        0.0738498232
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535252
  Total charge density g-space grids:           0.0687535252

    18 Broy./Diag. 0.10E+00   14.3     0.00000021     -6037.5618299179  6.89E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501769        0.0738498231
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535252
  Total charge density g-space grids:           0.0687535252

    19 Broy./Diag. 0.10E+00   14.2     0.00000051     -6037.5618269480  2.97E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501769        0.0738498231
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535252
  Total charge density g-space grids:           0.0687535252

    20 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5618259421  1.01E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9261501769        0.0738498231
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535252
  Total charge density g-space grids:           0.0687535252

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.70228325882226
  Hartree energy:                                            3418.81258335997427
  Exchange-correlation energy:                               -901.42543126682767
  Electronic entropic energy:                                  -0.02051640754952
  Fermi energy:                                                 0.04228573755997

  Total energy:                                             -6037.56182594213715

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.999245                              0.000755
       2     Na       1          9.000409                             -0.000409
       3     Na       1          8.999425                              0.000575
       4     Na       1          9.000329                             -0.000329
       5     Na       1          8.998445                              0.001555
       6     Na       1          9.000723                             -0.000723
       7     Na       1          8.998214                              0.001786
       8     Na       1          9.000353                             -0.000353
       9     Na       1          9.000703                             -0.000703
      10     Na       1          8.999220                              0.000780
      11     Na       1          9.001470                             -0.001470
      12     Na       1          9.000036                             -0.000036
      13     Na       1          9.001013                             -0.001013
      14     Na       1          8.998283                              0.001717
      15     Na       1          9.000294                             -0.000294
      16     Na       1          8.999862                              0.000138
      17     Na       1          8.998994                              0.001006
      18     Na       1          9.000720                             -0.000720
      19     Na       1          8.999815                              0.000185
      20     Na       1          8.999912                              0.000088
      21     Na       1          9.000256                             -0.000256
      22     Na       1          8.999049                              0.000951
      23     Na       1          8.998629                              0.001371
      24     Na       1          9.000951                             -0.000951
      25     Na       1          8.999367                              0.000633
      26     Na       1          9.000784                             -0.000784
      27     Na       1          8.999155                              0.000845
      28     Na       1          9.000247                             -0.000247
      29     Na       1          8.999456                              0.000544
      30     Na       1          8.999728                              0.000272
      31     Na       1          8.999344                              0.000656
      32     Na       1          8.999883                              0.000117
      33     Na       1          8.999354                              0.000646
      34     Na       1          8.998649                              0.001351
      35     Na       1          8.999253                              0.000747
      36     Na       1          8.999403                              0.000597
      37     Na       1          9.000013                             -0.000013
      38     Na       1          8.999366                              0.000634
      39     Na       1          9.001145                             -0.001145
      40     Na       1          8.998997                              0.001003
      41     Na       1          8.999872                              0.000128
      42     Na       1          9.000958                             -0.000958
      43     Na       1          9.000590                             -0.000590
      44     Na       1          9.000679                             -0.000679
      45     Na       1          8.999932                              0.000068
      46     Na       1          9.000497                             -0.000497
      47     Na       1          8.999477                              0.000523
      48     Na       1          9.001165                             -0.001165
      49     Na       1          8.998871                              0.001129
      50     Na       1          9.000061                             -0.000061
      51     Na       1          9.001351                             -0.001351
      52     Na       1          8.999726                              0.000274
      53     Na       1          9.000462                             -0.000462
      54     Na       1          8.999486                              0.000514
      55     Na       1          9.000386                             -0.000386
      56     Na       1          9.000436                             -0.000436
      57     Na       1          9.001089                             -0.001089
      58     Na       1          9.000164                             -0.000164
      59     Na       1          8.999625                              0.000375
      60     Na       1          9.000066                             -0.000066
      61     Na       1          9.000557                             -0.000557
      62     Na       1          8.999985                              0.000015
      63     Na       1          9.001147                             -0.001147
      64     Na       1          8.998472                              0.001528
      65     Na       1          9.000374                             -0.000374
      66     Na       1          9.000036                             -0.000036
      67     Na       1          8.999991                              0.000009
      68     Na       1          8.999795                              0.000205
      69     Na       1          8.999566                              0.000434
      70     Na       1          8.999643                              0.000357
      71     Na       1          9.001461                             -0.001461
      72     Na       1          8.999292                              0.000708
      73     Na       1          9.000993                             -0.000993
      74     Na       1          9.000265                             -0.000265
      75     Na       1          9.000169                             -0.000169
      76     Na       1          9.000876                             -0.000876
      77     Na       1          8.998946                              0.001054
      78     Na       1          9.000615                             -0.000615
      79     Na       1          9.000606                             -0.000606
      80     Na       1          9.000825                             -0.000825
      81     Na       1          8.999309                              0.000691
      82     Na       1          8.998884                              0.001116
      83     Na       1          8.999961                              0.000039
      84     Na       1          8.999838                              0.000162
      85     Na       1          8.999159                              0.000841
      86     Na       1          8.999795                              0.000205
      87     Na       1          8.999628                              0.000372
      88     Na       1          8.999830                              0.000170
      89     Na       1          8.999116                              0.000884
      90     Na       1          9.000900                             -0.000900
      91     Na       1          8.999812                              0.000188
      92     Na       1          9.000808                             -0.000808
      93     Na       1          8.999724                              0.000276
      94     Na       1          9.000360                             -0.000360
      95     Na       1          9.000333                             -0.000333
      96     Na       1          8.998846                              0.001154
      97     Na       1          9.000700                             -0.000700
      98     Na       1          8.999789                              0.000211
      99     Na       1          8.998787                              0.001213
     100     Na       1          9.000527                             -0.000527
     101     Na       1          8.999665                              0.000335
     102     Na       1          9.000517                             -0.000517
     103     Na       1          8.999571                              0.000429
     104     Na       1          8.999570                              0.000430
     105     Na       1          9.001126                             -0.001126
     106     Na       1          8.998599                              0.001401
     107     Na       1          9.000520                             -0.000520
     108     Na       1          9.000287                             -0.000287
     109     Na       1          8.999523                              0.000477
     110     Na       1          8.999092                              0.000908
     111     Na       1          9.001686                             -0.001686
     112     Na       1          8.999950                              0.000050
     113     Na       1          8.999055                              0.000945
     114     Na       1          9.000475                             -0.000475
     115     Na       1          9.000119                             -0.000119
     116     Na       1          9.000227                             -0.000227
     117     Na       1          9.001050                             -0.001050
     118     Na       1          9.000268                             -0.000268
     119     Na       1          9.000316                             -0.000316
     120     Na       1          9.000594                             -0.000594
     121     Na       1          9.000256                             -0.000256
     122     Na       1          9.000576                             -0.000576
     123     Na       1          9.000738                             -0.000738
     124     Na       1          9.000412                             -0.000412
     125     Na       1          9.000769                             -0.000769
     126     Na       1          8.999323                              0.000677
     127     Na       1          9.001117                             -0.001117
     128     Na       1          8.999493                              0.000507
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.004                        -0.004
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.004                        -0.004
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.004                        -0.004
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.003                        -0.003
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.003                        -0.003
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.004                        -0.004
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.004                        -0.004
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.004                        -0.004
     23       Na     1       9.000          9.004                        -0.004
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.003                        -0.003
     28       Na     1       9.000          9.003                        -0.003
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.004                        -0.004
     35       Na     1       9.000          9.004                        -0.004
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.003                        -0.003
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.003                        -0.003
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.003                        -0.003
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.003                        -0.003
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.003                        -0.003
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.004                        -0.004
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.003                        -0.003
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.003                        -0.003
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.004                        -0.004
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.003                        -0.003
     81       Na     1       9.000          9.004                        -0.004
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.004                        -0.004
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.003                        -0.003
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.004                        -0.004
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.004                        -0.004
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.003                        -0.003
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.003                        -0.003
    117       Na     1       9.000          9.003                        -0.003
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.003                        -0.003
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.439
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9261501768        0.0738498232
  Core density on regular grids:             1151.9949037020       -0.0050962980
  Total charge density on r-space grids:        0.0687535252
  Total charge density g-space grids:           0.0687535252


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.561827166565308


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00258014    -0.00391135    -0.00503869
      2      1      Na          0.00456690    -0.00523078    -0.00508384
      3      1      Na         -0.00479916    -0.00432609    -0.00381506
      4      1      Na          0.00159152    -0.00304642     0.00367759
      5      1      Na          0.00220220    -0.00426447     0.00474309
      6      1      Na          0.00411005    -0.00432958     0.00255593
      7      1      Na          0.00569847    -0.00457588     0.00360427
      8      1      Na         -0.00278888    -0.00354390    -0.00472680
      9      1      Na         -0.00337134     0.00353530    -0.00369250
     10      1      Na         -0.00529049     0.00156072    -0.00468718
     11      1      Na         -0.00474405     0.00230422    -0.00441968
     12      1      Na          0.00411996    -0.00522803     0.00297181
     13      1      Na          0.00585644     0.00479762    -0.00357125
     14      1      Na         -0.00445357    -0.00570706     0.00343925
     15      1      Na         -0.00545361     0.00211521     0.00524098
     16      1      Na          0.00176284     0.00413336     0.00422832
     17      1      Na         -0.00537727    -0.00326030     0.00350582
     18      1      Na         -0.00533143     0.00441577     0.00473998
     19      1      Na          0.00466051     0.00555300    -0.00584707
     20      1      Na         -0.00448068     0.00342997     0.00438398
     21      1      Na          0.00454167     0.00541988     0.00155883
     22      1      Na         -0.00371224     0.00538315    -0.00545643
     23      1      Na          0.00295561     0.00527277    -0.00515389
     24      1      Na         -0.00055437     0.00561523     0.00486989
     25      1      Na         -0.00351422     0.00361279    -0.00430089
     26      1      Na          0.00258345     0.00300190     0.00282239
     27      1      Na          0.00451102    -0.00305011     0.00444266
     28      1      Na          0.00491760     0.00522060     0.00557985
     29      1      Na         -0.00238481     0.00558309     0.00423122
     30      1      Na         -0.00347509     0.00523059    -0.00554226
     31      1      Na         -0.00530739     0.00276636     0.00341367
     32      1      Na         -0.00433982     0.00394131     0.00305705
     33      1      Na          0.00152140     0.00311021     0.00310094
     34      1      Na          0.00472999    -0.00397805    -0.00430042
     35      1      Na          0.00198060     0.00403855    -0.00428032
     36      1      Na         -0.00346358    -0.00360590     0.00500002
     37      1      Na         -0.00240284     0.00386913    -0.00490122
     38      1      Na         -0.00495553     0.00208667     0.00410413
     39      1      Na          0.00584704    -0.00554856     0.00568443
     40      1      Na         -0.00309554     0.00579064     0.00491859
     41      1      Na          0.00513583     0.00515189    -0.00252882
     42      1      Na         -0.00494562    -0.00373353    -0.00477339
     43      1      Na         -0.00474284    -0.00516211    -0.00509291
     44      1      Na          0.00507683    -0.00483425     0.00601655
     45      1      Na         -0.00260236    -0.00278339     0.00540907
     46      1      Na         -0.00570766    -0.00507693    -0.00415474
     47      1      Na          0.00424077     0.00478595    -0.00210263
     48      1      Na          0.00445588     0.00266103     0.00507123
     49      1      Na         -0.00295228    -0.00571714    -0.00500160
     50      1      Na          0.00418892    -0.00520815     0.00491222
     51      1      Na          0.00448525     0.00577940     0.00599768
     52      1      Na          0.00309203    -0.00380869     0.00309374
     53      1      Na          0.00415782     0.00128837     0.00340583
     54      1      Na          0.00555677     0.00525791     0.00491362
     55      1      Na         -0.00287653    -0.00533937    -0.00283460
     56      1      Na         -0.00426718    -0.00425770     0.00569592
     57      1      Na          0.00317798     0.00572237    -0.00464401
     58      1      Na          0.00206870    -0.00506823     0.00294323
     59      1      Na          0.00527045     0.00547766     0.00296422
     60      1      Na          0.00489635    -0.00571225    -0.00551149
     61      1      Na         -0.00468855     0.00372616     0.00332335
     62      1      Na          0.00444332    -0.00403931     0.00500311
     63      1      Na         -0.00599663     0.00496285    -0.00582292
     64      1      Na          0.00346808    -0.00442538     0.00355153
     65      1      Na         -0.00403644     0.00362182    -0.00293169
     66      1      Na          0.00501413    -0.00423163     0.00301773
     67      1      Na         -0.00435337     0.00403598     0.00305515
     68      1      Na          0.00273212     0.00374483     0.00236522
     69      1      Na          0.00445914     0.00528813     0.00509721
     70      1      Na          0.00328800     0.00454393    -0.00154044
     71      1      Na          0.00372084     0.00361054     0.00097659
     72      1      Na          0.00577335    -0.00412960    -0.00534855
     73      1      Na          0.00397817    -0.00254398     0.00418036
     74      1      Na         -0.00471928     0.00261911    -0.00410866
     75      1      Na         -0.00427319    -0.00473130    -0.00494870
     76      1      Na         -0.00456911    -0.00250658    -0.00507924
     77      1      Na         -0.00374352    -0.00291998     0.00175421
     78      1      Na         -0.00505155     0.00521102    -0.00322338
     79      1      Na          0.00466028    -0.00551168    -0.00382540
     80      1      Na          0.00486091     0.00166404    -0.00508451
     81      1      Na         -0.00466564     0.00366770     0.00205201
     82      1      Na         -0.00226563     0.00427593    -0.00380190
     83      1      Na          0.00591955    -0.00263240     0.00581050
     84      1      Na         -0.00483690     0.00285522     0.00366562
     85      1      Na         -0.00386167    -0.00534665    -0.00503649
     86      1      Na         -0.00547811     0.00429889     0.00334858
     87      1      Na          0.00583940     0.00247724     0.00570801
     88      1      Na          0.00352862    -0.00455219     0.00389299
     89      1      Na          0.00207035     0.00286432    -0.00340222
     90      1      Na         -0.00597736     0.00405892    -0.00551912
     91      1      Na         -0.00464425     0.00527444    -0.00364382
     92      1      Na          0.00425476     0.00494723     0.00541033
     93      1      Na         -0.00526392     0.00521331    -0.00217951
     94      1      Na         -0.00559217     0.00380014    -0.00421184
     95      1      Na         -0.00380705     0.00469554     0.00280138
     96      1      Na          0.00473320     0.00477094     0.00590687
     97      1      Na          0.00367450     0.00450149    -0.00280782
     98      1      Na          0.00437964     0.00389185    -0.00399921
     99      1      Na          0.00578229     0.00454397     0.00592510
    100      1      Na          0.00519709    -0.00407457     0.00520880
    101      1      Na         -0.00378625    -0.00399025    -0.00511435
    102      1      Na          0.00317173    -0.00439436    -0.00536205
    103      1      Na          0.00482680    -0.00354840    -0.00552983
    104      1      Na          0.00466483    -0.00535102     0.00546984
    105      1      Na          0.00001111     0.00363539     0.00537380
    106      1      Na         -0.00279440     0.00419660     0.00260840
    107      1      Na          0.00318387    -0.00175934     0.00263767
    108      1      Na         -0.00311244     0.00345815    -0.00565404
    109      1      Na          0.00599965     0.00568711     0.00397845
    110      1      Na          0.00291020    -0.00488281     0.00307890
    111      1      Na          0.00325312    -0.00325956    -0.00497766
    112      1      Na          0.00244598     0.00275668     0.00338797
    113      1      Na         -0.00077405    -0.00458051    -0.00543986
    114      1      Na          0.00455442     0.00573991     0.00358053
    115      1      Na         -0.00167752     0.00307820    -0.00155240
    116      1      Na          0.00369835     0.00550247    -0.00319941
    117      1      Na          0.00551568    -0.00379275    -0.00544890
    118      1      Na          0.00383492     0.00354208     0.00477984
    119      1      Na          0.00537235     0.00402727    -0.00281135
    120      1      Na          0.00244576    -0.00427180     0.00435301
    121      1      Na          0.00448573    -0.00531932     0.00452137
    122      1      Na          0.00561005    -0.00435230     0.00476181
    123      1      Na          0.00524321    -0.00426790    -0.00568284
    124      1      Na          0.00417025     0.00164045    -0.00432812
    125      1      Na         -0.00433693     0.00478023    -0.00472480
    126      1      Na          0.00294497    -0.00513480     0.00302623
    127      1      Na         -0.00399318    -0.00318741    -0.00366244
    128      1      Na          0.00443152     0.00602310     0.00481904
 SUM OF ATOMIC FORCES           0.08140374     0.06709984     0.03326434     0.11061408

 Centre of mass motion (COM):                            x =        0.0000040319
                                                         y =        0.0000042063
                                                         z =        0.0000037296

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                                5
 TIME [fs]                    =                                         2.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736240693E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      249.30               286.92
 ENERGY DRIFT PER ATOM [K]    =         -0.186765387383E+01  -0.158355765496E+01
 POTENTIAL ENERGY[hartree]    =         -0.603756182717E+04  -0.603755386699E+04
 KINETIC ENERGY [hartree]     =          0.205224732145E+00   0.194456815298E+00
 TEMPERATURE [K]              =                     340.183              322.334
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280192691        0.0719807309
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668726703
  Total charge density g-space grids:           0.0668726703

     1 Broy./Diag. 0.10E+00    5.0     0.00652653     -6037.5632870744 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280192855        0.0719807145
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668726538
  Total charge density g-space grids:           0.0668726538

     2 Broy./Diag. 0.10E+00    6.9     0.00004166     -6037.5552276115  8.06E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194443        0.0719805557
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724950
  Total charge density g-space grids:           0.0668724950

     3 Broy./Diag. 0.10E+00    7.8     0.00038043     -6037.5621810794 -6.95E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194520        0.0719805480
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724873
  Total charge density g-space grids:           0.0668724873

     4 Broy./Diag. 0.10E+00    8.2     0.00005113     -6037.5649523314 -2.77E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194742        0.0719805258
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724652
  Total charge density g-space grids:           0.0668724652

     5 Broy./Diag. 0.10E+00    8.8     0.00019485     -6037.5651034963 -1.51E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194785        0.0719805215
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724608
  Total charge density g-space grids:           0.0668724608

     6 Broy./Diag. 0.10E+00    9.6     0.00007863     -6037.5649221456  1.81E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194818        0.0719805182
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724576
  Total charge density g-space grids:           0.0668724576

     7 Broy./Diag. 0.10E+00   10.6     0.00008624     -6037.5645593074  3.63E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194790        0.0719805210
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724603
  Total charge density g-space grids:           0.0668724603

     8 Broy./Diag. 0.10E+00   11.6     0.00001493     -6037.5646662926 -1.07E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194713        0.0719805287
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724681
  Total charge density g-space grids:           0.0668724681

     9 Broy./Diag. 0.10E+00   12.9     0.00004041     -6037.5649810919 -3.15E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194718        0.0719805282
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724676
  Total charge density g-space grids:           0.0668724676

    10 Broy./Diag. 0.10E+00   14.2     0.00000226     -6037.5650656328 -8.45E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194753        0.0719805247
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724641
  Total charge density g-space grids:           0.0668724641

    11 Broy./Diag. 0.10E+00   14.3     0.00001502     -6037.5649934672  7.22E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194751        0.0719805249
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724642
  Total charge density g-space grids:           0.0668724642

    12 Broy./Diag. 0.10E+00   14.3     0.00000118     -6037.5649594654  3.40E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194740        0.0719805260
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724654
  Total charge density g-space grids:           0.0668724654

    13 Broy./Diag. 0.10E+00   14.2     0.00000522     -6037.5649491712  1.03E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194738        0.0719805262
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724656
  Total charge density g-space grids:           0.0668724656

    14 Broy./Diag. 0.10E+00   15.1     0.00000157     -6037.5649463055  2.87E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194735        0.0719805265
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724659
  Total charge density g-space grids:           0.0668724659

    15 Broy./Diag. 0.10E+00   14.3     0.00000276     -6037.5649529379 -6.63E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194735        0.0719805265
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724659
  Total charge density g-space grids:           0.0668724659

    16 Broy./Diag. 0.10E+00   14.3     0.00000156     -6037.5649582390 -5.30E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194735        0.0719805265
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724659
  Total charge density g-space grids:           0.0668724659

    17 Broy./Diag. 0.10E+00   14.2     0.00000114     -6037.5649614164 -3.18E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194735        0.0719805265
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724658
  Total charge density g-space grids:           0.0668724658

    18 Broy./Diag. 0.10E+00   14.2     0.00000024     -6037.5649604011  1.02E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194736        0.0719805264
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724657
  Total charge density g-space grids:           0.0668724657

    19 Broy./Diag. 0.10E+00   14.2     0.00000053     -6037.5649562671  4.13E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194736        0.0719805264
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724657
  Total charge density g-space grids:           0.0668724657

    20 Broy./Diag. 0.10E+00   14.3     0.00000004     -6037.5649549296  1.34E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9280194736        0.0719805264
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724657
  Total charge density g-space grids:           0.0668724657

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.70343144117351
  Hartree energy:                                            3418.80991917581969
  Exchange-correlation energy:                               -901.42705824093457
  Electronic entropic energy:                                  -0.02050241909365
  Fermi energy:                                                 0.04228445316388

  Total energy:                                             -6037.56495492960130

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.999125                              0.000875
       2     Na       1          9.000449                             -0.000449
       3     Na       1          8.999298                              0.000702
       4     Na       1          9.000430                             -0.000430
       5     Na       1          8.998147                              0.001853
       6     Na       1          9.000816                             -0.000816
       7     Na       1          8.997870                              0.002130
       8     Na       1          9.000435                             -0.000435
       9     Na       1          9.000861                             -0.000861
      10     Na       1          8.999064                              0.000936
      11     Na       1          9.001793                             -0.001793
      12     Na       1          9.000034                             -0.000034
      13     Na       1          9.001227                             -0.001227
      14     Na       1          8.997814                              0.002186
      15     Na       1          9.000384                             -0.000384
      16     Na       1          8.999855                              0.000145
      17     Na       1          8.998818                              0.001182
      18     Na       1          9.000825                             -0.000825
      19     Na       1          8.999770                              0.000230
      20     Na       1          8.999879                              0.000121
      21     Na       1          9.000405                             -0.000405
      22     Na       1          8.998741                              0.001259
      23     Na       1          8.998357                              0.001643
      24     Na       1          9.001191                             -0.001191
      25     Na       1          8.999273                              0.000727
      26     Na       1          9.000970                             -0.000970
      27     Na       1          8.998979                              0.001021
      28     Na       1          9.000291                             -0.000291
      29     Na       1          8.999334                              0.000666
      30     Na       1          8.999666                              0.000334
      31     Na       1          8.999227                              0.000773
      32     Na       1          8.999878                              0.000122
      33     Na       1          8.999294                              0.000706
      34     Na       1          8.998256                              0.001744
      35     Na       1          8.999133                              0.000867
      36     Na       1          8.999249                              0.000751
      37     Na       1          9.000025                             -0.000025
      38     Na       1          8.999159                              0.000841
      39     Na       1          9.001367                             -0.001367
      40     Na       1          8.998756                              0.001244
      41     Na       1          8.999838                              0.000162
      42     Na       1          9.001136                             -0.001136
      43     Na       1          9.000689                             -0.000689
      44     Na       1          9.000805                             -0.000805
      45     Na       1          8.999949                              0.000051
      46     Na       1          9.000504                             -0.000504
      47     Na       1          8.999395                              0.000605
      48     Na       1          9.001461                             -0.001461
      49     Na       1          8.998648                              0.001352
      50     Na       1          9.000003                             -0.000003
      51     Na       1          9.001612                             -0.001612
      52     Na       1          8.999670                              0.000330
      53     Na       1          9.000594                             -0.000594
      54     Na       1          8.999331                              0.000669
      55     Na       1          9.000436                             -0.000436
      56     Na       1          9.000554                             -0.000554
      57     Na       1          9.001345                             -0.001345
      58     Na       1          9.000192                             -0.000192
      59     Na       1          8.999547                              0.000453
      60     Na       1          9.000056                             -0.000056
      61     Na       1          9.000679                             -0.000679
      62     Na       1          8.999953                              0.000047
      63     Na       1          9.001363                             -0.001363
      64     Na       1          8.998157                              0.001843
      65     Na       1          9.000482                             -0.000482
      66     Na       1          8.999994                              0.000006
      67     Na       1          9.000028                             -0.000028
      68     Na       1          8.999792                              0.000208
      69     Na       1          8.999479                              0.000521
      70     Na       1          8.999555                              0.000445
      71     Na       1          9.001865                             -0.001865
      72     Na       1          8.999113                              0.000887
      73     Na       1          9.001240                             -0.001240
      74     Na       1          9.000318                             -0.000318
      75     Na       1          9.000175                             -0.000175
      76     Na       1          9.001058                             -0.001058
      77     Na       1          8.998738                              0.001262
      78     Na       1          9.000723                             -0.000723
      79     Na       1          9.000710                             -0.000710
      80     Na       1          9.001012                             -0.001012
      81     Na       1          8.999185                              0.000815
      82     Na       1          8.998641                              0.001359
      83     Na       1          8.999935                              0.000065
      84     Na       1          8.999808                              0.000192
      85     Na       1          8.998966                              0.001034
      86     Na       1          8.999745                              0.000255
      87     Na       1          8.999548                              0.000452
      88     Na       1          8.999797                              0.000203
      89     Na       1          8.998988                              0.001012
      90     Na       1          9.001076                             -0.001076
      91     Na       1          8.999743                              0.000257
      92     Na       1          9.000989                             -0.000989
      93     Na       1          8.999671                              0.000329
      94     Na       1          9.000424                             -0.000424
      95     Na       1          9.000384                             -0.000384
      96     Na       1          8.998665                              0.001335
      97     Na       1          9.000902                             -0.000902
      98     Na       1          8.999747                              0.000253
      99     Na       1          8.998501                              0.001499
     100     Na       1          9.000598                             -0.000598
     101     Na       1          8.999562                              0.000438
     102     Na       1          9.000621                             -0.000621
     103     Na       1          8.999468                              0.000532
     104     Na       1          8.999485                              0.000515
     105     Na       1          9.001445                             -0.001445
     106     Na       1          8.998292                              0.001708
     107     Na       1          9.000645                             -0.000645
     108     Na       1          9.000337                             -0.000337
     109     Na       1          8.999420                              0.000580
     110     Na       1          8.998921                              0.001079
     111     Na       1          9.002010                             -0.002010
     112     Na       1          9.000016                             -0.000016
     113     Na       1          8.998851                              0.001149
     114     Na       1          9.000556                             -0.000556
     115     Na       1          9.000183                             -0.000183
     116     Na       1          9.000302                             -0.000302
     117     Na       1          9.001196                             -0.001196
     118     Na       1          9.000340                             -0.000340
     119     Na       1          9.000323                             -0.000323
     120     Na       1          9.000767                             -0.000767
     121     Na       1          9.000318                             -0.000318
     122     Na       1          9.000718                             -0.000718
     123     Na       1          9.000858                             -0.000858
     124     Na       1          9.000543                             -0.000543
     125     Na       1          9.000890                             -0.000890
     126     Na       1          8.999229                              0.000771
     127     Na       1          9.001330                             -0.001330
     128     Na       1          8.999420                              0.000580
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.004                        -0.004
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.004                        -0.004
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.004                        -0.004
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.003                        -0.003
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.003                        -0.003
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.004                        -0.004
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.004                        -0.004
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.004                        -0.004
     23       Na     1       9.000          9.004                        -0.004
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.004                        -0.004
     35       Na     1       9.000          9.004                        -0.004
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.003                        -0.003
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.003                        -0.003
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.003                        -0.003
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.003                        -0.003
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.003                        -0.003
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.004                        -0.004
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.003                        -0.003
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.003                        -0.003
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.004                        -0.004
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.003                        -0.003
     81       Na     1       9.000          9.004                        -0.004
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.004                        -0.004
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.004                        -0.004
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.004                        -0.004
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.003                        -0.003
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.003                        -0.003
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.003                        -0.003
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.441
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9280194736        0.0719805264
  Core density on regular grids:             1151.9948919394       -0.0051080606
  Total charge density on r-space grids:        0.0668724658
  Total charge density g-space grids:           0.0668724658


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.564956649920532


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00193618    -0.00351433    -0.00481008
      2      1      Na          0.00427860    -0.00498964    -0.00482892
      3      1      Na         -0.00452327    -0.00399145    -0.00339065
      4      1      Na          0.00078100    -0.00250022     0.00330760
      5      1      Na          0.00147282    -0.00393227     0.00453651
      6      1      Na          0.00376195    -0.00398335     0.00198140
      7      1      Na          0.00555510    -0.00428727     0.00324982
      8      1      Na         -0.00217172    -0.00305929    -0.00436966
      9      1      Na         -0.00289415     0.00311300    -0.00326673
     10      1      Na         -0.00509813     0.00069606    -0.00440410
     11      1      Na         -0.00447040     0.00162391    -0.00407390
     12      1      Na          0.00377202    -0.00497521     0.00245098
     13      1      Na          0.00572853     0.00456217    -0.00307791
     14      1      Na         -0.00411770    -0.00553043     0.00303953
     15      1      Na         -0.00530761     0.00136597     0.00513768
     16      1      Na          0.00095935     0.00382979     0.00398733
     17      1      Na         -0.00518487    -0.00269575     0.00303881
     18      1      Na         -0.00511114     0.00416193     0.00446764
     19      1      Na          0.00435240     0.00543679    -0.00567571
     20      1      Na         -0.00417033     0.00304149     0.00410877
     21      1      Na          0.00425907     0.00534174     0.00070227
     22      1      Na         -0.00327956     0.00526596    -0.00520676
     23      1      Na          0.00238005     0.00512065    -0.00486438
     24      1      Na          0.00058450    -0.00575650     0.00476159
     25      1      Na         -0.00306678     0.00325999    -0.00396812
     26      1      Na          0.00198149     0.00255081     0.00227535
     27      1      Na          0.00420840    -0.00244950     0.00415423
     28      1      Na          0.00466190     0.00512022     0.00546306
     29      1      Na         -0.00169191     0.00554009     0.00395211
     30      1      Na         -0.00300635     0.00512735    -0.00531851
     31      1      Na         -0.00513615     0.00223145     0.00299971
     32      1      Na         -0.00400983     0.00365564     0.00261498
     33      1      Na          0.00069702     0.00260587     0.00259327
     34      1      Na          0.00450140    -0.00359847    -0.00395911
     35      1      Na          0.00123211     0.00366287    -0.00391898
     36      1      Na         -0.00297250    -0.00315207     0.00479796
     37      1      Na         -0.00168863     0.00345515    -0.00459305
     38      1      Na         -0.00469090     0.00134450     0.00379494
     39      1      Na          0.00574351    -0.00535784     0.00562424
     40      1      Na         -0.00252565     0.00569789     0.00477340
     41      1      Na          0.00495368     0.00496562    -0.00186904
     42      1      Na         -0.00465323    -0.00327878    -0.00448426
     43      1      Na         -0.00440974    -0.00489273    -0.00480120
     44      1      Na          0.00488164    -0.00450326     0.00595339
     45      1      Na         -0.00191940    -0.00213983     0.00532661
     46      1      Na         -0.00549292    -0.00478134    -0.00372446
     47      1      Na          0.00392598     0.00455337    -0.00127208
     48      1      Na          0.00419821     0.00208419     0.00496446
     49      1      Na         -0.00235129    -0.00553185    -0.00474477
     50      1      Na          0.00387424    -0.00490143     0.00465529
     51      1      Na          0.00418825     0.00570860     0.00592526
     52      1      Na          0.00259951    -0.00333397     0.00259777
     53      1      Na          0.00386209     0.00043344     0.00298109
     54      1      Na          0.00544134     0.00512809     0.00471860
     55      1      Na         -0.00222953    -0.00512379    -0.00212978
     56      1      Na         -0.00389668    -0.00386075     0.00564373
     57      1      Na          0.00269938     0.00567993    -0.00436594
     58      1      Na          0.00133211    -0.00478159     0.00237660
     59      1      Na          0.00512307     0.00540194     0.00243885
     60      1      Na          0.00463974    -0.00542070    -0.00524569
     61      1      Na         -0.00438387     0.00338273     0.00289763
     62      1      Na          0.00417840    -0.00358182     0.00482618
     63      1      Na         -0.00583527     0.00475720    -0.00557595
     64      1      Na          0.00304626    -0.00401729     0.00319316
     65      1      Na         -0.00360275     0.00316564    -0.00236882
     66      1      Na          0.00484989    -0.00387837     0.00249900
     67      1      Na         -0.00397452     0.00366230     0.00254775
     68      1      Na          0.00219424     0.00335222     0.00172985
     69      1      Na          0.00419838     0.00508481     0.00492381
     70      1      Na          0.00285005     0.00429433    -0.00060117
     71      1      Na          0.00337397     0.00320365     0.00009017
     72      1      Na          0.00570427    -0.00375498    -0.00503845
     73      1      Na          0.00364208    -0.00186102     0.00383795
     74      1      Na         -0.00438046     0.00203318    -0.00371929
     75      1      Na         -0.00388276    -0.00442794    -0.00466383
     76      1      Na         -0.00420103    -0.00179311    -0.00479923
     77      1      Na         -0.00329718    -0.00233325     0.00099217
     78      1      Na         -0.00475912     0.00502499    -0.00266099
     79      1      Na          0.00442642    -0.00531382    -0.00334726
     80      1      Na          0.00468009     0.00080978    -0.00479770
     81      1      Na         -0.00434265     0.00327615     0.00127839
     82      1      Na         -0.00149153     0.00400500    -0.00338088
     83      1      Na          0.00588896    -0.00193056     0.00573960
     84      1      Na         -0.00452712     0.00234408     0.00327036
     85      1      Na         -0.00340869    -0.00506736    -0.00472149
     86      1      Na         -0.00525579     0.00402744     0.00293488
     87      1      Na          0.00582646     0.00184267     0.00568847
     88      1      Na          0.00314992    -0.00419076     0.00359469
     89      1      Na          0.00139529     0.00236620    -0.00293917
     90      1      Na         -0.00579878     0.00376388    -0.00531028
     91      1      Na         -0.00430496     0.00514299    -0.00319646
     92      1      Na          0.00396969     0.00481141     0.00527724
     93      1      Na         -0.00502204     0.00509110    -0.00136968
     94      1      Na         -0.00536578     0.00348440    -0.00379770
     95      1      Na         -0.00335722     0.00450339     0.00228686
     96      1      Na          0.00453971     0.00460946     0.00592530
     97      1      Na          0.00332226     0.00420651    -0.00222073
     98      1      Na          0.00416159     0.00352131    -0.00362427
     99      1      Na          0.00574979     0.00422954     0.00584920
    100      1      Na          0.00508752    -0.00368913     0.00505465
    101      1      Na         -0.00329994    -0.00361073    -0.00482386
    102      1      Na          0.00274802    -0.00406029    -0.00510908
    103      1      Na          0.00463810    -0.00310106    -0.00528041
    104      1      Na          0.00448901    -0.00514192     0.00540093
    105      1      Na         -0.00108371     0.00324129     0.00530550
    106      1      Na         -0.00210944     0.00389408     0.00199585
    107      1      Na          0.00276576    -0.00094876     0.00206681
    108      1      Na         -0.00246713     0.00301104    -0.00548845
    109      1      Na          0.00600480     0.00559044     0.00366047
    110      1      Na          0.00242344    -0.00461040     0.00259170
    111      1      Na          0.00281324    -0.00271693    -0.00466963
    112      1      Na          0.00188766     0.00221334     0.00301218
    113      1      Na          0.00039068    -0.00424566    -0.00531157
    114      1      Na          0.00436960    -0.00591603     0.00316010
    115      1      Na         -0.00083545     0.00265068    -0.00072749
    116      1      Na          0.00336710     0.00541921    -0.00264362
    117      1      Na          0.00542470    -0.00331618    -0.00519890
    118      1      Na          0.00354146     0.00317437     0.00459402
    119      1      Na          0.00528119     0.00371322    -0.00214487
    120      1      Na          0.00187642    -0.00388039     0.00411193
    121      1      Na          0.00425191    -0.00502909     0.00421478
    122      1      Na          0.00555480    -0.00393047     0.00450811
    123      1      Na          0.00511378    -0.00383336    -0.00548198
    124      1      Na          0.00391361     0.00086865    -0.00397513
    125      1      Na         -0.00391270     0.00459210    -0.00437375
    126      1      Na          0.00245733    -0.00484128     0.00252207
    127      1      Na         -0.00352798    -0.00259675    -0.00315076
    128      1      Na          0.00420649    -0.00588896     0.00464102
 SUM OF ATOMIC FORCES           0.07982274     0.03029998     0.03274096     0.09144249

 Centre of mass motion (COM):                            x =        0.0000043607
                                                         y =        0.0000044135
                                                         z =        0.0000038742

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                                6
 TIME [fs]                    =                                         3.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736230279E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      249.55               280.69
 ENERGY DRIFT PER ATOM [K]    =         -0.161073833358E+01  -0.158808776807E+01
 POTENTIAL ENERGY[hartree]    =         -0.603756495665E+04  -0.603755571527E+04
 KINETIC ENERGY [hartree]     =          0.210419792472E+00   0.197117311494E+00
 TEMPERATURE [K]              =                     348.794              326.744
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296667854        0.0703332146
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203321
  Total charge density g-space grids:           0.0652203321

     1 Broy./Diag. 0.10E+00    4.7     0.00627345     -6037.5658472375 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296667823        0.0703332177
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203352
  Total charge density g-space grids:           0.0652203352

     2 Broy./Diag. 0.10E+00    6.9     0.00004773     -6037.5545499279  1.13E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296667572        0.0703332428
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203603
  Total charge density g-space grids:           0.0652203603

     3 Broy./Diag. 0.10E+00    7.8     0.00041137     -6037.5634401735 -8.89E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296667624        0.0703332376
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203551
  Total charge density g-space grids:           0.0652203551

     4 Broy./Diag. 0.10E+00    8.2     0.00006418     -6037.5671154649 -3.68E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296667806        0.0703332194
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203369
  Total charge density g-space grids:           0.0652203369

     5 Broy./Diag. 0.10E+00    8.8     0.00018559     -6037.5677216932 -6.06E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296667964        0.0703332036
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203211
  Total charge density g-space grids:           0.0652203211

     6 Broy./Diag. 0.10E+00    9.6     0.00006465     -6037.5676378248  8.39E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296668180        0.0703331820
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652202995
  Total charge density g-space grids:           0.0652202995

     7 Broy./Diag. 0.10E+00   10.5     0.00010186     -6037.5669797920  6.58E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296668140        0.0703331860
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203035
  Total charge density g-space grids:           0.0652203035

     8 Broy./Diag. 0.10E+00   11.6     0.00001143     -6037.5670827111 -1.03E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296667969        0.0703332031
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203206
  Total charge density g-space grids:           0.0652203206

     9 Broy./Diag. 0.10E+00   12.9     0.00004386     -6037.5675374065 -4.55E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296667974        0.0703332026
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203201
  Total charge density g-space grids:           0.0652203201

    10 Broy./Diag. 0.10E+00   14.2     0.00000185     -6037.5676636043 -1.26E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296668024        0.0703331976
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203151
  Total charge density g-space grids:           0.0652203151

    11 Broy./Diag. 0.10E+00   14.2     0.00001378     -6037.5675598789  1.04E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296668023        0.0703331977
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203152
  Total charge density g-space grids:           0.0652203152

    12 Broy./Diag. 0.10E+00   14.2     0.00000122     -6037.5675107081  4.92E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296668016        0.0703331984
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203159
  Total charge density g-space grids:           0.0652203159

    13 Broy./Diag. 0.10E+00   14.2     0.00000518     -6037.5674988303  1.19E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296668013        0.0703331987
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203162
  Total charge density g-space grids:           0.0652203162

    14 Broy./Diag. 0.10E+00   14.2     0.00000186     -6037.5674965373  2.29E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296668008        0.0703331992
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203167
  Total charge density g-space grids:           0.0652203167

    15 Broy./Diag. 0.10E+00   14.3     0.00000239     -6037.5675047539 -8.22E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296668007        0.0703331993
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203168
  Total charge density g-space grids:           0.0652203168

    16 Broy./Diag. 0.10E+00   14.2     0.00000142     -6037.5675111704 -6.42E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296668006        0.0703331994
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203169
  Total charge density g-space grids:           0.0652203169

    17 Broy./Diag. 0.10E+00   14.2     0.00000128     -6037.5675158575 -4.69E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296668007        0.0703331993
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203168
  Total charge density g-space grids:           0.0652203168

    18 Broy./Diag. 0.10E+00   14.2     0.00000019     -6037.5675150558  8.02E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296668009        0.0703331991
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203166
  Total charge density g-space grids:           0.0652203166

    19 Broy./Diag. 0.10E+00   14.2     0.00000055     -6037.5675095102  5.55E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296668009        0.0703331991
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203166
  Total charge density g-space grids:           0.0652203166

    20 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5675076499  1.86E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9296668009        0.0703331991
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203166
  Total charge density g-space grids:           0.0652203166

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.70505978312303
  Hartree energy:                                            3418.80726402119944
  Exchange-correlation energy:                               -901.42860066280957
  Electronic entropic energy:                                  -0.02048590483716
  Fermi energy:                                                 0.04228306554271

  Total energy:                                             -6037.56750764987646

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.999012                              0.000988
       2     Na       1          9.000500                             -0.000500
       3     Na       1          8.999198                              0.000802
       4     Na       1          9.000502                             -0.000502
       5     Na       1          8.997857                              0.002143
       6     Na       1          9.000913                             -0.000913
       7     Na       1          8.997494                              0.002506
       8     Na       1          9.000523                             -0.000523
       9     Na       1          9.001009                             -0.001009
      10     Na       1          8.998890                              0.001110
      11     Na       1          9.002113                             -0.002113
      12     Na       1          9.000037                             -0.000037
      13     Na       1          9.001432                             -0.001432
      14     Na       1          8.997385                              0.002615
      15     Na       1          9.000481                             -0.000481
      16     Na       1          8.999865                              0.000135
      17     Na       1          8.998633                              0.001367
      18     Na       1          9.000951                             -0.000951
      19     Na       1          8.999691                              0.000309
      20     Na       1          8.999859                              0.000141
      21     Na       1          9.000546                             -0.000546
      22     Na       1          8.998467                              0.001533
      23     Na       1          8.998091                              0.001909
      24     Na       1          9.001489                             -0.001489
      25     Na       1          8.999192                              0.000808
      26     Na       1          9.001159                             -0.001159
      27     Na       1          8.998760                              0.001240
      28     Na       1          9.000346                             -0.000346
      29     Na       1          8.999191                              0.000809
      30     Na       1          8.999617                              0.000383
      31     Na       1          8.999076                              0.000924
      32     Na       1          8.999873                              0.000127
      33     Na       1          8.999254                              0.000746
      34     Na       1          8.997869                              0.002131
      35     Na       1          8.999015                              0.000985
      36     Na       1          8.999043                              0.000957
      37     Na       1          9.000084                             -0.000084
      38     Na       1          8.998947                              0.001053
      39     Na       1          9.001614                             -0.001614
      40     Na       1          8.998561                              0.001439
      41     Na       1          8.999788                              0.000212
      42     Na       1          9.001313                             -0.001313
      43     Na       1          9.000802                             -0.000802
      44     Na       1          9.000928                             -0.000928
      45     Na       1          8.999901                              0.000099
      46     Na       1          9.000562                             -0.000562
      47     Na       1          8.999275                              0.000725
      48     Na       1          9.001678                             -0.001678
      49     Na       1          8.998418                              0.001582
      50     Na       1          8.999942                              0.000058
      51     Na       1          9.001874                             -0.001874
      52     Na       1          8.999614                              0.000386
      53     Na       1          9.000762                             -0.000762
      54     Na       1          8.999213                              0.000787
      55     Na       1          9.000525                             -0.000525
      56     Na       1          9.000602                             -0.000602
      57     Na       1          9.001633                             -0.001633
      58     Na       1          9.000233                             -0.000233
      59     Na       1          8.999492                              0.000508
      60     Na       1          9.000024                             -0.000024
      61     Na       1          9.000794                             -0.000794
      62     Na       1          8.999942                              0.000058
      63     Na       1          9.001574                             -0.001574
      64     Na       1          8.997813                              0.002187
      65     Na       1          9.000636                             -0.000636
      66     Na       1          8.999961                              0.000039
      67     Na       1          9.000058                             -0.000058
      68     Na       1          8.999743                              0.000257
      69     Na       1          8.999430                              0.000570
      70     Na       1          8.999536                              0.000464
      71     Na       1          9.002268                             -0.002268
      72     Na       1          8.998914                              0.001086
      73     Na       1          9.001471                             -0.001471
      74     Na       1          9.000367                             -0.000367
      75     Na       1          9.000151                             -0.000151
      76     Na       1          9.001222                             -0.001222
      77     Na       1          8.998505                              0.001495
      78     Na       1          9.000873                             -0.000873
      79     Na       1          9.000779                             -0.000779
      80     Na       1          9.001177                             -0.001177
      81     Na       1          8.999060                              0.000940
      82     Na       1          8.998393                              0.001607
      83     Na       1          8.999885                              0.000115
      84     Na       1          8.999811                              0.000189
      85     Na       1          8.998767                              0.001233
      86     Na       1          8.999693                              0.000307
      87     Na       1          8.999467                              0.000533
      88     Na       1          8.999755                              0.000245
      89     Na       1          8.998809                              0.001191
      90     Na       1          9.001274                             -0.001274
      91     Na       1          8.999653                              0.000347
      92     Na       1          9.001173                             -0.001173
      93     Na       1          8.999627                              0.000373
      94     Na       1          9.000502                             -0.000502
      95     Na       1          9.000432                             -0.000432
      96     Na       1          8.998417                              0.001583
      97     Na       1          9.001115                             -0.001115
      98     Na       1          8.999674                              0.000326
      99     Na       1          8.998248                              0.001752
     100     Na       1          9.000639                             -0.000639
     101     Na       1          8.999530                              0.000470
     102     Na       1          9.000713                             -0.000713
     103     Na       1          8.999373                              0.000627
     104     Na       1          8.999405                              0.000595
     105     Na       1          9.001779                             -0.001779
     106     Na       1          8.997974                              0.002026
     107     Na       1          9.000726                             -0.000726
     108     Na       1          9.000432                             -0.000432
     109     Na       1          8.999261                              0.000739
     110     Na       1          8.998705                              0.001295
     111     Na       1          9.002297                             -0.002297
     112     Na       1          9.000033                             -0.000033
     113     Na       1          8.998738                              0.001262
     114     Na       1          9.000634                             -0.000634
     115     Na       1          9.000268                             -0.000268
     116     Na       1          9.000387                             -0.000387
     117     Na       1          9.001381                             -0.001381
     118     Na       1          9.000382                             -0.000382
     119     Na       1          9.000373                             -0.000373
     120     Na       1          9.000911                             -0.000911
     121     Na       1          9.000392                             -0.000392
     122     Na       1          9.000878                             -0.000878
     123     Na       1          9.000943                             -0.000943
     124     Na       1          9.000721                             -0.000721
     125     Na       1          9.001017                             -0.001017
     126     Na       1          8.999105                              0.000895
     127     Na       1          9.001571                             -0.001571
     128     Na       1          8.999344                              0.000656
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.004                        -0.004
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.004                        -0.004
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.004                        -0.004
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.003                        -0.003
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.004                        -0.004
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.004                        -0.004
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.004                        -0.004
     23       Na     1       9.000          9.004                        -0.004
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.004                        -0.004
     35       Na     1       9.000          9.004                        -0.004
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.003                        -0.003
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.003                        -0.003
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.002                        -0.002
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.003                        -0.003
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.004                        -0.004
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.003                        -0.003
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.004                        -0.004
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.003                        -0.003
     81       Na     1       9.000          9.004                        -0.004
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.004                        -0.004
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.004                        -0.004
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.004                        -0.004
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.003                        -0.003
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.003                        -0.003
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.003                        -0.003
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.443
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9296668008        0.0703331992
  Core density on regular grids:             1151.9948871175       -0.0051128825
  Total charge density on r-space grids:        0.0652203167
  Total charge density g-space grids:           0.0652203167


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.567509877207158


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00127992    -0.00312509    -0.00459750
      2      1      Na          0.00401342    -0.00476451    -0.00459773
      3      1      Na         -0.00426057    -0.00366611    -0.00297752
      4      1      Na         -0.00000380    -0.00197241     0.00297414
      5      1      Na          0.00074306    -0.00361661     0.00435352
      6      1      Na          0.00342788    -0.00365380     0.00140251
      7      1      Na          0.00541766    -0.00401222     0.00289345
      8      1      Na         -0.00154649    -0.00258688    -0.00403728
      9      1      Na         -0.00242162     0.00268145    -0.00284939
     10      1      Na         -0.00493717    -0.00015236    -0.00414227
     11      1      Na         -0.00421342     0.00093533    -0.00374315
     12      1      Na          0.00343053    -0.00473536     0.00192190
     13      1      Na          0.00560626     0.00433086    -0.00258944
     14      1      Na         -0.00379749    -0.00536457     0.00263761
     15      1      Na         -0.00517429     0.00060273     0.00504400
     16      1      Na          0.00016256     0.00354731     0.00376492
     17      1      Na         -0.00501544    -0.00211532     0.00257226
     18      1      Na         -0.00490541     0.00392242     0.00421368
     19      1      Na          0.00406259     0.00532009    -0.00550946
     20      1      Na         -0.00386677     0.00265492     0.00383892
     21      1      Na          0.00399720     0.00528110    -0.00014993
     22      1      Na         -0.00286287     0.00514816    -0.00497174
     23      1      Na          0.00179772     0.00497011    -0.00457679
     24      1      Na          0.00162807    -0.00574743     0.00466048
     25      1      Na         -0.00262022     0.00291233    -0.00364985
     26      1      Na          0.00140159     0.00211840     0.00174021
     27      1      Na          0.00391176    -0.00183972     0.00387296
     28      1      Na          0.00441017     0.00501495     0.00534313
     29      1      Na         -0.00096915     0.00550905     0.00367471
     30      1      Na         -0.00252219     0.00502344    -0.00510724
     31      1      Na         -0.00497833     0.00168632     0.00258421
     32      1      Na         -0.00369182     0.00337798     0.00217300
     33      1      Na         -0.00007155     0.00212466     0.00211228
     34      1      Na          0.00427883    -0.00322629    -0.00362626
     35      1      Na          0.00047633     0.00331484    -0.00358229
     36      1      Na         -0.00247766    -0.00269014     0.00461037
     37      1      Na         -0.00096194     0.00303641    -0.00431235
     38      1      Na         -0.00445415     0.00058424     0.00349818
     39      1      Na          0.00563209    -0.00516884     0.00555802
     40      1      Na         -0.00193813     0.00561765     0.00462073
     41      1      Na          0.00477518     0.00478688    -0.00118719
     42      1      Na         -0.00437227    -0.00283835    -0.00421581
     43      1      Na         -0.00409910    -0.00464751    -0.00452975
     44      1      Na          0.00469488    -0.00419673     0.00588460
     45      1      Na         -0.00123614    -0.00148362     0.00527056
     46      1      Na         -0.00528924    -0.00448587    -0.00332421
     47      1      Na          0.00362632     0.00433986    -0.00043517
     48      1      Na          0.00394385     0.00146756     0.00485172
     49      1      Na         -0.00173620    -0.00536469    -0.00450383
     50      1      Na          0.00356538    -0.00461964     0.00441503
     51      1      Na          0.00390382     0.00562910     0.00585388
     52      1      Na          0.00211439    -0.00288101     0.00211297
     53      1      Na          0.00359197    -0.00038808     0.00259006
     54      1      Na          0.00531898     0.00500026     0.00452877
     55      1      Na         -0.00159932    -0.00493335    -0.00144033
     56      1      Na         -0.00354531    -0.00347059     0.00558524
     57      1      Na          0.00220586     0.00564319    -0.00409624
     58      1      Na          0.00061551    -0.00452479     0.00182465
     59      1      Na          0.00498122     0.00532786     0.00189574
     60      1      Na          0.00440235    -0.00514429    -0.00500036
     61      1      Na         -0.00409317     0.00303038     0.00246917
     62      1      Na          0.00392760    -0.00315460     0.00465703
     63      1      Na         -0.00567142     0.00455885    -0.00533067
     64      1      Na          0.00262864    -0.00362501     0.00283556
     65      1      Na         -0.00320139     0.00273381    -0.00181494
     66      1      Na          0.00469426    -0.00353189     0.00196871
     67      1      Na         -0.00359708     0.00330251     0.00203886
     68      1      Na          0.00167538     0.00297891     0.00111509
     69      1      Na          0.00395023     0.00488481     0.00475175
     70      1      Na          0.00243411     0.00407820     0.00031131
     71      1      Na          0.00305943     0.00281895    -0.00074836
     72      1      Na          0.00562980    -0.00340149    -0.00474944
     73      1      Na          0.00332436    -0.00118859     0.00350877
     74      1      Na         -0.00406964     0.00143697    -0.00334884
     75      1      Na         -0.00352411    -0.00414643    -0.00439609
     76      1      Na         -0.00385099    -0.00104732    -0.00454034
     77      1      Na         -0.00288506    -0.00177166     0.00027239
     78      1      Na         -0.00448202     0.00484448    -0.00208810
     79      1      Na          0.00420287    -0.00512502    -0.00289802
     80      1      Na          0.00451198    -0.00002350    -0.00453275
     81      1      Na         -0.00405417     0.00290313     0.00052012
     82      1      Na         -0.00070542     0.00375891    -0.00297323
     83      1      Na          0.00586276    -0.00118292     0.00567040
     84      1      Na         -0.00423698     0.00183044     0.00287780
     85      1      Na         -0.00297792    -0.00480657    -0.00443398
     86      1      Na         -0.00504241     0.00376065     0.00251798
     87      1      Na          0.00581709     0.00117142     0.00568215
     88      1      Na          0.00276833    -0.00386391     0.00330021
     89      1      Na          0.00073954     0.00188833    -0.00248790
     90      1      Na         -0.00563080     0.00349178    -0.00511713
     91      1      Na         -0.00398649     0.00501000    -0.00275619
     92      1      Na          0.00369756     0.00466920     0.00514532
     93      1      Na         -0.00480354     0.00498287    -0.00053817
     94      1      Na         -0.00515614     0.00317874    -0.00340570
     95      1      Na         -0.00290896     0.00432087     0.00174836
     96      1      Na          0.00435006     0.00445022     0.00593416
     97      1      Na          0.00296890     0.00392884    -0.00162470
     98      1      Na          0.00394782     0.00315825    -0.00325638
     99      1      Na          0.00571235     0.00391651     0.00576520
    100      1      Na          0.00497107    -0.00333716     0.00490270
    101      1      Na         -0.00282651    -0.00324031    -0.00454737
    102      1      Na          0.00232043    -0.00373223    -0.00487467
    103      1      Na          0.00445389    -0.00265977    -0.00504536
    104      1      Na          0.00432236    -0.00494365     0.00532235
    105      1      Na         -0.00211842     0.00285610     0.00527651
    106      1      Na         -0.00143280     0.00361824     0.00139351
    107      1      Na          0.00237200    -0.00015760     0.00152397
    108      1      Na         -0.00181242     0.00255991    -0.00534753
    109      1      Na          0.00600275     0.00548820     0.00335001
    110      1      Na          0.00193784    -0.00435260     0.00211198
    111      1      Na          0.00237083    -0.00217637    -0.00438196
    112      1      Na          0.00134845     0.00168720     0.00265775
    113      1      Na          0.00148524    -0.00394111    -0.00523154
    114      1      Na          0.00417953    -0.00580222     0.00272637
    115      1      Na         -0.00001516     0.00226620     0.00006706
    116      1      Na          0.00302300     0.00535023    -0.00206000
    117      1      Na          0.00533165    -0.00286816    -0.00495889
    118      1      Na          0.00325612     0.00280606     0.00441921
    119      1      Na          0.00520413     0.00339656    -0.00145837
    120      1      Na          0.00129511    -0.00350510     0.00387926
    121      1      Na          0.00403109    -0.00475801     0.00392806
    122      1      Na          0.00549679    -0.00354624     0.00427141
    123      1      Na          0.00499135    -0.00343444    -0.00529104
    124      1      Na          0.00367956     0.00011967    -0.00364372
    125      1      Na         -0.00352747     0.00441478    -0.00405283
    126      1      Na          0.00195478    -0.00457101     0.00202265
    127      1      Na         -0.00308334    -0.00201293    -0.00264155
    128      1      Na          0.00399309    -0.00573211     0.00446354
 SUM OF ATOMIC FORCES           0.07807964     0.02850452     0.03195623     0.08905132

 Centre of mass motion (COM):                            x =        0.0000045363
                                                         y =        0.0000044009
                                                         z =        0.0000038878

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                                7
 TIME [fs]                    =                                         3.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736210785E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.17               276.05
 ENERGY DRIFT PER ATOM [K]    =         -0.112982403815E+01  -0.152262152094E+01
 POTENTIAL ENERGY[hartree]    =         -0.603756750988E+04  -0.603755740021E+04
 KINETIC ENERGY [hartree]     =          0.201448488893E+00   0.197736051122E+00
 TEMPERATURE [K]              =                     333.923              327.769
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310619243        0.0689380757
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638173444
  Total charge density g-space grids:           0.0638173444

     1 Broy./Diag. 0.10E+00    4.8     0.00627823     -6037.5679440585 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310619087        0.0689380913
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638173600
  Total charge density g-space grids:           0.0638173600

     2 Broy./Diag. 0.10E+00    7.1     0.00005542     -6037.5555389140  1.24E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310617791        0.0689382209
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174896
  Total charge density g-space grids:           0.0638174896

     3 Broy./Diag. 0.10E+00    7.8     0.00044444     -6037.5645705477 -9.03E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310617774        0.0689382226
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174913
  Total charge density g-space grids:           0.0638174913

     4 Broy./Diag. 0.10E+00    8.2     0.00008121     -6037.5685253717 -3.95E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310617815        0.0689382185
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174872
  Total charge density g-space grids:           0.0638174872

     5 Broy./Diag. 0.10E+00    8.8     0.00019123     -6037.5696489294 -1.12E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310617994        0.0689382006
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174693
  Total charge density g-space grids:           0.0638174693

     6 Broy./Diag. 0.10E+00    9.6     0.00005049     -6037.5697854747 -1.37E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618367        0.0689381633
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174320
  Total charge density g-space grids:           0.0638174320

     7 Broy./Diag. 0.10E+00   10.5     0.00011086     -6037.5689392681  8.46E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618328        0.0689381672
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174359
  Total charge density g-space grids:           0.0638174359

     8 Broy./Diag. 0.10E+00   11.6     0.00000854     -6037.5690304002 -9.11E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618109        0.0689381891
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174578
  Total charge density g-space grids:           0.0638174578

     9 Broy./Diag. 0.10E+00   12.9     0.00004204     -6037.5695338326 -5.03E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618114        0.0689381886
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174574
  Total charge density g-space grids:           0.0638174574

    10 Broy./Diag. 0.10E+00   14.3     0.00000183     -6037.5696784967 -1.45E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618165        0.0689381835
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174522
  Total charge density g-space grids:           0.0638174522

    11 Broy./Diag. 0.10E+00   14.4     0.00001270     -6037.5695676855  1.11E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618167        0.0689381833
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174521
  Total charge density g-space grids:           0.0638174521

    12 Broy./Diag. 0.10E+00   14.3     0.00000182     -6037.5695128141  5.49E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618167        0.0689381833
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174521
  Total charge density g-space grids:           0.0638174521

    13 Broy./Diag. 0.10E+00   14.3     0.00000501     -6037.5694966088  1.62E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618160        0.0689381840
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174527
  Total charge density g-space grids:           0.0638174527

    14 Broy./Diag. 0.10E+00   14.3     0.00000291     -6037.5694969022 -2.93E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618155        0.0689381845
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174533
  Total charge density g-space grids:           0.0638174533

    15 Broy./Diag. 0.10E+00   14.3     0.00000243     -6037.5695056163 -8.71E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618153        0.0689381847
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174534
  Total charge density g-space grids:           0.0638174534

    16 Broy./Diag. 0.10E+00   14.3     0.00000106     -6037.5695109836 -5.37E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618152        0.0689381848
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174535
  Total charge density g-space grids:           0.0638174535

    17 Broy./Diag. 0.10E+00   14.4     0.00000143     -6037.5695164027 -5.42E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618152        0.0689381848
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174535
  Total charge density g-space grids:           0.0638174535

    18 Broy./Diag. 0.10E+00   14.3     0.00000014     -6037.5695161302  2.72E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618155        0.0689381845
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174533
  Total charge density g-space grids:           0.0638174533

    19 Broy./Diag. 0.10E+00   14.3     0.00000057     -6037.5695102279  5.90E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618155        0.0689381845
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174533
  Total charge density g-space grids:           0.0638174533

    20 Broy./Diag. 0.10E+00   14.7     0.00000003     -6037.5695080690  2.16E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9310618155        0.0689381845
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174533
  Total charge density g-space grids:           0.0638174533

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.70684704653695
  Hartree energy:                                            3418.80482698043215
  Exchange-correlation energy:                               -901.42996972777132
  Electronic entropic energy:                                  -0.02046748167797
  Fermi energy:                                                 0.04228159083732

  Total energy:                                             -6037.56950806902478

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.998909                              0.001091
       2     Na       1          9.000543                             -0.000543
       3     Na       1          8.999094                              0.000906
       4     Na       1          9.000625                             -0.000625
       5     Na       1          8.997610                              0.002390
       6     Na       1          9.001006                             -0.001006
       7     Na       1          8.997074                              0.002926
       8     Na       1          9.000610                             -0.000610
       9     Na       1          9.001141                             -0.001141
      10     Na       1          8.998760                              0.001240
      11     Na       1          9.002400                             -0.002400
      12     Na       1          9.000052                             -0.000052
      13     Na       1          9.001600                             -0.001600
      14     Na       1          8.996958                              0.003042
      15     Na       1          9.000491                             -0.000491
      16     Na       1          8.999956                              0.000044
      17     Na       1          8.998409                              0.001591
      18     Na       1          9.001038                             -0.001038
      19     Na       1          8.999637                              0.000363
      20     Na       1          8.999818                              0.000182
      21     Na       1          9.000621                             -0.000621
      22     Na       1          8.998219                              0.001781
      23     Na       1          8.997745                              0.002255
      24     Na       1          9.001802                             -0.001802
      25     Na       1          8.999125                              0.000875
      26     Na       1          9.001327                             -0.001327
      27     Na       1          8.998591                              0.001409
      28     Na       1          9.000352                             -0.000352
      29     Na       1          8.999021                              0.000979
      30     Na       1          8.999555                              0.000445
      31     Na       1          8.998927                              0.001073
      32     Na       1          8.999850                              0.000150
      33     Na       1          8.999247                              0.000753
      34     Na       1          8.997545                              0.002455
      35     Na       1          8.998917                              0.001083
      36     Na       1          8.998888                              0.001112
      37     Na       1          9.000129                             -0.000129
      38     Na       1          8.998767                              0.001233
      39     Na       1          9.001804                             -0.001804
      40     Na       1          8.998397                              0.001603
      41     Na       1          8.999727                              0.000273
      42     Na       1          9.001487                             -0.001487
      43     Na       1          9.000895                             -0.000895
      44     Na       1          9.001042                             -0.001042
      45     Na       1          8.999911                              0.000089
      46     Na       1          9.000567                             -0.000567
      47     Na       1          8.999151                              0.000849
      48     Na       1          9.001914                             -0.001914
      49     Na       1          8.998197                              0.001803
      50     Na       1          8.999880                              0.000120
      51     Na       1          9.002130                             -0.002130
      52     Na       1          8.999558                              0.000442
      53     Na       1          9.000954                             -0.000954
      54     Na       1          8.999066                              0.000934
      55     Na       1          9.000655                             -0.000655
      56     Na       1          9.000675                             -0.000675
      57     Na       1          9.001897                             -0.001897
      58     Na       1          9.000264                             -0.000264
      59     Na       1          8.999444                              0.000556
      60     Na       1          9.000017                             -0.000017
      61     Na       1          9.000910                             -0.000910
      62     Na       1          8.999900                              0.000100
      63     Na       1          9.001755                             -0.001755
      64     Na       1          8.997521                              0.002479
      65     Na       1          9.000745                             -0.000745
      66     Na       1          8.999929                              0.000071
      67     Na       1          9.000053                             -0.000053
      68     Na       1          8.999729                              0.000271
      69     Na       1          8.999318                              0.000682
      70     Na       1          8.999509                              0.000491
      71     Na       1          9.002636                             -0.002636
      72     Na       1          8.998715                              0.001285
      73     Na       1          9.001712                             -0.001712
      74     Na       1          9.000296                             -0.000296
      75     Na       1          9.000145                             -0.000145
      76     Na       1          9.001374                             -0.001374
      77     Na       1          8.998350                              0.001650
      78     Na       1          9.001003                             -0.001003
      79     Na       1          9.000871                             -0.000871
      80     Na       1          9.001339                             -0.001339
      81     Na       1          8.999012                              0.000988
      82     Na       1          8.998019                              0.001981
      83     Na       1          8.999884                              0.000116
      84     Na       1          8.999727                              0.000273
      85     Na       1          8.998560                              0.001440
      86     Na       1          8.999595                              0.000405
      87     Na       1          8.999425                              0.000575
      88     Na       1          8.999670                              0.000330
      89     Na       1          8.998661                              0.001339
      90     Na       1          9.001385                             -0.001385
      91     Na       1          8.999578                              0.000422
      92     Na       1          9.001344                             -0.001344
      93     Na       1          8.999588                              0.000412
      94     Na       1          9.000574                             -0.000574
      95     Na       1          9.000480                             -0.000480
      96     Na       1          8.998215                              0.001785
      97     Na       1          9.001340                             -0.001340
      98     Na       1          8.999624                              0.000376
      99     Na       1          8.998023                              0.001977
     100     Na       1          9.000696                             -0.000696
     101     Na       1          8.999458                              0.000542
     102     Na       1          9.000861                             -0.000861
     103     Na       1          8.999296                              0.000704
     104     Na       1          8.999331                              0.000669
     105     Na       1          9.002147                             -0.002147
     106     Na       1          8.997677                              0.002323
     107     Na       1          9.000878                             -0.000878
     108     Na       1          9.000518                             -0.000518
     109     Na       1          8.999133                              0.000867
     110     Na       1          8.998559                              0.001441
     111     Na       1          9.002612                             -0.002612
     112     Na       1          9.000117                             -0.000117
     113     Na       1          8.998610                              0.001390
     114     Na       1          9.000674                             -0.000674
     115     Na       1          9.000351                             -0.000351
     116     Na       1          9.000470                             -0.000470
     117     Na       1          9.001574                             -0.001574
     118     Na       1          9.000435                             -0.000435
     119     Na       1          9.000418                             -0.000418
     120     Na       1          9.001031                             -0.001031
     121     Na       1          9.000506                             -0.000506
     122     Na       1          9.001002                             -0.001002
     123     Na       1          9.001068                             -0.001068
     124     Na       1          9.000870                             -0.000870
     125     Na       1          9.001151                             -0.001151
     126     Na       1          8.998990                              0.001010
     127     Na       1          9.001820                             -0.001820
     128     Na       1          8.999245                              0.000755
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.004                        -0.004
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.004                        -0.004
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.004                        -0.004
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.003                        -0.003
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.004                        -0.004
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.004                        -0.004
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.004                        -0.004
     23       Na     1       9.000          9.004                        -0.004
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.004                        -0.004
     35       Na     1       9.000          9.004                        -0.004
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.003                        -0.003
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.003                        -0.003
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.002                        -0.002
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.003                        -0.003
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.004                        -0.004
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.003                        -0.003
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.004                        -0.004
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.003                        -0.003
     81       Na     1       9.000          9.004                        -0.004
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.004                        -0.004
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.004                        -0.004
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.004                        -0.004
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.003                        -0.003
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.003                        -0.003
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.003                        -0.003
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.444
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9310618154        0.0689381846
  Core density on regular grids:             1151.9948792687       -0.0051207313
  Total charge density on r-space grids:        0.0638174534
  Total charge density g-space grids:           0.0638174534


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.569510362722212


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00064964    -0.00275919    -0.00440857
      2      1      Na          0.00377135    -0.00455847    -0.00438338
      3      1      Na         -0.00401057    -0.00336195    -0.00257874
      4      1      Na         -0.00073084    -0.00147988     0.00266420
      5      1      Na          0.00004871    -0.00332903     0.00418828
      6      1      Na          0.00311698    -0.00334319     0.00082808
      7      1      Na          0.00528371    -0.00372975     0.00254439
      8      1      Na         -0.00094025    -0.00213696    -0.00371753
      9      1      Na         -0.00197278     0.00228778    -0.00245557
     10      1      Na         -0.00480140    -0.00093924    -0.00390274
     11      1      Na         -0.00398110     0.00027281    -0.00344082
     12      1      Na          0.00310074    -0.00451276     0.00139862
     13      1      Na          0.00549279     0.00411074    -0.00211204
     14      1      Na         -0.00347047    -0.00520747     0.00224096
     15      1      Na         -0.00505444    -0.00013458     0.00496204
     16      1      Na         -0.00058877     0.00329156     0.00356638
     17      1      Na         -0.00486231    -0.00155685     0.00211894
     18      1      Na         -0.00471267     0.00370147     0.00397573
     19      1      Na          0.00380056     0.00520681    -0.00534837
     20      1      Na         -0.00358239     0.00227806     0.00358757
     21      1      Na          0.00375408     0.00524565    -0.00092611
     22      1      Na         -0.00243237     0.00503584    -0.00475563
     23      1      Na          0.00121970     0.00483028    -0.00432259
     24      1      Na          0.00257053    -0.00577270     0.00454144
     25      1      Na         -0.00218664     0.00257498    -0.00334369
     26      1      Na          0.00085915     0.00172336     0.00124759
     27      1      Na          0.00363799    -0.00124230     0.00361167
     28      1      Na          0.00417971     0.00491298     0.00522267
     29      1      Na         -0.00026906     0.00549194     0.00340913
     30      1      Na         -0.00205179     0.00492557    -0.00490981
     31      1      Na         -0.00483315     0.00114631     0.00218796
     32      1      Na         -0.00339452     0.00311056     0.00174479
     33      1      Na         -0.00077899     0.00168443     0.00167535
     34      1      Na          0.00406682    -0.00286429    -0.00330963
     35      1      Na         -0.00021803     0.00299499    -0.00327667
     36      1      Na         -0.00199054    -0.00224919     0.00443662
     37      1      Na         -0.00026771     0.00265636    -0.00405881
     38      1      Na         -0.00424446    -0.00012411     0.00322920
     39      1      Na          0.00552037    -0.00499363     0.00547902
     40      1      Na         -0.00134291     0.00554084     0.00447968
     41      1      Na          0.00461378     0.00462671    -0.00050950
     42      1      Na         -0.00411516    -0.00241317    -0.00395667
     43      1      Na         -0.00382137    -0.00442768    -0.00428512
     44      1      Na          0.00452072    -0.00391538     0.00581734
     45      1      Na         -0.00057597    -0.00086388     0.00522112
     46      1      Na         -0.00509977    -0.00423257    -0.00294966
     47      1      Na          0.00335820     0.00415518     0.00037640
     48      1      Na          0.00370350     0.00088099     0.00475399
     49      1      Na         -0.00111884    -0.00520749    -0.00427647
     50      1      Na          0.00328778    -0.00435328     0.00418826
     51      1      Na          0.00363795     0.00554686     0.00577467
     52      1      Na          0.00165254    -0.00245828     0.00165439
     53      1      Na          0.00336203    -0.00114856     0.00221946
     54      1      Na          0.00520286     0.00487317     0.00434599
     55      1      Na         -0.00099085    -0.00478323    -0.00077803
     56      1      Na         -0.00320590    -0.00310341     0.00552737
     57      1      Na          0.00171406     0.00560213    -0.00383538
     58      1      Na         -0.00007126    -0.00430719     0.00129496
     59      1      Na          0.00484611     0.00525170     0.00135141
     60      1      Na          0.00418277    -0.00489041    -0.00477508
     61      1      Na         -0.00382069     0.00270319     0.00204733
     62      1      Na          0.00368397    -0.00274045     0.00448756
     63      1      Na         -0.00551136     0.00437663    -0.00509895
     64      1      Na          0.00222622    -0.00325749     0.00249228
     65      1      Na         -0.00282786     0.00232762    -0.00128234
     66      1      Na          0.00454721    -0.00320117     0.00144089
     67      1      Na         -0.00325837     0.00295687     0.00154430
     68      1      Na          0.00118541     0.00264497     0.00053529
     69      1      Na          0.00372636     0.00470144     0.00459118
     70      1      Na          0.00204205     0.00389872     0.00115938
     71      1      Na          0.00277586     0.00246312    -0.00151573
     72      1      Na          0.00554879    -0.00306507    -0.00448307
     73      1      Na          0.00303043    -0.00054248     0.00320907
     74      1      Na         -0.00378593     0.00086389    -0.00299726
     75      1      Na         -0.00317732    -0.00388234    -0.00414684
     76      1      Na         -0.00353442    -0.00034990    -0.00430976
     77      1      Na         -0.00251340    -0.00124676    -0.00039561
     78      1      Na         -0.00422700     0.00467386    -0.00151643
     79      1      Na          0.00398597    -0.00495281    -0.00245793
     80      1      Na          0.00436410    -0.00079166    -0.00429547
     81      1      Na         -0.00380810     0.00255695    -0.00018680
     82      1      Na          0.00002549     0.00354082    -0.00259811
     83      1      Na         -0.00585162    -0.00044145     0.00560259
     84      1      Na         -0.00397328     0.00132968     0.00250092
     85      1      Na         -0.00256447    -0.00456632    -0.00416413
     86      1      Na         -0.00484963     0.00350628     0.00211095
     87      1      Na          0.00580687     0.00050569     0.00566616
     88      1      Na          0.00239985    -0.00355452     0.00301108
     89      1      Na          0.00012964     0.00145083    -0.00208278
     90      1      Na         -0.00545731     0.00323763    -0.00493422
     91      1      Na         -0.00368117     0.00488353    -0.00232762
     92      1      Na          0.00343734     0.00454216     0.00501244
     93      1      Na         -0.00460779     0.00489181     0.00026432
     94      1      Na         -0.00496418     0.00287420    -0.00302689
     95      1      Na         -0.00248695     0.00415330     0.00124662
     96      1      Na          0.00415965     0.00429687    -0.00589032
     97      1      Na          0.00263689     0.00367320    -0.00105411
     98      1      Na          0.00374266     0.00281028    -0.00289881
     99      1      Na          0.00566619     0.00365075     0.00568454
    100      1      Na          0.00485663    -0.00300153     0.00475755
    101      1      Na         -0.00236698    -0.00287900    -0.00428990
    102      1      Na          0.00189714    -0.00341540    -0.00465609
    103      1      Na          0.00427119    -0.00223281    -0.00483246
    104      1      Na          0.00415032    -0.00475674     0.00524211
    105      1      Na         -0.00310978     0.00248464     0.00529254
    106      1      Na         -0.00079130     0.00337058     0.00082479
    107      1      Na          0.00201884     0.00056212     0.00101547
    108      1      Na         -0.00117031     0.00212269    -0.00521994
    109      1      Na          0.00598938     0.00538900     0.00305186
    110      1      Na          0.00145869    -0.00411790     0.00165002
    111      1      Na          0.00194048    -0.00166277    -0.00412214
    112      1      Na          0.00084898     0.00117560     0.00233182
    113      1      Na          0.00248676    -0.00362738    -0.00518998
    114      1      Na          0.00399431    -0.00569648     0.00231331
    115      1      Na          0.00075913     0.00190409     0.00082579
    116      1      Na          0.00269868     0.00529547    -0.00149586
    117      1      Na          0.00523137    -0.00243681    -0.00473744
    118      1      Na          0.00295662     0.00244460     0.00424576
    119      1      Na          0.00513957     0.00307895    -0.00078297
    120      1      Na          0.00074321    -0.00313380     0.00366299
    121      1      Na          0.00382157    -0.00451720     0.00366735
    122      1      Na          0.00543509    -0.00318491     0.00404555
    123      1      Na          0.00487001    -0.00304999    -0.00511109
    124      1      Na          0.00346619    -0.00057532    -0.00334293
    125      1      Na         -0.00317016     0.00424456    -0.00375663
    126      1      Na          0.00149095    -0.00432566     0.00153925
    127      1      Na         -0.00266922    -0.00143558    -0.00216526
    128      1      Na          0.00379547    -0.00557464     0.00429828
 SUM OF ATOMIC FORCES           0.06470076     0.02693026     0.01925459     0.07267851

 Centre of mass motion (COM):                            x =        0.0000047041
                                                         y =        0.0000044046
                                                         z =        0.0000038954

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                                8
 TIME [fs]                    =                                         4.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736189790E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      249.89               272.78
 ENERGY DRIFT PER ATOM [K]    =         -0.611880203296E+00  -0.140877885623E+01
 POTENTIAL ENERGY[hartree]    =         -0.603756951036E+04  -0.603755891398E+04
 KINETIC ENERGY [hartree]     =          0.194360579218E+00   0.197314117134E+00
 TEMPERATURE [K]              =                     322.174              327.070
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322628730        0.0677371270
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626171425
  Total charge density g-space grids:           0.0626171425

     1 Broy./Diag. 0.10E+00    4.8     0.00613545     -6037.5696424815 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322628510        0.0677371490
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626171644
  Total charge density g-space grids:           0.0626171644

     2 Broy./Diag. 0.10E+00    6.9     0.00004518     -6037.5580435778  1.16E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626540        0.0677373460
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173614
  Total charge density g-space grids:           0.0626173615

     3 Broy./Diag. 0.10E+00    7.7     0.00038828     -6037.5671157674 -9.07E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626530        0.0677373470
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173625
  Total charge density g-space grids:           0.0626173625

     4 Broy./Diag. 0.10E+00    8.2     0.00005892     -6037.5708222846 -3.71E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626618        0.0677373382
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173537
  Total charge density g-space grids:           0.0626173537

     5 Broy./Diag. 0.10E+00    8.8     0.00017852     -6037.5713840789 -5.62E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626858        0.0677373142
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173296
  Total charge density g-space grids:           0.0626173296

     6 Broy./Diag. 0.10E+00    9.6     0.00006024     -6037.5712771804  1.07E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322627182        0.0677372818
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626172972
  Total charge density g-space grids:           0.0626172972

     7 Broy./Diag. 0.10E+00   10.5     0.00008885     -6037.5706418317  6.35E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322627133        0.0677372867
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173022
  Total charge density g-space grids:           0.0626173022

     8 Broy./Diag. 0.10E+00   11.5     0.00001142     -6037.5707489850 -1.07E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626923        0.0677373077
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173232
  Total charge density g-space grids:           0.0626173232

     9 Broy./Diag. 0.10E+00   12.9     0.00004226     -6037.5712046662 -4.56E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626928        0.0677373072
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173227
  Total charge density g-space grids:           0.0626173227

    10 Broy./Diag. 0.10E+00   14.3     0.00000192     -6037.5713334627 -1.29E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626977        0.0677373023
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173178
  Total charge density g-space grids:           0.0626173178

    11 Broy./Diag. 0.10E+00   14.2     0.00001250     -6037.5712333428  1.00E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626978        0.0677373022
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173177
  Total charge density g-space grids:           0.0626173177

    12 Broy./Diag. 0.10E+00   14.3     0.00000155     -6037.5711855407  4.78E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626979        0.0677373021
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173176
  Total charge density g-space grids:           0.0626173176

    13 Broy./Diag. 0.10E+00   14.2     0.00000489     -6037.5711704499  1.51E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626974        0.0677373026
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173181
  Total charge density g-space grids:           0.0626173181

    14 Broy./Diag. 0.10E+00   14.3     0.00000255     -6037.5711693225  1.13E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626969        0.0677373031
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173185
  Total charge density g-space grids:           0.0626173185

    15 Broy./Diag. 0.10E+00   14.2     0.00000229     -6037.5711767031 -7.38E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626968        0.0677373032
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173187
  Total charge density g-space grids:           0.0626173187

    16 Broy./Diag. 0.10E+00   14.3     0.00000117     -6037.5711822813 -5.58E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626966        0.0677373034
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173189
  Total charge density g-space grids:           0.0626173189

    17 Broy./Diag. 0.10E+00   14.3     0.00000139     -6037.5711877150 -5.43E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626966        0.0677373034
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173189
  Total charge density g-space grids:           0.0626173189

    18 Broy./Diag. 0.10E+00   14.3     0.00000015     -6037.5711873363  3.79E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626968        0.0677373032
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173186
  Total charge density g-space grids:           0.0626173186

    19 Broy./Diag. 0.10E+00   14.2     0.00000058     -6037.5711814836  5.85E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626968        0.0677373032
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173187
  Total charge density g-space grids:           0.0626173187

    20 Broy./Diag. 0.10E+00   14.2     0.00000004     -6037.5711793591  2.12E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9322626968        0.0677373032
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173187
  Total charge density g-space grids:           0.0626173187

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.70801265330283
  Hartree energy:                                            3418.80307987921378
  Exchange-correlation energy:                               -901.43108019163765
  Electronic entropic energy:                                  -0.02044681344264
  Fermi energy:                                                 0.04227991468378

  Total energy:                                             -6037.57117935911720

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.998778                              0.001222
       2     Na       1          9.000567                             -0.000567
       3     Na       1          8.999017                              0.000983
       4     Na       1          9.000761                             -0.000761
       5     Na       1          8.997355                              0.002645
       6     Na       1          9.001119                             -0.001119
       7     Na       1          8.996724                              0.003276
       8     Na       1          9.000719                             -0.000719
       9     Na       1          9.001296                             -0.001296
      10     Na       1          8.998635                              0.001365
      11     Na       1          9.002697                             -0.002697
      12     Na       1          9.000037                             -0.000037
      13     Na       1          9.001781                             -0.001781
      14     Na       1          8.996536                              0.003464
      15     Na       1          9.000591                             -0.000591
      16     Na       1          8.999988                              0.000012
      17     Na       1          8.998219                              0.001781
      18     Na       1          9.001133                             -0.001133
      19     Na       1          8.999569                              0.000431
      20     Na       1          8.999765                              0.000235
      21     Na       1          9.000789                             -0.000789
      22     Na       1          8.997959                              0.002041
      23     Na       1          8.997499                              0.002501
      24     Na       1          9.002105                             -0.002105
      25     Na       1          8.999046                              0.000954
      26     Na       1          9.001456                             -0.001456
      27     Na       1          8.998431                              0.001569
      28     Na       1          9.000360                             -0.000360
      29     Na       1          8.998877                              0.001123
      30     Na       1          8.999521                              0.000479
      31     Na       1          8.998830                              0.001170
      32     Na       1          8.999803                              0.000197
      33     Na       1          8.999185                              0.000815
      34     Na       1          8.997167                              0.002833
      35     Na       1          8.998801                              0.001199
      36     Na       1          8.998735                              0.001265
      37     Na       1          9.000152                             -0.000152
      38     Na       1          8.998608                              0.001392
      39     Na       1          9.001953                             -0.001953
      40     Na       1          8.998241                              0.001759
      41     Na       1          8.999655                              0.000345
      42     Na       1          9.001598                             -0.001598
      43     Na       1          9.000996                             -0.000996
      44     Na       1          9.001141                             -0.001141
      45     Na       1          8.999910                              0.000090
      46     Na       1          9.000595                             -0.000595
      47     Na       1          8.999059                              0.000941
      48     Na       1          9.002132                             -0.002132
      49     Na       1          8.997990                              0.002010
      50     Na       1          8.999782                              0.000218
      51     Na       1          9.002401                             -0.002401
      52     Na       1          8.999500                              0.000500
      53     Na       1          9.001131                             -0.001131
      54     Na       1          8.998941                              0.001059
      55     Na       1          9.000770                             -0.000770
      56     Na       1          9.000768                             -0.000768
      57     Na       1          9.002180                             -0.002180
      58     Na       1          9.000269                             -0.000269
      59     Na       1          8.999402                              0.000598
      60     Na       1          9.000021                             -0.000021
      61     Na       1          9.001029                             -0.001029
      62     Na       1          8.999859                              0.000141
      63     Na       1          9.001920                             -0.001920
      64     Na       1          8.997237                              0.002763
      65     Na       1          9.000892                             -0.000892
      66     Na       1          8.999891                              0.000109
      67     Na       1          9.000096                             -0.000096
      68     Na       1          8.999731                              0.000269
      69     Na       1          8.999203                              0.000797
      70     Na       1          8.999502                              0.000498
      71     Na       1          9.003022                             -0.003022
      72     Na       1          8.998515                              0.001485
      73     Na       1          9.001958                             -0.001958
      74     Na       1          9.000289                             -0.000289
      75     Na       1          9.000141                             -0.000141
      76     Na       1          9.001573                             -0.001573
      77     Na       1          8.998185                              0.001815
      78     Na       1          9.001133                             -0.001133
      79     Na       1          9.000953                             -0.000953
      80     Na       1          9.001521                             -0.001521
      81     Na       1          8.998921                              0.001079
      82     Na       1          8.997729                              0.002271
      83     Na       1          8.999838                              0.000162
      84     Na       1          8.999715                              0.000285
      85     Na       1          8.998304                              0.001696
      86     Na       1          8.999554                              0.000446
      87     Na       1          8.999372                              0.000628
      88     Na       1          8.999635                              0.000365
      89     Na       1          8.998507                              0.001493
      90     Na       1          9.001513                             -0.001513
      91     Na       1          8.999508                              0.000492
      92     Na       1          9.001507                             -0.001507
      93     Na       1          8.999533                              0.000467
      94     Na       1          9.000631                             -0.000631
      95     Na       1          9.000540                             -0.000540
      96     Na       1          8.997998                              0.002002
      97     Na       1          9.001557                             -0.001557
      98     Na       1          8.999565                              0.000435
      99     Na       1          8.997781                              0.002219
     100     Na       1          9.000742                             -0.000742
     101     Na       1          8.999388                              0.000612
     102     Na       1          9.000953                             -0.000953
     103     Na       1          8.999178                              0.000822
     104     Na       1          8.999260                              0.000740
     105     Na       1          9.002473                             -0.002473
     106     Na       1          8.997348                              0.002652
     107     Na       1          9.001019                             -0.001019
     108     Na       1          9.000555                             -0.000555
     109     Na       1          8.998990                              0.001010
     110     Na       1          8.998384                              0.001616
     111     Na       1          9.002892                             -0.002892
     112     Na       1          9.000153                             -0.000153
     113     Na       1          8.998483                              0.001517
     114     Na       1          9.000754                             -0.000754
     115     Na       1          9.000519                             -0.000519
     116     Na       1          9.000554                             -0.000554
     117     Na       1          9.001711                             -0.001711
     118     Na       1          9.000486                             -0.000486
     119     Na       1          9.000478                             -0.000478
     120     Na       1          9.001167                             -0.001167
     121     Na       1          9.000527                             -0.000527
     122     Na       1          9.001080                             -0.001080
     123     Na       1          9.001185                             -0.001185
     124     Na       1          9.001007                             -0.001007
     125     Na       1          9.001256                             -0.001256
     126     Na       1          8.998876                              0.001124
     127     Na       1          9.002055                             -0.002055
     128     Na       1          8.999123                              0.000877
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.004                        -0.004
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.004                        -0.004
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.004                        -0.004
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.003                        -0.003
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.004                        -0.004
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.004                        -0.004
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.004                        -0.004
     23       Na     1       9.000          9.004                        -0.004
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.004                        -0.004
     35       Na     1       9.000          9.004                        -0.004
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.003                        -0.003
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.003                        -0.003
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.002                        -0.002
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.003                        -0.003
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.004                        -0.004
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.004                        -0.004
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.002                        -0.002
     81       Na     1       9.000          9.005                        -0.005
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.004                        -0.004
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.004                        -0.004
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.004                        -0.004
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.003                        -0.003
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.003                        -0.003
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.003                        -0.003
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.446
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9322626968        0.0677373032
  Core density on regular grids:             1151.9948800155       -0.0051199845
  Total charge density on r-space grids:        0.0626173187
  Total charge density g-space grids:           0.0626173187


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.571181658790010


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00003578    -0.00238362    -0.00423491
      2      1      Na          0.00354003    -0.00435803    -0.00417710
      3      1      Na         -0.00376219    -0.00305922    -0.00217863
      4      1      Na         -0.00142522    -0.00098984     0.00238989
      5      1      Na         -0.00061017    -0.00304933     0.00403933
      6      1      Na          0.00281784    -0.00305177     0.00028174
      7      1      Na          0.00515565    -0.00346192     0.00219212
      8      1      Na         -0.00036667    -0.00168456    -0.00344492
      9      1      Na         -0.00154013     0.00190630    -0.00206985
     10      1      Na         -0.00468171    -0.00168023    -0.00366864
     11      1      Na         -0.00376680    -0.00036345    -0.00315454
     12      1      Na          0.00278252    -0.00430576     0.00088488
     13      1      Na          0.00538035     0.00388943    -0.00162582
     14      1      Na         -0.00316111    -0.00505840     0.00184032
     15      1      Na         -0.00495233    -0.00083856     0.00488519
     16      1      Na         -0.00130003     0.00304751     0.00338365
     17      1      Na         -0.00473028    -0.00101326     0.00166934
     18      1      Na         -0.00452613     0.00348241     0.00374776
     19      1      Na          0.00354885     0.00508949    -0.00518722
     20      1      Na         -0.00330543     0.00190105     0.00333703
     21      1      Na          0.00350542     0.00522533    -0.00166092
     22      1      Na         -0.00200644     0.00492470    -0.00454414
     23      1      Na          0.00064200     0.00470087    -0.00407342
     24      1      Na          0.00361117    -0.00581463     0.00439880
     25      1      Na         -0.00176305     0.00222069    -0.00305130
     26      1      Na          0.00033422     0.00134430     0.00076765
     27      1      Na          0.00337333    -0.00064281     0.00335939
     28      1      Na          0.00395525     0.00481003     0.00510312
     29      1      Na          0.00041447     0.00548283     0.00315311
     30      1      Na         -0.00156814     0.00482550    -0.00471698
     31      1      Na         -0.00470519     0.00062572     0.00179778
     32      1      Na         -0.00310429     0.00283177     0.00132398
     33      1      Na         -0.00145552     0.00125613     0.00123093
     34      1      Na          0.00385741    -0.00250543    -0.00299474
     35      1      Na         -0.00087081     0.00268801    -0.00297534
     36      1      Na         -0.00150838    -0.00180815     0.00427645
     37      1      Na          0.00040071     0.00229423    -0.00382094
     38      1      Na         -0.00404747    -0.00079973     0.00296863
     39      1      Na          0.00540102    -0.00482069     0.00539629
     40      1      Na         -0.00073806     0.00547296     0.00433383
     41      1      Na          0.00445955     0.00447064     0.00015673
     42      1      Na         -0.00385775    -0.00198323    -0.00370570
     43      1      Na         -0.00355617    -0.00421693    -0.00404770
     44      1      Na          0.00435268    -0.00364909     0.00574519
     45      1      Na          0.00006430    -0.00026165     0.00521253
     46      1      Na         -0.00491820    -0.00398379    -0.00257027
     47      1      Na          0.00310309     0.00399235     0.00113557
     48      1      Na          0.00346977     0.00029531     0.00466248
     49      1      Na         -0.00050221    -0.00506144    -0.00405393
     50      1      Na          0.00301742    -0.00410132     0.00396743
     51      1      Na          0.00338206     0.00545566     0.00568989
     52      1      Na          0.00119329    -0.00204628     0.00121297
     53      1      Na          0.00314973    -0.00187778     0.00186680
     54      1      Na          0.00508484     0.00474584     0.00416909
     55      1      Na         -0.00040409    -0.00465706    -0.00013571
     56      1      Na         -0.00286196    -0.00272761     0.00546959
     57      1      Na          0.00121414     0.00556756    -0.00357052
     58      1      Na         -0.00072028    -0.00411151     0.00077522
     59      1      Na          0.00471301     0.00518348     0.00079550
     60      1      Na          0.00397424    -0.00464936    -0.00455824
     61      1      Na         -0.00356683     0.00237853     0.00163222
     62      1      Na          0.00344083    -0.00232718     0.00432152
     63      1      Na         -0.00534924     0.00419173    -0.00487752
     64      1      Na          0.00183011    -0.00290476     0.00214766
     65      1      Na         -0.00246591     0.00193572    -0.00076203
     66      1      Na          0.00441111    -0.00287716     0.00092220
     67      1      Na         -0.00293402     0.00262218     0.00105725
     68      1      Na          0.00071008     0.00233669    -0.00002609
     69      1      Na          0.00350633     0.00452307     0.00443172
     70      1      Na          0.00165589     0.00374068     0.00196704
     71      1      Na          0.00250978     0.00211933    -0.00225020
     72      1      Na          0.00547164    -0.00272328    -0.00422197
     73      1      Na          0.00274785     0.00007739     0.00292011
     74      1      Na         -0.00351809     0.00030558    -0.00266098
     75      1      Na         -0.00283374    -0.00362011    -0.00390462
     76      1      Na         -0.00322893     0.00031720    -0.00409928
     77      1      Na         -0.00216357    -0.00073113    -0.00102828
     78      1      Na         -0.00397070     0.00451706    -0.00093943
     79      1      Na          0.00376680    -0.00478187    -0.00200931
     80      1      Na          0.00422956    -0.00150905    -0.00406758
     81      1      Na         -0.00357010     0.00221713    -0.00087773
     82      1      Na          0.00071904     0.00334345    -0.00221766
     83      1      Na         -0.00582591     0.00030977     0.00556924
     84      1      Na         -0.00370327     0.00084322     0.00214010
     85      1      Na         -0.00214644    -0.00433194    -0.00389953
     86      1      Na         -0.00466259     0.00325278     0.00169719
     87      1      Na          0.00581281    -0.00016809     0.00567134
     88      1      Na          0.00203903    -0.00324879     0.00271341
     89      1      Na         -0.00045605     0.00102017    -0.00169776
     90      1      Na         -0.00529792     0.00298685    -0.00475804
     91      1      Na         -0.00338142     0.00475457    -0.00188799
     92      1      Na          0.00318634     0.00441314     0.00487756
     93      1      Na         -0.00442314     0.00481211     0.00102577
     94      1      Na         -0.00477758     0.00256817    -0.00264807
     95      1      Na         -0.00207430     0.00400293     0.00075332
     96      1      Na          0.00397508     0.00413757    -0.00578475
     97      1      Na          0.00231733     0.00342825    -0.00049841
     98      1      Na          0.00353402     0.00246868    -0.00254336
     99      1      Na          0.00560935     0.00338478     0.00559606
    100      1      Na          0.00474053    -0.00266478     0.00461302
    101      1      Na         -0.00190618    -0.00251823    -0.00404613
    102      1      Na          0.00147263    -0.00310715    -0.00445037
    103      1      Na          0.00409397    -0.00179444    -0.00462208
    104      1      Na          0.00399939    -0.00457620     0.00515201
    105      1      Na         -0.00413817     0.00213106     0.00533997
    106      1      Na         -0.00016694     0.00314929     0.00027035
    107      1      Na          0.00168488     0.00125027     0.00051508
    108      1      Na         -0.00054213     0.00169648    -0.00511378
    109      1      Na          0.00597235     0.00528901     0.00275118
    110      1      Na          0.00100336    -0.00389951     0.00120183
    111      1      Na          0.00152458    -0.00115276    -0.00387529
    112      1      Na          0.00035531     0.00069481     0.00202079
    113      1      Na          0.00348593    -0.00329874    -0.00516315
    114      1      Na          0.00380522    -0.00559411     0.00190206
    115      1      Na          0.00152442     0.00155258     0.00157151
    116      1      Na          0.00237837     0.00524521    -0.00093463
    117      1      Na          0.00513717    -0.00200813    -0.00452071
    118      1      Na          0.00267333     0.00208463     0.00407909
    119      1      Na          0.00509009     0.00278366    -0.00012292
    120      1      Na          0.00019729    -0.00279524     0.00346186
    121      1      Na          0.00361163    -0.00428285     0.00340954
    122      1      Na          0.00536787    -0.00282382     0.00382492
    123      1      Na          0.00475215    -0.00267980    -0.00493605
    124      1      Na          0.00326818    -0.00123576    -0.00305780
    125      1      Na         -0.00280955     0.00407943    -0.00346423
    126      1      Na          0.00103532    -0.00409776     0.00106947
    127      1      Na         -0.00227092    -0.00088571    -0.00170454
    128      1      Na          0.00359998    -0.00541908     0.00413305
 SUM OF ATOMIC FORCES           0.06328122     0.02562138     0.01848586     0.07072973

 Centre of mass motion (COM):                            x =        0.0000049603
                                                         y =        0.0000045140
                                                         z =        0.0000039752

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                                9
 TIME [fs]                    =                                         4.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736179869E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.71               270.10
 ENERGY DRIFT PER ATOM [K]    =         -0.367129579045E+00  -0.129304004765E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757118166E+04  -0.603756027706E+04
 KINETIC ENERGY [hartree]     =          0.196814452551E+00   0.197258598847E+00
 TEMPERATURE [K]              =                     326.242              326.978
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332925972        0.0667074028
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615857036
  Total charge density g-space grids:           0.0615857036

     1 Broy./Diag. 0.10E+00    4.8     0.00625546     -6037.5707671359 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332925593        0.0667074407
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615857415
  Total charge density g-space grids:           0.0615857415

     2 Broy./Diag. 0.10E+00    6.9     0.00005108     -6037.5577739893  1.30E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922324        0.0667077676
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860685
  Total charge density g-space grids:           0.0615860685

     3 Broy./Diag. 0.10E+00    7.8     0.00042156     -6037.5672004899 -9.43E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922207        0.0667077793
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860802
  Total charge density g-space grids:           0.0615860802

     4 Broy./Diag. 0.10E+00    8.2     0.00007233     -6037.5712926502 -4.09E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922094        0.0667077906
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860914
  Total charge density g-space grids:           0.0615860914

     5 Broy./Diag. 0.10E+00    8.9     0.00018218     -6037.5723050102 -1.01E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922378        0.0667077622
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860631
  Total charge density g-space grids:           0.0615860631

     6 Broy./Diag. 0.10E+00    9.6     0.00005494     -6037.5724191700 -1.14E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922913        0.0667077087
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860096
  Total charge density g-space grids:           0.0615860096

     7 Broy./Diag. 0.10E+00   10.5     0.00011133     -6037.5716579522  7.61E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922862        0.0667077138
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860147
  Total charge density g-space grids:           0.0615860147

     8 Broy./Diag. 0.10E+00   11.6     0.00001007     -6037.5718282924 -1.70E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922592        0.0667077408
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860417
  Total charge density g-space grids:           0.0615860417

     9 Broy./Diag. 0.10E+00   12.9     0.00004428     -6037.5723508824 -5.23E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922596        0.0667077404
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860413
  Total charge density g-space grids:           0.0615860413

    10 Broy./Diag. 0.10E+00   14.2     0.00000195     -6037.5725150996 -1.64E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922648        0.0667077352
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860360
  Total charge density g-space grids:           0.0615860360

    11 Broy./Diag. 0.10E+00   14.3     0.00001240     -6037.5724078687  1.07E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922652        0.0667077348
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860357
  Total charge density g-space grids:           0.0615860357

    12 Broy./Diag. 0.10E+00   14.3     0.00000204     -6037.5723509106  5.70E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922657        0.0667077343
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860352
  Total charge density g-space grids:           0.0615860352

    13 Broy./Diag. 0.10E+00   14.2     0.00000486     -6037.5723296758  2.12E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922651        0.0667077349
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860358
  Total charge density g-space grids:           0.0615860358

    14 Broy./Diag. 0.10E+00   14.3     0.00000329     -6037.5723262630  3.41E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922646        0.0667077354
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860363
  Total charge density g-space grids:           0.0615860363

    15 Broy./Diag. 0.10E+00   14.2     0.00000261     -6037.5723328062 -6.54E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922643        0.0667077357
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860365
  Total charge density g-space grids:           0.0615860365

    16 Broy./Diag. 0.10E+00   14.3     0.00000104     -6037.5723372381 -4.43E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922640        0.0667077360
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860368
  Total charge density g-space grids:           0.0615860368

    17 Broy./Diag. 0.10E+00   14.2     0.00000148     -6037.5723430892 -5.85E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922641        0.0667077359
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860368
  Total charge density g-space grids:           0.0615860368

    18 Broy./Diag. 0.10E+00   14.3     0.00000013     -6037.5723426873  4.02E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922644        0.0667077356
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860365
  Total charge density g-space grids:           0.0615860365

    19 Broy./Diag. 0.10E+00   14.2     0.00000059     -6037.5723364353  6.25E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922643        0.0667077357
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860365
  Total charge density g-space grids:           0.0615860365

    20 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5723340969  2.34E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9332922643        0.0667077357
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860365
  Total charge density g-space grids:           0.0615860365

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.70996863728215
  Hartree energy:                                            3418.80104142731034
  Exchange-correlation energy:                               -901.43217574327616
  Electronic entropic energy:                                  -0.02042353167530
  Fermi energy:                                                 0.04227814313878

  Total energy:                                             -6037.57233409690161

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.998657                              0.001343
       2     Na       1          9.000594                             -0.000594
       3     Na       1          8.998823                              0.001177
       4     Na       1          9.000870                             -0.000870
       5     Na       1          8.997075                              0.002925
       6     Na       1          9.001212                             -0.001212
       7     Na       1          8.996389                              0.003611
       8     Na       1          9.000834                             -0.000834
       9     Na       1          9.001475                             -0.001475
      10     Na       1          8.998538                              0.001462
      11     Na       1          9.002996                             -0.002996
      12     Na       1          9.000035                             -0.000035
      13     Na       1          9.001986                             -0.001986
      14     Na       1          8.996043                              0.003957
      15     Na       1          9.000692                             -0.000692
      16     Na       1          8.999985                              0.000015
      17     Na       1          8.998086                              0.001914
      18     Na       1          9.001223                             -0.001223
      19     Na       1          8.999417                              0.000583
      20     Na       1          8.999675                              0.000325
      21     Na       1          9.000996                             -0.000996
      22     Na       1          8.997730                              0.002270
      23     Na       1          8.997247                              0.002753
      24     Na       1          9.002398                             -0.002398
      25     Na       1          8.998966                              0.001034
      26     Na       1          9.001691                             -0.001691
      27     Na       1          8.998242                              0.001758
      28     Na       1          9.000397                             -0.000397
      29     Na       1          8.998715                              0.001285
      30     Na       1          8.999504                              0.000496
      31     Na       1          8.998705                              0.001295
      32     Na       1          8.999776                              0.000224
      33     Na       1          8.999130                              0.000870
      34     Na       1          8.996855                              0.003145
      35     Na       1          8.998593                              0.001407
      36     Na       1          8.998576                              0.001424
      37     Na       1          9.000183                             -0.000183
      38     Na       1          8.998432                              0.001568
      39     Na       1          9.002114                             -0.002114
      40     Na       1          8.998043                              0.001957
      41     Na       1          8.999553                              0.000447
      42     Na       1          9.001743                             -0.001743
      43     Na       1          9.001111                             -0.001111
      44     Na       1          9.001197                             -0.001197
      45     Na       1          8.999939                              0.000061
      46     Na       1          9.000601                             -0.000601
      47     Na       1          8.998980                              0.001020
      48     Na       1          9.002324                             -0.002324
      49     Na       1          8.997764                              0.002236
      50     Na       1          8.999688                              0.000312
      51     Na       1          9.002678                             -0.002678
      52     Na       1          8.999414                              0.000586
      53     Na       1          9.001324                             -0.001324
      54     Na       1          8.998759                              0.001241
      55     Na       1          9.000919                             -0.000919
      56     Na       1          9.000823                             -0.000823
      57     Na       1          9.002479                             -0.002479
      58     Na       1          9.000344                             -0.000344
      59     Na       1          8.999362                              0.000638
      60     Na       1          9.000015                             -0.000015
      61     Na       1          9.001187                             -0.001187
      62     Na       1          8.999834                              0.000166
      63     Na       1          9.002084                             -0.002084
      64     Na       1          8.996914                              0.003086
      65     Na       1          9.001016                             -0.001016
      66     Na       1          8.999830                              0.000170
      67     Na       1          9.000086                             -0.000086
      68     Na       1          8.999690                              0.000310
      69     Na       1          8.999068                              0.000932
      70     Na       1          8.999443                              0.000557
      71     Na       1          9.003447                             -0.003447
      72     Na       1          8.998300                              0.001700
      73     Na       1          9.002218                             -0.002218
      74     Na       1          9.000311                             -0.000311
      75     Na       1          9.000136                             -0.000136
      76     Na       1          9.001783                             -0.001783
      77     Na       1          8.998047                              0.001953
      78     Na       1          9.001289                             -0.001289
      79     Na       1          9.001045                             -0.001045
      80     Na       1          9.001659                             -0.001659
      81     Na       1          8.998888                              0.001112
      82     Na       1          8.997464                              0.002536
      83     Na       1          8.999823                              0.000177
      84     Na       1          8.999704                              0.000296
      85     Na       1          8.998065                              0.001935
      86     Na       1          8.999505                              0.000495
      87     Na       1          8.999327                              0.000673
      88     Na       1          8.999592                              0.000408
      89     Na       1          8.998406                              0.001594
      90     Na       1          9.001651                             -0.001651
      91     Na       1          8.999412                              0.000588
      92     Na       1          9.001663                             -0.001663
      93     Na       1          8.999552                              0.000448
      94     Na       1          9.000669                             -0.000669
      95     Na       1          9.000593                             -0.000593
      96     Na       1          8.997783                              0.002217
      97     Na       1          9.001752                             -0.001752
      98     Na       1          8.999535                              0.000465
      99     Na       1          8.997495                              0.002505
     100     Na       1          9.000824                             -0.000824
     101     Na       1          8.999317                              0.000683
     102     Na       1          9.001082                             -0.001082
     103     Na       1          8.999061                              0.000939
     104     Na       1          8.999153                              0.000847
     105     Na       1          9.002836                             -0.002836
     106     Na       1          8.997010                              0.002990
     107     Na       1          9.001151                             -0.001151
     108     Na       1          9.000611                             -0.000611
     109     Na       1          8.998880                              0.001120
     110     Na       1          8.998182                              0.001818
     111     Na       1          9.003189                             -0.003189
     112     Na       1          9.000149                             -0.000149
     113     Na       1          8.998408                              0.001592
     114     Na       1          9.000794                             -0.000794
     115     Na       1          9.000665                             -0.000665
     116     Na       1          9.000617                             -0.000617
     117     Na       1          9.001851                             -0.001851
     118     Na       1          9.000566                             -0.000566
     119     Na       1          9.000539                             -0.000539
     120     Na       1          9.001216                             -0.001216
     121     Na       1          9.000577                             -0.000577
     122     Na       1          9.001213                             -0.001213
     123     Na       1          9.001313                             -0.001313
     124     Na       1          9.001196                             -0.001196
     125     Na       1          9.001364                             -0.001364
     126     Na       1          8.998789                              0.001211
     127     Na       1          9.002315                             -0.002315
     128     Na       1          8.998943                              0.001057
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.004                        -0.004
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.004                        -0.004
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.005                        -0.005
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.002                        -0.002
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.004                        -0.004
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.004                        -0.004
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.004                        -0.004
     23       Na     1       9.000          9.005                        -0.005
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.004                        -0.004
     35       Na     1       9.000          9.004                        -0.004
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.003                        -0.003
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.003                        -0.003
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.002                        -0.002
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.003                        -0.003
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.004                        -0.004
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.004                        -0.004
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.002                        -0.002
     81       Na     1       9.000          9.005                        -0.005
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.004                        -0.004
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.004                        -0.004
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.004                        -0.004
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.003                        -0.003
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.003                        -0.003
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.003                        -0.003
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.447
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9332922643        0.0667077357
  Core density on regular grids:             1151.9948783009       -0.0051216991
  Total charge density on r-space grids:        0.0615860366
  Total charge density g-space grids:           0.0615860366


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.572336575625741


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00057058    -0.00202812    -0.00407227
      2      1      Na          0.00329810    -0.00414658    -0.00397387
      3      1      Na         -0.00351386    -0.00274785    -0.00176957
      4      1      Na         -0.00211274    -0.00048155     0.00212112
      5      1      Na         -0.00124543    -0.00277703     0.00390376
      6      1      Na          0.00252713    -0.00276772    -0.00025483
      7      1      Na          0.00502889    -0.00319478     0.00182432
      8      1      Na          0.00019990    -0.00125562    -0.00317519
      9      1      Na         -0.00111052     0.00153135    -0.00170204
     10      1      Na         -0.00457099    -0.00240409    -0.00343056
     11      1      Na         -0.00356586    -0.00098235    -0.00287412
     12      1      Na          0.00246227    -0.00410833     0.00037113
     13      1      Na          0.00525408     0.00366349    -0.00111853
     14      1      Na         -0.00284813    -0.00491608     0.00142552
     15      1      Na         -0.00484609    -0.00152002     0.00481105
     16      1      Na         -0.00199147     0.00279987     0.00321263
     17      1      Na         -0.00461157    -0.00046502     0.00121572
     18      1      Na         -0.00434042     0.00325364     0.00351793
     19      1      Na          0.00329617     0.00495587    -0.00502244
     20      1      Na         -0.00301037     0.00151826     0.00308499
     21      1      Na          0.00324657     0.00522349    -0.00238941
     22      1      Na         -0.00156507     0.00481295    -0.00433369
     23      1      Na          0.00006645     0.00459236    -0.00383342
     24      1      Na          0.00492815    -0.00588590     0.00431860
     25      1      Na         -0.00132748     0.00188698    -0.00275003
     26      1      Na         -0.00017434     0.00096950     0.00029586
     27      1      Na          0.00311346    -0.00003688     0.00311880
     28      1      Na          0.00373512     0.00469439     0.00497597
     29      1      Na          0.00109524     0.00548010     0.00289330
     30      1      Na         -0.00107167     0.00473128    -0.00453542
     31      1      Na         -0.00458550     0.00011768     0.00139220
     32      1      Na         -0.00281697     0.00257374     0.00089878
     33      1      Na         -0.00212762     0.00082723     0.00079315
     34      1      Na          0.00364545    -0.00213540    -0.00267854
     35      1      Na         -0.00150170     0.00238515    -0.00270298
     36      1      Na         -0.00102478    -0.00137031     0.00411913
     37      1      Na          0.00104723     0.00193444    -0.00359664
     38      1      Na         -0.00386190    -0.00145570     0.00271800
     39      1      Na          0.00527900    -0.00465067     0.00531041
     40      1      Na         -0.00013162     0.00541121     0.00419235
     41      1      Na          0.00431261     0.00432153     0.00081138
     42      1      Na         -0.00360710    -0.00154435    -0.00345685
     43      1      Na         -0.00328910    -0.00400247    -0.00381084
     44      1      Na          0.00418326    -0.00337930     0.00566380
     45      1      Na          0.00073083     0.00035001     0.00522264
     46      1      Na         -0.00473783    -0.00372644    -0.00217858
     47      1      Na          0.00284568     0.00384373     0.00187022
     48      1      Na          0.00324011    -0.00027688     0.00457980
     49      1      Na          0.00011231    -0.00492479    -0.00383803
     50      1      Na          0.00274124    -0.00384853     0.00374306
     51      1      Na          0.00313198     0.00536320     0.00559885
     52      1      Na          0.00076155    -0.00164717     0.00077801
     53      1      Na          0.00294006    -0.00259162     0.00150387
     54      1      Na          0.00495987     0.00461778     0.00399133
     55      1      Na          0.00018620    -0.00455181     0.00050605
     56      1      Na         -0.00250701    -0.00234488     0.00541489
     57      1      Na          0.00070819     0.00553342    -0.00331370
     58      1      Na         -0.00134923    -0.00393999     0.00023667
     59      1      Na          0.00458788     0.00511373     0.00023371
     60      1      Na          0.00376430    -0.00441648    -0.00434062
     61      1      Na         -0.00331034     0.00205376     0.00122447
     62      1      Na          0.00319159    -0.00190098     0.00416225
     63      1      Na         -0.00519139     0.00401230    -0.00465577
     64      1      Na          0.00143365    -0.00255705     0.00180750
     65      1      Na         -0.00211210     0.00155998    -0.00025772
     66      1      Na          0.00428058    -0.00253635     0.00039844
     67      1      Na         -0.00261247     0.00229289     0.00057611
     68      1      Na          0.00022868     0.00203535    -0.00056741
     69      1      Na          0.00327310     0.00433107     0.00427290
     70      1      Na          0.00126743     0.00360702     0.00275971
     71      1      Na          0.00224725     0.00177407    -0.00298195
     72      1      Na          0.00539240    -0.00237132    -0.00396521
     73      1      Na          0.00247477     0.00068463     0.00264056
     74      1      Na         -0.00325848    -0.00023770    -0.00233003
     75      1      Na         -0.00248393    -0.00335823    -0.00365851
     76      1      Na         -0.00292501     0.00096985    -0.00390751
     77      1      Na         -0.00181873    -0.00019779    -0.00164820
     78      1      Na         -0.00371859     0.00436684    -0.00035501
     79      1      Na          0.00354828    -0.00461471    -0.00154277
     80      1      Na          0.00409520    -0.00220535    -0.00383035
     81      1      Na         -0.00334861     0.00187954    -0.00153298
     82      1      Na          0.00138842     0.00315849    -0.00185377
     83      1      Na         -0.00580787     0.00103098     0.00552406
     84      1      Na         -0.00346251     0.00036148     0.00177677
     85      1      Na         -0.00170127    -0.00409878    -0.00363712
     86      1      Na         -0.00447903     0.00299733     0.00127906
     87      1      Na          0.00581684    -0.00081591     0.00567544
     88      1      Na          0.00166884    -0.00294768     0.00242478
     89      1      Na         -0.00102898     0.00059035    -0.00132083
     90      1      Na         -0.00514408     0.00271624    -0.00457719
     91      1      Na         -0.00307901     0.00462742    -0.00143280
     92      1      Na          0.00293787     0.00428250     0.00473822
     93      1      Na         -0.00423789     0.00473355     0.00175424
     94      1      Na         -0.00459444     0.00225370    -0.00226042
     95      1      Na         -0.00165770     0.00385534     0.00026716
     96      1      Na          0.00378635     0.00398111    -0.00567687
     97      1      Na          0.00199530     0.00319758     0.00005431
     98      1      Na          0.00332681     0.00212320    -0.00218505
     99      1      Na          0.00554519     0.00312333     0.00550327
    100      1      Na          0.00462018    -0.00231217     0.00445973
    101      1      Na         -0.00142542    -0.00215646    -0.00380891
    102      1      Na          0.00104944    -0.00279969    -0.00424906
    103      1      Na          0.00391181    -0.00134677    -0.00441542
    104      1      Na          0.00384595    -0.00439757     0.00505816
    105      1      Na          0.00511936     0.00176287     0.00532806
    106      1      Na          0.00044457     0.00294453    -0.00029880
    107      1      Na          0.00135231     0.00193600     0.00000876
    108      1      Na          0.00007858     0.00126740    -0.00500875
    109      1      Na          0.00594174     0.00517803     0.00243929
    110      1      Na          0.00054830    -0.00369262     0.00076041
    111      1      Na          0.00111549    -0.00064632    -0.00364211
    112      1      Na         -0.00013022     0.00021425     0.00171665
    113      1      Na          0.00463286    -0.00300888    -0.00517043
    114      1      Na          0.00361017    -0.00549134     0.00147259
    115      1      Na          0.00230986     0.00118062     0.00233956
    116      1      Na          0.00203592     0.00520169    -0.00037458
    117      1      Na          0.00503532    -0.00156315    -0.00430073
    118      1      Na          0.00238419     0.00172028     0.00390710
    119      1      Na          0.00504973     0.00248983     0.00053455
    120      1      Na         -0.00033650    -0.00245589     0.00327197
    121      1      Na          0.00338580    -0.00405191     0.00314404
    122      1      Na          0.00529284    -0.00244627     0.00359228
    123      1      Na          0.00462764    -0.00230602    -0.00476203
    124      1      Na          0.00307810    -0.00187389    -0.00276897
    125      1      Na         -0.00244775     0.00391127    -0.00316979
    126      1      Na          0.00058002    -0.00388647     0.00059716
    127      1      Na         -0.00187878    -0.00035236    -0.00125316
    128      1      Na          0.00340607    -0.00526551     0.00396316
 SUM OF ATOMIC FORCES           0.07257602     0.02449324     0.01754933     0.07858229

 Centre of mass motion (COM):                            x =        0.0000052496
                                                         y =        0.0000046348
                                                         z =        0.0000040660

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               10
 TIME [fs]                    =                                         5.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736154896E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.82               267.98
 ENERGY DRIFT PER ATOM [K]    =          0.248948711535E+00  -0.113884117174E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757233658E+04  -0.603756148301E+04
 KINETIC ENERGY [hartree]     =          0.200319399216E+00   0.197564678884E+00
 TEMPERATURE [K]              =                     332.051              327.485
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342109093        0.0657890907
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606698579
  Total charge density g-space grids:           0.0606698579

     1 Broy./Diag. 0.10E+00    4.7     0.00642010     -6037.5717782845 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342108676        0.0657891324
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606698996
  Total charge density g-space grids:           0.0606698996

     2 Broy./Diag. 0.10E+00    6.9     0.00004706     -6037.5566028056  1.52E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105007        0.0657894993
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702664
  Total charge density g-space grids:           0.0606702664

     3 Broy./Diag. 0.10E+00    7.8     0.00039672     -6037.5680062085 -1.14E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342104912        0.0657895088
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702759
  Total charge density g-space grids:           0.0606702759

     4 Broy./Diag. 0.10E+00    8.2     0.00007131     -6037.5727388954 -4.73E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342104860        0.0657895140
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702812
  Total charge density g-space grids:           0.0606702812

     5 Broy./Diag. 0.10E+00    8.7     0.00019390     -6037.5737067043 -9.68E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105194        0.0657894806
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702478
  Total charge density g-space grids:           0.0606702478

     6 Broy./Diag. 0.10E+00    9.6     0.00006197     -6037.5736599461  4.68E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105740        0.0657894260
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606701932
  Total charge density g-space grids:           0.0606701932

     7 Broy./Diag. 0.10E+00   10.5     0.00010910     -6037.5727251724  9.35E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105675        0.0657894325
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606701997
  Total charge density g-space grids:           0.0606701997

     8 Broy./Diag. 0.10E+00   11.6     0.00001048     -6037.5728210338 -9.59E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105360        0.0657894640
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702312
  Total charge density g-space grids:           0.0606702312

     9 Broy./Diag. 0.10E+00   12.8     0.00004335     -6037.5734213350 -6.00E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105365        0.0657894635
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702306
  Total charge density g-space grids:           0.0606702306

    10 Broy./Diag. 0.10E+00   14.2     0.00000209     -6037.5735889755 -1.68E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105430        0.0657894570
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702242
  Total charge density g-space grids:           0.0606702242

    11 Broy./Diag. 0.10E+00   14.4     0.00001387     -6037.5734616608  1.27E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105434        0.0657894566
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702238
  Total charge density g-space grids:           0.0606702238

    12 Broy./Diag. 0.10E+00   14.3     0.00000185     -6037.5733993491  6.23E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105440        0.0657894560
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702232
  Total charge density g-space grids:           0.0606702232

    13 Broy./Diag. 0.10E+00   14.3     0.00000486     -6037.5733772842  2.21E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105433        0.0657894567
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702238
  Total charge density g-space grids:           0.0606702238

    14 Broy./Diag. 0.10E+00   14.3     0.00000308     -6037.5733772842  2.36E-11

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105427        0.0657894573
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702244
  Total charge density g-space grids:           0.0606702244

    15 Broy./Diag. 0.10E+00   14.3     0.00000249     -6037.5733873554 -1.01E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105425        0.0657894575
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702247
  Total charge density g-space grids:           0.0606702247

    16 Broy./Diag. 0.10E+00   14.3     0.00000109     -6037.5733942442 -6.89E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105421        0.0657894579
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702250
  Total charge density g-space grids:           0.0606702250

    17 Broy./Diag. 0.10E+00   14.2     0.00000154     -6037.5734016877 -7.44E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105422        0.0657894578
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702250
  Total charge density g-space grids:           0.0606702250

    18 Broy./Diag. 0.10E+00   14.5     0.00000014     -6037.5734015353  1.52E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105425        0.0657894575
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702246
  Total charge density g-space grids:           0.0606702246

    19 Broy./Diag. 0.10E+00   14.3     0.00000061     -6037.5733939403  7.60E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105425        0.0657894575
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702246
  Total charge density g-space grids:           0.0606702246

    20 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5733911605  2.78E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9342105425        0.0657894575
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702246
  Total charge density g-space grids:           0.0606702246

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.71132654651046
  Hartree energy:                                            3418.79951932250287
  Exchange-correlation energy:                               -901.43309454326175
  Electronic entropic energy:                                  -0.02039759972725
  Fermi energy:                                                 0.04227611979799

  Total energy:                                             -6037.57339116052299

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.998549                              0.001451
       2     Na       1          9.000645                             -0.000645
       3     Na       1          8.998727                              0.001273
       4     Na       1          9.001050                             -0.001050
       5     Na       1          8.996828                              0.003172
       6     Na       1          9.001305                             -0.001305
       7     Na       1          8.996051                              0.003949
       8     Na       1          9.000940                             -0.000940
       9     Na       1          9.001663                             -0.001663
      10     Na       1          8.998411                              0.001589
      11     Na       1          9.003285                             -0.003285
      12     Na       1          9.000021                             -0.000021
      13     Na       1          9.002196                             -0.002196
      14     Na       1          8.995585                              0.004415
      15     Na       1          9.000788                             -0.000788
      16     Na       1          9.000043                             -0.000043
      17     Na       1          8.997883                              0.002117
      18     Na       1          9.001324                             -0.001324
      19     Na       1          8.999300                              0.000700
      20     Na       1          8.999658                              0.000342
      21     Na       1          9.001203                             -0.001203
      22     Na       1          8.997425                              0.002575
      23     Na       1          8.996998                              0.003002
      24     Na       1          9.002707                             -0.002707
      25     Na       1          8.998911                              0.001089
      26     Na       1          9.001878                             -0.001878
      27     Na       1          8.998070                              0.001930
      28     Na       1          9.000396                             -0.000396
      29     Na       1          8.998563                              0.001437
      30     Na       1          8.999437                              0.000563
      31     Na       1          8.998596                              0.001404
      32     Na       1          8.999767                              0.000233
      33     Na       1          8.999108                              0.000892
      34     Na       1          8.996466                              0.003534
      35     Na       1          8.998511                              0.001489
      36     Na       1          8.998371                              0.001629
      37     Na       1          9.000225                             -0.000225
      38     Na       1          8.998258                              0.001742
      39     Na       1          9.002297                             -0.002297
      40     Na       1          8.997853                              0.002147
      41     Na       1          8.999431                              0.000569
      42     Na       1          9.001912                             -0.001912
      43     Na       1          9.001236                             -0.001236
      44     Na       1          9.001268                             -0.001268
      45     Na       1          8.999940                              0.000060
      46     Na       1          9.000614                             -0.000614
      47     Na       1          8.998879                              0.001121
      48     Na       1          9.002522                             -0.002522
      49     Na       1          8.997496                              0.002504
      50     Na       1          8.999586                              0.000414
      51     Na       1          9.002910                             -0.002910
      52     Na       1          8.999366                              0.000634
      53     Na       1          9.001527                             -0.001527
      54     Na       1          8.998579                              0.001421
      55     Na       1          9.001069                             -0.001069
      56     Na       1          9.000895                             -0.000895
      57     Na       1          9.002760                             -0.002760
      58     Na       1          9.000418                             -0.000418
      59     Na       1          8.999315                              0.000685
      60     Na       1          9.000008                             -0.000008
      61     Na       1          9.001283                             -0.001283
      62     Na       1          8.999751                              0.000249
      63     Na       1          9.002210                             -0.002210
      64     Na       1          8.996603                              0.003397
      65     Na       1          9.001185                             -0.001185
      66     Na       1          8.999792                              0.000208
      67     Na       1          9.000117                             -0.000117
      68     Na       1          8.999691                              0.000309
      69     Na       1          8.998952                              0.001048
      70     Na       1          8.999454                              0.000546
      71     Na       1          9.003868                             -0.003868
      72     Na       1          8.998090                              0.001910
      73     Na       1          9.002504                             -0.002504
      74     Na       1          9.000322                             -0.000322
      75     Na       1          9.000104                             -0.000104
      76     Na       1          9.001984                             -0.001984
      77     Na       1          8.997919                              0.002081
      78     Na       1          9.001431                             -0.001431
      79     Na       1          9.001126                             -0.001126
      80     Na       1          9.001791                             -0.001791
      81     Na       1          8.998881                              0.001119
      82     Na       1          8.997210                              0.002790
      83     Na       1          8.999791                              0.000209
      84     Na       1          8.999702                              0.000298
      85     Na       1          8.997827                              0.002173
      86     Na       1          8.999453                              0.000547
      87     Na       1          8.999266                              0.000734
      88     Na       1          8.999568                              0.000432
      89     Na       1          8.998294                              0.001706
      90     Na       1          9.001788                             -0.001788
      91     Na       1          8.999338                              0.000662
      92     Na       1          9.001823                             -0.001823
      93     Na       1          8.999546                              0.000454
      94     Na       1          9.000716                             -0.000716
      95     Na       1          9.000652                             -0.000652
      96     Na       1          8.997543                              0.002457
      97     Na       1          9.001980                             -0.001980
      98     Na       1          8.999451                              0.000549
      99     Na       1          8.997276                              0.002724
     100     Na       1          9.000832                             -0.000832
     101     Na       1          8.999242                              0.000758
     102     Na       1          9.001173                             -0.001173
     103     Na       1          8.998941                              0.001059
     104     Na       1          8.999049                              0.000951
     105     Na       1          9.003155                             -0.003155
     106     Na       1          8.996575                              0.003425
     107     Na       1          9.001343                             -0.001343
     108     Na       1          9.000578                             -0.000578
     109     Na       1          8.998733                              0.001267
     110     Na       1          8.997990                              0.002010
     111     Na       1          9.003491                             -0.003491
     112     Na       1          9.000142                             -0.000142
     113     Na       1          8.998278                              0.001722
     114     Na       1          9.000886                             -0.000886
     115     Na       1          9.000872                             -0.000872
     116     Na       1          9.000721                             -0.000721
     117     Na       1          9.001957                             -0.001957
     118     Na       1          9.000612                             -0.000612
     119     Na       1          9.000608                             -0.000608
     120     Na       1          9.001327                             -0.001327
     121     Na       1          9.000614                             -0.000614
     122     Na       1          9.001331                             -0.001331
     123     Na       1          9.001398                             -0.001398
     124     Na       1          9.001345                             -0.001345
     125     Na       1          9.001444                             -0.001444
     126     Na       1          8.998678                              0.001322
     127     Na       1          9.002560                             -0.002560
     128     Na       1          8.998822                              0.001178
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.004                        -0.004
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.004                        -0.004
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.005                        -0.005
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.002                        -0.002
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.004                        -0.004
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.004                        -0.004
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.004                        -0.004
     23       Na     1       9.000          9.005                        -0.005
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.005                        -0.005
     35       Na     1       9.000          9.004                        -0.004
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.003                        -0.003
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.002                        -0.002
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.002                        -0.002
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.003                        -0.003
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.004                        -0.004
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.004                        -0.004
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.002                        -0.002
     81       Na     1       9.000          9.005                        -0.005
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.004                        -0.004
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.004                        -0.004
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.004                        -0.004
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.003                        -0.003
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.003                        -0.003
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.003                        -0.003
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.448
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9342105424        0.0657894576
  Core density on regular grids:             1151.9948807672       -0.0051192328
  Total charge density on r-space grids:        0.0606702248
  Total charge density g-space grids:           0.0606702248


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.573394135411036


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00116481    -0.00166781    -0.00392394
      2      1      Na          0.00304980    -0.00395257    -0.00376977
      3      1      Na         -0.00327326    -0.00244245    -0.00135571
      4      1      Na         -0.00279952     0.00002526     0.00185579
      5      1      Na         -0.00186997    -0.00249916     0.00377951
      6      1      Na          0.00223776    -0.00248320    -0.00078040
      7      1      Na          0.00490179    -0.00292052     0.00144970
      8      1      Na          0.00075121    -0.00082714    -0.00291916
      9      1      Na         -0.00068871     0.00116036    -0.00133401
     10      1      Na         -0.00447637    -0.00314992    -0.00319103
     11      1      Na         -0.00335914    -0.00159827    -0.00259315
     12      1      Na          0.00214674    -0.00391497    -0.00013679
     13      1      Na          0.00514416     0.00343701    -0.00060695
     14      1      Na         -0.00253327    -0.00477410     0.00100707
     15      1      Na         -0.00473696    -0.00215806     0.00473080
     16      1      Na         -0.00267477     0.00255312     0.00305217
     17      1      Na         -0.00450466     0.00007268     0.00076562
     18      1      Na         -0.00415329     0.00304261     0.00327835
     19      1      Na          0.00304124     0.00484561    -0.00485870
     20      1      Na         -0.00273106     0.00113349     0.00283992
     21      1      Na          0.00298553     0.00523745    -0.00314233
     22      1      Na         -0.00111275     0.00470275    -0.00412382
     23      1      Na         -0.00049777     0.00447311    -0.00359705
     24      1      Na         -0.00464454    -0.00565789     0.00412276
     25      1      Na         -0.00090925     0.00155782    -0.00246840
     26      1      Na         -0.00068825     0.00059793    -0.00018181
     27      1      Na          0.00285901     0.00055323     0.00288126
     28      1      Na          0.00351432     0.00458895     0.00484465
     29      1      Na          0.00176782     0.00549204     0.00263634
     30      1      Na         -0.00057472     0.00463435    -0.00435453
     31      1      Na         -0.00447256    -0.00039278     0.00099787
     32      1      Na         -0.00253137     0.00231834     0.00048185
     33      1      Na         -0.00281088     0.00037579     0.00033538
     34      1      Na          0.00343831    -0.00175847    -0.00235510
     35      1      Na         -0.00212179     0.00208767    -0.00243552
     36      1      Na         -0.00053870    -0.00092936     0.00397701
     37      1      Na          0.00168546     0.00156742    -0.00338494
     38      1      Na         -0.00368785    -0.00209399     0.00246252
     39      1      Na          0.00515128    -0.00447976     0.00521564
     40      1      Na          0.00046773     0.00535380     0.00405144
     41      1      Na          0.00416775     0.00417139     0.00144598
     42      1      Na         -0.00336101    -0.00109664    -0.00320984
     43      1      Na         -0.00300906    -0.00379274    -0.00357430
     44      1      Na          0.00401051    -0.00311151     0.00558307
     45      1      Na          0.00137769     0.00096189     0.00525406
     46      1      Na         -0.00455698    -0.00347351    -0.00177387
     47      1      Na          0.00258774     0.00370310     0.00259096
     48      1      Na          0.00301087    -0.00084401     0.00450248
     49      1      Na          0.00071095    -0.00479809    -0.00362566
     50      1      Na          0.00245496    -0.00359615     0.00351665
     51      1      Na          0.00287449     0.00526091     0.00550495
     52      1      Na          0.00032740    -0.00125259     0.00034232
     53      1      Na          0.00274460    -0.00331369     0.00113081
     54      1      Na          0.00483036     0.00448899     0.00381258
     55      1      Na          0.00077633    -0.00446581     0.00114430
     56      1      Na         -0.00213780    -0.00195285    -0.00548291
     57      1      Na          0.00020296     0.00550777    -0.00304949
     58      1      Na         -0.00197569    -0.00378563    -0.00029680
     59      1      Na          0.00446195     0.00505248    -0.00031846
     60      1      Na          0.00356121    -0.00418249    -0.00413550
     61      1      Na         -0.00306408     0.00173041     0.00079719
     62      1      Na          0.00293725    -0.00146308     0.00399626
     63      1      Na         -0.00503044     0.00383389    -0.00442511
     64      1      Na          0.00104201    -0.00221354     0.00147489
     65      1      Na         -0.00176617     0.00118061     0.00023815
     66      1      Na          0.00415311    -0.00221237    -0.00011798
     67      1      Na         -0.00229270     0.00195337     0.00010492
     68      1      Na         -0.00025145     0.00173976    -0.00110070
     69      1      Na          0.00304578     0.00415271     0.00410868
     70      1      Na          0.00086528     0.00348987     0.00357550
     71      1      Na          0.00198021     0.00141306    -0.00375333
     72      1      Na          0.00530819    -0.00200403    -0.00370565
     73      1      Na          0.00220742     0.00126693     0.00236479
     74      1      Na         -0.00300593    -0.00077142    -0.00200706
     75      1      Na         -0.00213291    -0.00307720    -0.00341605
     76      1      Na         -0.00262524     0.00160506    -0.00372181
     77      1      Na         -0.00147303     0.00033229    -0.00227649
     78      1      Na         -0.00347297     0.00422390     0.00021674
     79      1      Na          0.00332899    -0.00445510    -0.00107059
     80      1      Na          0.00396405    -0.00292627    -0.00358850
     81      1      Na         -0.00314051     0.00153646    -0.00217544
     82      1      Na          0.00204771     0.00299301    -0.00148400
     83      1      Na         -0.00579527     0.00172010     0.00548046
     84      1      Na         -0.00322604    -0.00012191     0.00141735
     85      1      Na         -0.00126105    -0.00387276    -0.00337573
     86      1      Na         -0.00429843     0.00274015     0.00085729
     87      1      Na          0.00582660    -0.00143189     0.00568569
     88      1      Na          0.00130180    -0.00264640     0.00214234
     89      1      Na         -0.00160081     0.00015197    -0.00093756
     90      1      Na         -0.00498528     0.00245190    -0.00439771
     91      1      Na         -0.00277301     0.00449902    -0.00097225
     92      1      Na          0.00268500     0.00414467     0.00459867
     93      1      Na         -0.00404575     0.00466271     0.00245757
     94      1      Na         -0.00441649     0.00193689    -0.00186751
     95      1      Na         -0.00124341     0.00372309    -0.00021233
     96      1      Na          0.00359787     0.00381638    -0.00556047
     97      1      Na          0.00167924     0.00296584     0.00059002
     98      1      Na          0.00312319     0.00176853    -0.00182330
     99      1      Na          0.00547906     0.00285614     0.00540530
    100      1      Na          0.00449109    -0.00194462     0.00431154
    101      1      Na         -0.00095810    -0.00179446    -0.00357573
    102      1      Na          0.00062697    -0.00248878    -0.00405795
    103      1      Na          0.00373061    -0.00088930    -0.00421442
    104      1      Na          0.00369563    -0.00421889     0.00495366
    105      1      Na          0.00398982     0.00131371     0.00506296
    106      1      Na          0.00105281     0.00275455    -0.00084887
    107      1      Na          0.00098915     0.00263178    -0.00051702
    108      1      Na          0.00069804     0.00083181    -0.00493461
    109      1      Na          0.00591409     0.00506590     0.00211331
    110      1      Na          0.00009773    -0.00349362     0.00030945
    111      1      Na          0.00070129    -0.00013746    -0.00342022
    112      1      Na         -0.00061134    -0.00026064     0.00142071
    113      1      Na         -0.00470157    -0.00269789    -0.00504246
    114      1      Na          0.00341171    -0.00538712     0.00102948
    115      1      Na          0.00315225     0.00077430     0.00316227
    116      1      Na          0.00169842     0.00517153     0.00018932
    117      1      Na          0.00493072    -0.00109817    -0.00408260
    118      1      Na          0.00209797     0.00135357     0.00374278
    119      1      Na          0.00501828     0.00219447     0.00118351
    120      1      Na         -0.00085913    -0.00211435     0.00308501
    121      1      Na          0.00317044    -0.00381484     0.00287633
    122      1      Na          0.00521892    -0.00206010     0.00335869
    123      1      Na          0.00449615    -0.00191583    -0.00458480
    124      1      Na          0.00289343    -0.00250908    -0.00248391
    125      1      Na         -0.00207512     0.00373346    -0.00287416
    126      1      Na          0.00012745    -0.00368143     0.00012972
    127      1      Na         -0.00149642     0.00017381    -0.00080632
    128      1      Na          0.00320314    -0.00510983     0.00378774
 SUM OF ATOMIC FORCES           0.05002142     0.02366643     0.00540946     0.05560130

 Centre of mass motion (COM):                            x =        0.0000054657
                                                         y =        0.0000047108
                                                         z =        0.0000040958

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               11
 TIME [fs]                    =                                         5.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736148426E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.92               266.24
 ENERGY DRIFT PER ATOM [K]    =          0.408568855273E+00  -0.998167532916E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757339414E+04  -0.603756256584E+04
 KINETIC ENERGY [hartree]     =          0.200037758893E+00   0.197789504340E+00
 TEMPERATURE [K]              =                     331.585              327.858
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349501902        0.0650498098
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599293944
  Total charge density g-space grids:           0.0599293944

     1 Broy./Diag. 0.10E+00    4.7     0.00629721     -6037.5724426161 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349501346        0.0650498654
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599294499
  Total charge density g-space grids:           0.0599294499

     2 Broy./Diag. 0.10E+00    6.9     0.00004987     -6037.5587982558  1.36E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496482        0.0650503518
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299364
  Total charge density g-space grids:           0.0599299364

     3 Broy./Diag. 0.10E+00    7.8     0.00041485     -6037.5687417375 -9.94E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496306        0.0650503694
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299540
  Total charge density g-space grids:           0.0599299540

     4 Broy./Diag. 0.10E+00    8.2     0.00007096     -6037.5730010762 -4.26E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496106        0.0650503894
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299740
  Total charge density g-space grids:           0.0599299740

     5 Broy./Diag. 0.10E+00    8.8     0.00018543     -6037.5739738353 -9.73E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496475        0.0650503525
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299370
  Total charge density g-space grids:           0.0599299370

     6 Broy./Diag. 0.10E+00    9.6     0.00005874     -6037.5740574176 -8.36E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349497128        0.0650502872
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599298718
  Total charge density g-space grids:           0.0599298718

     7 Broy./Diag. 0.10E+00   10.5     0.00010930     -6037.5733051418  7.52E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349497066        0.0650502934
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599298780
  Total charge density g-space grids:           0.0599298780

     8 Broy./Diag. 0.10E+00   11.6     0.00001015     -6037.5734906915 -1.86E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496750        0.0650503250
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299096
  Total charge density g-space grids:           0.0599299096

     9 Broy./Diag. 0.10E+00   12.8     0.00004357     -6037.5740334652 -5.43E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496753        0.0650503247
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299093
  Total charge density g-space grids:           0.0599299093

    10 Broy./Diag. 0.10E+00   14.2     0.00000222     -6037.5742070004 -1.74E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496805        0.0650503195
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299041
  Total charge density g-space grids:           0.0599299041

    11 Broy./Diag. 0.10E+00   14.3     0.00001336     -6037.5741032450  1.04E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496811        0.0650503189
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299035
  Total charge density g-space grids:           0.0599299035

    12 Broy./Diag. 0.10E+00   14.2     0.00000233     -6037.5740451288  5.81E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496821        0.0650503179
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299025
  Total charge density g-space grids:           0.0599299025

    13 Broy./Diag. 0.10E+00   14.3     0.00000482     -6037.5740189352  2.62E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496815        0.0650503185
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299031
  Total charge density g-space grids:           0.0599299031

    14 Broy./Diag. 0.10E+00   14.2     0.00000335     -6037.5740145950  4.34E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496810        0.0650503190
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299035
  Total charge density g-space grids:           0.0599299035

    15 Broy./Diag. 0.10E+00   14.2     0.00000254     -6037.5740206858 -6.09E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496807        0.0650503193
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299038
  Total charge density g-space grids:           0.0599299038

    16 Broy./Diag. 0.10E+00   14.2     0.00000098     -6037.5740247377 -4.05E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496803        0.0650503197
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299043
  Total charge density g-space grids:           0.0599299043

    17 Broy./Diag. 0.10E+00   14.2     0.00000158     -6037.5740312277 -6.49E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496804        0.0650503196
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299042
  Total charge density g-space grids:           0.0599299042

    18 Broy./Diag. 0.10E+00   14.2     0.00000013     -6037.5740308446  3.83E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496807        0.0650503193
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299039
  Total charge density g-space grids:           0.0599299039

    19 Broy./Diag. 0.10E+00   14.2     0.00000061     -6037.5740241124  6.73E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496807        0.0650503193
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299039
  Total charge density g-space grids:           0.0599299039

    20 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5740215375  2.57E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9349496807        0.0650503193
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299039
  Total charge density g-space grids:           0.0599299039

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.71299991477099
  Hartree energy:                                            3418.79801934760917
  Exchange-correlation energy:                               -901.43392649612906
  Electronic entropic energy:                                  -0.02036941718799
  Fermi energy:                                                 0.04227396838230

  Total energy:                                             -6037.57402153747171

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.998399                              0.001601
       2     Na       1          9.000672                             -0.000672
       3     Na       1          8.998610                              0.001390
       4     Na       1          9.001219                             -0.001219
       5     Na       1          8.996609                              0.003391
       6     Na       1          9.001418                             -0.001418
       7     Na       1          8.995701                              0.004299
       8     Na       1          9.001051                             -0.001051
       9     Na       1          9.001860                             -0.001860
      10     Na       1          8.998262                              0.001738
      11     Na       1          9.003602                             -0.003602
      12     Na       1          9.000015                             -0.000015
      13     Na       1          9.002391                             -0.002391
      14     Na       1          8.995150                              0.004850
      15     Na       1          9.000896                             -0.000896
      16     Na       1          9.000076                             -0.000076
      17     Na       1          8.997686                              0.002314
      18     Na       1          9.001350                             -0.001350
      19     Na       1          8.999210                              0.000790
      20     Na       1          8.999607                              0.000393
      21     Na       1          9.001428                             -0.001428
      22     Na       1          8.997153                              0.002847
      23     Na       1          8.996805                              0.003195
      24     Na       1          9.003000                             -0.003000
      25     Na       1          8.998847                              0.001153
      26     Na       1          9.002080                             -0.002080
      27     Na       1          8.997895                              0.002105
      28     Na       1          9.000371                             -0.000371
      29     Na       1          8.998371                              0.001629
      30     Na       1          8.999438                              0.000562
      31     Na       1          8.998420                              0.001580
      32     Na       1          8.999691                              0.000309
      33     Na       1          8.999114                              0.000886
      34     Na       1          8.996099                              0.003901
      35     Na       1          8.998421                              0.001579
      36     Na       1          8.998190                              0.001810
      37     Na       1          9.000261                             -0.000261
      38     Na       1          8.998086                              0.001914
      39     Na       1          9.002477                             -0.002477
      40     Na       1          8.997694                              0.002306
      41     Na       1          8.999262                              0.000738
      42     Na       1          9.002075                             -0.002075
      43     Na       1          9.001313                             -0.001313
      44     Na       1          9.001318                             -0.001318
      45     Na       1          8.999944                              0.000056
      46     Na       1          9.000639                             -0.000639
      47     Na       1          8.998748                              0.001252
      48     Na       1          9.002715                             -0.002715
      49     Na       1          8.997258                              0.002742
      50     Na       1          8.999466                              0.000534
      51     Na       1          9.003172                             -0.003172
      52     Na       1          8.999299                              0.000701
      53     Na       1          9.001725                             -0.001725
      54     Na       1          8.998416                              0.001584
      55     Na       1          9.001201                             -0.001201
      56     Na       1          9.000982                             -0.000982
      57     Na       1          9.003054                             -0.003054
      58     Na       1          9.000478                             -0.000478
      59     Na       1          8.999258                              0.000742
      60     Na       1          8.999969                              0.000031
      61     Na       1          9.001388                             -0.001388
      62     Na       1          8.999689                              0.000311
      63     Na       1          9.002348                             -0.002348
      64     Na       1          8.996285                              0.003715
      65     Na       1          9.001327                             -0.001327
      66     Na       1          8.999767                              0.000233
      67     Na       1          9.000161                             -0.000161
      68     Na       1          8.999728                              0.000272
      69     Na       1          8.998823                              0.001177
      70     Na       1          8.999514                              0.000486
      71     Na       1          9.004269                             -0.004269
      72     Na       1          8.997867                              0.002133
      73     Na       1          9.002795                             -0.002795
      74     Na       1          9.000335                             -0.000335
      75     Na       1          9.000081                             -0.000081
      76     Na       1          9.002167                             -0.002167
      77     Na       1          8.997783                              0.002217
      78     Na       1          9.001595                             -0.001595
      79     Na       1          9.001230                             -0.001230
      80     Na       1          9.001952                             -0.001952
      81     Na       1          8.998890                              0.001110
      82     Na       1          8.996940                              0.003060
      83     Na       1          8.999764                              0.000236
      84     Na       1          8.999711                              0.000289
      85     Na       1          8.997582                              0.002418
      86     Na       1          8.999429                              0.000571
      87     Na       1          8.999232                              0.000768
      88     Na       1          8.999521                              0.000479
      89     Na       1          8.998197                              0.001803
      90     Na       1          9.001912                             -0.001912
      91     Na       1          8.999262                              0.000738
      92     Na       1          9.001927                             -0.001927
      93     Na       1          8.999543                              0.000457
      94     Na       1          9.000756                             -0.000756
      95     Na       1          9.000722                             -0.000722
      96     Na       1          8.997284                              0.002716
      97     Na       1          9.002213                             -0.002213
      98     Na       1          8.999371                              0.000629
      99     Na       1          8.997044                              0.002956
     100     Na       1          9.000859                             -0.000859
     101     Na       1          8.999169                              0.000831
     102     Na       1          9.001259                             -0.001259
     103     Na       1          8.998851                              0.001149
     104     Na       1          8.998891                              0.001109
     105     Na       1          9.003516                             -0.003516
     106     Na       1          8.996192                              0.003808
     107     Na       1          9.001511                             -0.001511
     108     Na       1          9.000616                             -0.000616
     109     Na       1          8.998587                              0.001413
     110     Na       1          8.997778                              0.002222
     111     Na       1          9.003776                             -0.003776
     112     Na       1          9.000167                             -0.000167
     113     Na       1          8.998172                              0.001828
     114     Na       1          9.000920                             -0.000920
     115     Na       1          9.001079                             -0.001079
     116     Na       1          9.000861                             -0.000861
     117     Na       1          9.002068                             -0.002068
     118     Na       1          9.000660                             -0.000660
     119     Na       1          9.000695                             -0.000695
     120     Na       1          9.001455                             -0.001455
     121     Na       1          9.000670                             -0.000670
     122     Na       1          9.001456                             -0.001456
     123     Na       1          9.001485                             -0.001485
     124     Na       1          9.001480                             -0.001480
     125     Na       1          9.001479                             -0.001479
     126     Na       1          8.998550                              0.001450
     127     Na       1          9.002814                             -0.002814
     128     Na       1          8.998667                              0.001333
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.004                        -0.004
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.005                        -0.005
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.002                        -0.002
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.004                        -0.004
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.005                        -0.005
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.004                        -0.004
     23       Na     1       9.000          9.005                        -0.005
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.005                        -0.005
     35       Na     1       9.000          9.004                        -0.004
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.003                        -0.003
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.002                        -0.002
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.002                        -0.002
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.002                        -0.002
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.004                        -0.004
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.004                        -0.004
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.002                        -0.002
     81       Na     1       9.000          9.005                        -0.005
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.005                        -0.005
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.004                        -0.004
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.004                        -0.004
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.002                        -0.002
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.002                        -0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.002                        -0.002
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.449
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9349496806        0.0650503194
  Core density on regular grids:             1151.9948795846       -0.0051204154
  Total charge density on r-space grids:        0.0599299040
  Total charge density g-space grids:           0.0599299040


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.574024220780302


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00173738    -0.00131378    -0.00377357
      2      1      Na          0.00280148    -0.00375001    -0.00355928
      3      1      Na         -0.00303938    -0.00213920    -0.00094341
      4      1      Na         -0.00350511     0.00054157     0.00158294
      5      1      Na         -0.00247409    -0.00222812     0.00366041
      6      1      Na          0.00196530    -0.00221012    -0.00128186
      7      1      Na          0.00477848    -0.00264966     0.00106935
      8      1      Na          0.00128232    -0.00040553    -0.00267487
      9      1      Na         -0.00027527     0.00079252    -0.00097384
     10      1      Na         -0.00440477    -0.00390746    -0.00297343
     11      1      Na         -0.00317443    -0.00217591    -0.00232165
     12      1      Na          0.00183419    -0.00373287    -0.00062980
     13      1      Na          0.00504190     0.00321472    -0.00010135
     14      1      Na         -0.00221854    -0.00463452     0.00059193
     15      1      Na         -0.00460587    -0.00279262     0.00463890
     16      1      Na         -0.00335567     0.00231739     0.00290510
     17      1      Na         -0.00442581     0.00060773     0.00030952
     18      1      Na         -0.00397218     0.00281076     0.00304320
     19      1      Na          0.00278819     0.00471934    -0.00468005
     20      1      Na         -0.00245343     0.00076305     0.00260304
     21      1      Na          0.00275009     0.00526730    -0.00394443
     22      1      Na         -0.00066530     0.00460039    -0.00392081
     23      1      Na         -0.00103546     0.00436338    -0.00336576
     24      1      Na         -0.00355137    -0.00544560     0.00399421
     25      1      Na         -0.00049735     0.00123949    -0.00219957
     26      1      Na         -0.00120281     0.00021979    -0.00066020
     27      1      Na          0.00261819     0.00111765     0.00265095
     28      1      Na          0.00330257     0.00448332     0.00471585
     29      1      Na          0.00241311     0.00551559     0.00237091
     30      1      Na         -0.00009193     0.00454035    -0.00418074
     31      1      Na         -0.00436881    -0.00088684     0.00060819
     32      1      Na         -0.00223974     0.00207391     0.00007741
     33      1      Na         -0.00353015    -0.00008970    -0.00013151
     34      1      Na          0.00323787    -0.00138990    -0.00203973
     35      1      Na         -0.00272587     0.00179401    -0.00217542
     36      1      Na         -0.00006925    -0.00049309     0.00384737
     37      1      Na          0.00229854     0.00120825    -0.00319168
     38      1      Na         -0.00352240    -0.00271620     0.00221278
     39      1      Na          0.00502418    -0.00431485     0.00512020
     40      1      Na          0.00103823     0.00530234     0.00391604
     41      1      Na          0.00401974     0.00402745     0.00204714
     42      1      Na         -0.00312167    -0.00065962    -0.00296093
     43      1      Na         -0.00273222    -0.00358252    -0.00333788
     44      1      Na          0.00383776    -0.00283974     0.00549435
     45      1      Na          0.00200942     0.00155824     0.00530811
     46      1      Na         -0.00438720    -0.00322345    -0.00136764
     47      1      Na          0.00234480     0.00357564     0.00330412
     48      1      Na          0.00280013    -0.00139021     0.00443276
     49      1      Na          0.00129640    -0.00467779    -0.00341574
     50      1      Na          0.00217105    -0.00334588     0.00329709
     51      1      Na          0.00261183     0.00515802     0.00540496
     52      1      Na         -0.00009265    -0.00087020    -0.00007993
     53      1      Na          0.00255549    -0.00407139     0.00074351
     54      1      Na          0.00470331     0.00436149     0.00363756
     55      1      Na          0.00135351    -0.00440341     0.00176514
     56      1      Na         -0.00176875    -0.00155369    -0.00542852
     57      1      Na         -0.00029529     0.00548014    -0.00279185
     58      1      Na         -0.00258923    -0.00364517    -0.00082374
     59      1      Na          0.00433657     0.00499608    -0.00084561
     60      1      Na          0.00335861    -0.00395693    -0.00393661
     61      1      Na         -0.00282612     0.00141628     0.00039337
     62      1      Na          0.00268745    -0.00102722     0.00383475
     63      1      Na         -0.00486802     0.00365926    -0.00421970
     64      1      Na          0.00066402    -0.00187692     0.00115198
     65      1      Na         -0.00142853     0.00081109     0.00071682
     66      1      Na          0.00403957    -0.00188882    -0.00061956
     67      1      Na         -0.00199104     0.00164163    -0.00034807
     68      1      Na         -0.00073342     0.00145417    -0.00163389
     69      1      Na          0.00281692     0.00396951     0.00394393
     70      1      Na          0.00044561     0.00338447     0.00445077
     71      1      Na          0.00170456     0.00103700     0.00492991
     72      1      Na          0.00522294    -0.00161450    -0.00344194
     73      1      Na          0.00194465     0.00182602     0.00210205
     74      1      Na         -0.00276842    -0.00128024    -0.00168439
     75      1      Na         -0.00178018    -0.00281569    -0.00317649
     76      1      Na         -0.00232619     0.00221439    -0.00355139
     77      1      Na         -0.00111575     0.00086623    -0.00291098
     78      1      Na         -0.00323698     0.00409124     0.00076577
     79      1      Na          0.00311179    -0.00430001    -0.00060659
     80      1      Na          0.00386428    -0.00369159    -0.00336770
     81      1      Na         -0.00294121     0.00119795    -0.00280076
     82      1      Na          0.00269158     0.00283689    -0.00111039
     83      1      Na         -0.00578703     0.00235762     0.00543152
     84      1      Na         -0.00300113    -0.00058524     0.00106267
     85      1      Na         -0.00082763    -0.00365692    -0.00311855
     86      1      Na         -0.00412884     0.00249044     0.00044574
     87      1      Na          0.00583675    -0.00200462     0.00569463
     88      1      Na          0.00094147    -0.00235299     0.00186402
     89      1      Na         -0.00216483    -0.00028884    -0.00054182
     90      1      Na         -0.00482896     0.00218828    -0.00421910
     91      1      Na         -0.00247023     0.00438036    -0.00051757
     92      1      Na          0.00243064     0.00400782     0.00445634
     93      1      Na         -0.00384325     0.00459211     0.00316574
     94      1      Na         -0.00424522     0.00162575    -0.00148197
     95      1      Na         -0.00083277     0.00359740    -0.00067973
     96      1      Na          0.00340720     0.00364088    -0.00544298
     97      1      Na          0.00136733     0.00275228     0.00110505
     98      1      Na          0.00292305     0.00142803    -0.00146512
     99      1      Na          0.00540638     0.00258135     0.00530618
    100      1      Na          0.00436760    -0.00156986     0.00415967
    101      1      Na         -0.00050557    -0.00142849    -0.00336140
    102      1      Na          0.00021865    -0.00217470    -0.00386960
    103      1      Na          0.00355387    -0.00043628    -0.00401586
    104      1      Na          0.00354373    -0.00404029     0.00484611
    105      1      Na          0.00297928     0.00090039     0.00484971
    106      1      Na          0.00165163     0.00257532    -0.00138976
    107      1      Na          0.00062516     0.00334632    -0.00105191
    108      1      Na          0.00129759     0.00040172    -0.00487206
    109      1      Na          0.00587936     0.00495545     0.00177915
    110      1      Na         -0.00033914    -0.00331349    -0.00013043
    111      1      Na          0.00028041     0.00035516    -0.00321667
    112      1      Na         -0.00109400    -0.00073220     0.00112145
    113      1      Na         -0.00355354    -0.00237468    -0.00476283
    114      1      Na          0.00321543    -0.00528571     0.00059309
    115      1      Na          0.00408664     0.00033971     0.00407078
    116      1      Na          0.00136666     0.00514978     0.00073771
    117      1      Na          0.00482548    -0.00063842    -0.00387139
    118      1      Na          0.00181819     0.00097444     0.00358567
    119      1      Na          0.00500302     0.00189447     0.00181020
    120      1      Na         -0.00135990    -0.00177512     0.00290685
    121      1      Na          0.00295091    -0.00359017     0.00261116
    122      1      Na          0.00514759    -0.00166452     0.00312349
    123      1      Na          0.00436212    -0.00151745    -0.00441039
    124      1      Na          0.00272035    -0.00312889    -0.00220815
    125      1      Na         -0.00170725     0.00354499    -0.00257685
    126      1      Na         -0.00031423    -0.00347454    -0.00033392
    127      1      Na         -0.00113111     0.00067728    -0.00037471
    128      1      Na          0.00298626    -0.00494925     0.00361236
 SUM OF ATOMIC FORCES           0.04867944     0.02283980     0.01388567     0.05553518

 Centre of mass motion (COM):                            x =        0.0000056740
                                                         y =        0.0000048156
                                                         z =        0.0000041459

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               12
 TIME [fs]                    =                                         6.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736130854E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.31               264.75
 ENERGY DRIFT PER ATOM [K]    =          0.842053109212E+00  -0.844815812739E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757402422E+04  -0.603756352070E+04
 KINETIC ENERGY [hartree]     =          0.202096768214E+00   0.198148442996E+00
 TEMPERATURE [K]              =                     334.998              328.453
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355540414        0.0644459586
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593277797
  Total charge density g-space grids:           0.0593277797

     1 Broy./Diag. 0.10E+00    4.7     0.00640597     -6037.5727666944 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355539884        0.0644460116
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593278327
  Total charge density g-space grids:           0.0593278327

     2 Broy./Diag. 0.10E+00    6.8     0.00004345     -6037.5557921542  1.70E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535060        0.0644464940
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593283151
  Total charge density g-space grids:           0.0593283151

     3 Broy./Diag. 0.10E+00    7.8     0.00038162     -6037.5686382160 -1.28E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355534980        0.0644465020
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593283231
  Total charge density g-space grids:           0.0593283231

     4 Broy./Diag. 0.10E+00    8.2     0.00006331     -6037.5738637446 -5.23E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535005        0.0644464995
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593283206
  Total charge density g-space grids:           0.0593283206

     5 Broy./Diag. 0.10E+00    8.8     0.00019900     -6037.5745818792 -7.18E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535445        0.0644464555
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282766
  Total charge density g-space grids:           0.0593282766

     6 Broy./Diag. 0.10E+00    9.6     0.00007240     -6037.5744148147  1.67E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355536015        0.0644463985
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282196
  Total charge density g-space grids:           0.0593282196

     7 Broy./Diag. 0.10E+00   10.5     0.00010202     -6037.5735750709  8.40E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535929        0.0644464071
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282282
  Total charge density g-space grids:           0.0593282282

     8 Broy./Diag. 0.10E+00   11.6     0.00001212     -6037.5737596361 -1.85E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535579        0.0644464421
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282632
  Total charge density g-space grids:           0.0593282632

     9 Broy./Diag. 0.10E+00   12.9     0.00004255     -6037.5744054380 -6.46E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535585        0.0644464415
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282626
  Total charge density g-space grids:           0.0593282626

    10 Broy./Diag. 0.10E+00   14.3     0.00000201     -6037.5745947433 -1.89E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535657        0.0644464343
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282554
  Total charge density g-space grids:           0.0593282554

    11 Broy./Diag. 0.10E+00   14.4     0.00001274     -6037.5744589243  1.36E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535662        0.0644464338
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282549
  Total charge density g-space grids:           0.0593282549

    12 Broy./Diag. 0.10E+00   14.3     0.00000183     -6037.5743903267  6.86E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535670        0.0644464330
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282541
  Total charge density g-space grids:           0.0593282541

    13 Broy./Diag. 0.10E+00   14.3     0.00000484     -6037.5743650272  2.53E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535663        0.0644464337
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282548
  Total charge density g-space grids:           0.0593282548

    14 Broy./Diag. 0.10E+00   14.2     0.00000314     -6037.5743621652  2.86E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535657        0.0644464343
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282554
  Total charge density g-space grids:           0.0593282554

    15 Broy./Diag. 0.10E+00   14.3     0.00000254     -6037.5743712205 -9.06E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535653        0.0644464347
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282558
  Total charge density g-space grids:           0.0593282558

    16 Broy./Diag. 0.10E+00   14.3     0.00000111     -6037.5743779394 -6.72E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535649        0.0644464351
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282562
  Total charge density g-space grids:           0.0593282562

    17 Broy./Diag. 0.10E+00   14.2     0.00000152     -6037.5743859225 -7.98E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535650        0.0644464350
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282561
  Total charge density g-space grids:           0.0593282561

    18 Broy./Diag. 0.10E+00   14.2     0.00000014     -6037.5743855173  4.05E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535654        0.0644464346
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282557
  Total charge density g-space grids:           0.0593282557

    19 Broy./Diag. 0.10E+00   14.2     0.00000060     -6037.5743772145  8.30E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535654        0.0644464346
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282557
  Total charge density g-space grids:           0.0593282557

    20 Broy./Diag. 0.10E+00   14.2     0.00000004     -6037.5743741409  3.07E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9355535654        0.0644464346
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282557
  Total charge density g-space grids:           0.0593282557

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.71470505313528
  Hartree energy:                                            3418.79667693216879
  Exchange-correlation energy:                               -901.43467262380273
  Electronic entropic energy:                                  -0.02033861581636
  Fermi energy:                                                 0.04227162992999

  Total energy:                                             -6037.57437414087417

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.998302                              0.001698
       2     Na       1          9.000659                             -0.000659
       3     Na       1          8.998475                              0.001525
       4     Na       1          9.001369                             -0.001369
       5     Na       1          8.996382                              0.003618
       6     Na       1          9.001499                             -0.001499
       7     Na       1          8.995369                              0.004631
       8     Na       1          9.001158                             -0.001158
       9     Na       1          9.001983                             -0.001983
      10     Na       1          8.998195                              0.001805
      11     Na       1          9.003914                             -0.003914
      12     Na       1          9.000025                             -0.000025
      13     Na       1          9.002577                             -0.002577
      14     Na       1          8.994685                              0.005315
      15     Na       1          9.001010                             -0.001010
      16     Na       1          9.000144                             -0.000144
      17     Na       1          8.997482                              0.002518
      18     Na       1          9.001433                             -0.001433
      19     Na       1          8.999087                              0.000913
      20     Na       1          8.999514                              0.000486
      21     Na       1          9.001682                             -0.001682
      22     Na       1          8.996841                              0.003159
      23     Na       1          8.996578                              0.003422
      24     Na       1          9.003307                             -0.003307
      25     Na       1          8.998794                              0.001206
      26     Na       1          9.002292                             -0.002292
      27     Na       1          8.997681                              0.002319
      28     Na       1          9.000380                             -0.000380
      29     Na       1          8.998211                              0.001789
      30     Na       1          8.999425                              0.000575
      31     Na       1          8.998288                              0.001712
      32     Na       1          8.999658                              0.000342
      33     Na       1          8.999119                              0.000881
      34     Na       1          8.995661                              0.004339
      35     Na       1          8.998316                              0.001684
      36     Na       1          8.997981                              0.002019
      37     Na       1          9.000326                             -0.000326
      38     Na       1          8.997884                              0.002116
      39     Na       1          9.002662                             -0.002662
      40     Na       1          8.997488                              0.002512
      41     Na       1          8.999123                              0.000877
      42     Na       1          9.002206                             -0.002206
      43     Na       1          9.001400                             -0.001400
      44     Na       1          9.001403                             -0.001403
      45     Na       1          8.999963                              0.000037
      46     Na       1          9.000664                             -0.000664
      47     Na       1          8.998667                              0.001333
      48     Na       1          9.002940                             -0.002940
      49     Na       1          8.997034                              0.002966
      50     Na       1          8.999316                              0.000684
      51     Na       1          9.003421                             -0.003421
      52     Na       1          8.999219                              0.000781
      53     Na       1          9.001935                             -0.001935
      54     Na       1          8.998177                              0.001823
      55     Na       1          9.001399                             -0.001399
      56     Na       1          9.001020                             -0.001020
      57     Na       1          9.003330                             -0.003330
      58     Na       1          9.000550                             -0.000550
      59     Na       1          8.999209                              0.000791
      60     Na       1          8.999967                              0.000033
      61     Na       1          9.001465                             -0.001465
      62     Na       1          8.999663                              0.000337
      63     Na       1          9.002478                             -0.002478
      64     Na       1          8.995989                              0.004011
      65     Na       1          9.001526                             -0.001526
      66     Na       1          8.999690                              0.000310
      67     Na       1          9.000240                             -0.000240
      68     Na       1          8.999779                              0.000221
      69     Na       1          8.998715                              0.001285
      70     Na       1          8.999464                              0.000536
      71     Na       1          9.004681                             -0.004681
      72     Na       1          8.997617                              0.002383
      73     Na       1          9.003071                             -0.003071
      74     Na       1          9.000334                             -0.000334
      75     Na       1          9.000058                             -0.000058
      76     Na       1          9.002402                             -0.002402
      77     Na       1          8.997690                              0.002310
      78     Na       1          9.001721                             -0.001721
      79     Na       1          9.001305                             -0.001305
      80     Na       1          9.002165                             -0.002165
      81     Na       1          8.998922                              0.001078
      82     Na       1          8.996663                              0.003337
      83     Na       1          8.999754                              0.000246
      84     Na       1          8.999717                              0.000283
      85     Na       1          8.997384                              0.002616
      86     Na       1          8.999321                              0.000679
      87     Na       1          8.999201                              0.000799
      88     Na       1          8.999453                              0.000547
      89     Na       1          8.998098                              0.001902
      90     Na       1          9.002032                             -0.002032
      91     Na       1          8.999169                              0.000831
      92     Na       1          9.002077                             -0.002077
      93     Na       1          8.999530                              0.000470
      94     Na       1          9.000839                             -0.000839
      95     Na       1          9.000742                             -0.000742
      96     Na       1          8.997058                              0.002942
      97     Na       1          9.002469                             -0.002469
      98     Na       1          8.999289                              0.000711
      99     Na       1          8.996766                              0.003234
     100     Na       1          9.000887                             -0.000887
     101     Na       1          8.999131                              0.000869
     102     Na       1          9.001319                             -0.001319
     103     Na       1          8.998751                              0.001249
     104     Na       1          8.998765                              0.001235
     105     Na       1          9.003888                             -0.003888
     106     Na       1          8.995818                              0.004182
     107     Na       1          9.001696                             -0.001696
     108     Na       1          9.000665                             -0.000665
     109     Na       1          8.998429                              0.001571
     110     Na       1          8.997534                              0.002466
     111     Na       1          9.004065                             -0.004065
     112     Na       1          9.000234                             -0.000234
     113     Na       1          8.998057                              0.001943
     114     Na       1          9.000986                             -0.000986
     115     Na       1          9.001277                             -0.001277
     116     Na       1          9.000987                             -0.000987
     117     Na       1          9.002156                             -0.002156
     118     Na       1          9.000666                             -0.000666
     119     Na       1          9.000766                             -0.000766
     120     Na       1          9.001550                             -0.001550
     121     Na       1          9.000720                             -0.000720
     122     Na       1          9.001563                             -0.001563
     123     Na       1          9.001531                             -0.001531
     124     Na       1          9.001632                             -0.001632
     125     Na       1          9.001563                             -0.001563
     126     Na       1          8.998428                              0.001572
     127     Na       1          9.003096                             -0.003096
     128     Na       1          8.998525                              0.001475
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.004                        -0.004
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.005                        -0.005
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.002                        -0.002
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.004                        -0.004
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.005                        -0.005
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.004                        -0.004
     23       Na     1       9.000          9.005                        -0.005
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.005                        -0.005
     35       Na     1       9.000          9.004                        -0.004
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.002                        -0.002
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.002                        -0.002
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.003                        -0.003
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.003                        -0.003
     63       Na     1       9.000          9.002                        -0.002
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.005                        -0.005
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.002                        -0.002
     81       Na     1       9.000          9.005                        -0.005
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.005                        -0.005
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.004                        -0.004
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.005                        -0.005
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.002                        -0.002
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.002                        -0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.002                        -0.002
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.449
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9355535652        0.0644464348
  Core density on regular grids:             1151.9948818211       -0.0051181789
  Total charge density on r-space grids:        0.0593282559
  Total charge density g-space grids:           0.0593282559


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.574377397523676


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00229451    -0.00095211    -0.00364942
      2      1      Na          0.00254671    -0.00354530    -0.00334849
      3      1      Na         -0.00280829    -0.00183699    -0.00053659
      4      1      Na         -0.00427007     0.00108086     0.00129167
      5      1      Na         -0.00308866    -0.00195664     0.00355607
      6      1      Na          0.00168760    -0.00193768    -0.00176936
      7      1      Na          0.00465882    -0.00237711     0.00069955
      8      1      Na          0.00180476     0.00002396    -0.00243373
      9      1      Na          0.00013478     0.00043047    -0.00061939
     10      1      Na         -0.00435228    -0.00472174    -0.00276916
     11      1      Na         -0.00299946    -0.00274787    -0.00205554
     12      1      Na          0.00151708    -0.00356098    -0.00111130
     13      1      Na          0.00494100     0.00299600     0.00039909
     14      1      Na         -0.00190709    -0.00450453     0.00018258
     15      1      Na         -0.00448272    -0.00348354     0.00454176
     16      1      Na         -0.00406083     0.00207837     0.00276307
     17      1      Na         -0.00434608     0.00113389    -0.00013940
     18      1      Na         -0.00378520     0.00257601     0.00280216
     19      1      Na          0.00252703     0.00458857    -0.00451350
     20      1      Na         -0.00218102     0.00039217     0.00236520
     21      1      Na          0.00252367     0.00530072     0.00566408
     22      1      Na         -0.00022029     0.00449727    -0.00371966
     23      1      Na         -0.00155933     0.00425851    -0.00312993
     24      1      Na         -0.00259132    -0.00526904     0.00386536
     25      1      Na         -0.00008756     0.00091724    -0.00193266
     26      1      Na         -0.00173103    -0.00017211    -0.00114683
     27      1      Na          0.00238028     0.00166409     0.00242523
     28      1      Na          0.00308204     0.00437246     0.00458111
     29      1      Na          0.00306312     0.00554627     0.00210758
     30      1      Na          0.00037659     0.00445007    -0.00400364
     31      1      Na         -0.00427757    -0.00137658     0.00021678
     32      1      Na         -0.00196915     0.00182728    -0.00032092
     33      1      Na         -0.00431794    -0.00058082    -0.00062400
     34      1      Na          0.00303839    -0.00101935    -0.00172236
     35      1      Na         -0.00335234     0.00147797    -0.00190951
     36      1      Na          0.00039712    -0.00005856     0.00372432
     37      1      Na          0.00289961     0.00084998    -0.00300779
     38      1      Na         -0.00336226    -0.00333710     0.00197308
     39      1      Na          0.00488897    -0.00414938     0.00502051
     40      1      Na          0.00158304     0.00524924     0.00376720
     41      1      Na          0.00387054     0.00387716     0.00263609
     42      1      Na         -0.00288428    -0.00022450    -0.00272038
     43      1      Na         -0.00245110    -0.00335231    -0.00310001
     44      1      Na          0.00365800    -0.00255840     0.00540643
     45      1      Na          0.00262690     0.00213400     0.00537431
     46      1      Na         -0.00422295    -0.00297877    -0.00096570
     47      1      Na          0.00210540     0.00346153     0.00404849
     48      1      Na          0.00256234    -0.00191952     0.00437055
     49      1      Na          0.00184870    -0.00455993    -0.00320340
     50      1      Na          0.00187909    -0.00309642     0.00307224
     51      1      Na          0.00234398     0.00505235     0.00530297
     52      1      Na         -0.00051772    -0.00048538    -0.00049806
     53      1      Na          0.00232762     0.00468114     0.00034137
     54      1      Na          0.00457277     0.00421557     0.00346263
     55      1      Na          0.00191663    -0.00434687     0.00238035
     56      1      Na         -0.00139823    -0.00115237    -0.00537546
     57      1      Na         -0.00079096     0.00546166    -0.00253102
     58      1      Na         -0.00321410    -0.00351321    -0.00135147
     59      1      Na          0.00420453     0.00493323    -0.00135369
     60      1      Na          0.00315738    -0.00373256    -0.00373636
     61      1      Na         -0.00259201     0.00111772    -0.00000085
     62      1      Na          0.00243833    -0.00057392     0.00367499
     63      1      Na         -0.00471130     0.00348320    -0.00401675
     64      1      Na          0.00027901    -0.00154605     0.00083361
     65      1      Na         -0.00109245     0.00044117     0.00118688
     66      1      Na          0.00393340    -0.00155877    -0.00110974
     67      1      Na         -0.00169199     0.00132984    -0.00079265
     68      1      Na         -0.00122156     0.00115703    -0.00216858
     69      1      Na          0.00258260     0.00378833     0.00377119
     70      1      Na          0.00001966     0.00313888    -0.00443094
     71      1      Na          0.00134658     0.00061654     0.00404443
     72      1      Na          0.00513929    -0.00123368    -0.00318140
     73      1      Na          0.00168439     0.00237817     0.00181748
     74      1      Na         -0.00253081    -0.00177958    -0.00136733
     75      1      Na         -0.00142534    -0.00255903    -0.00292837
     76      1      Na         -0.00203038     0.00281955    -0.00339690
     77      1      Na         -0.00074285     0.00141859    -0.00357741
     78      1      Na         -0.00298867     0.00396537     0.00130258
     79      1      Na          0.00289864    -0.00413567    -0.00014765
     80      1      Na          0.00379611    -0.00452827    -0.00318092
     81      1      Na         -0.00274697     0.00084504    -0.00345413
     82      1      Na          0.00335520     0.00268277    -0.00072592
     83      1      Na         -0.00577994     0.00298022     0.00537391
     84      1      Na         -0.00278389    -0.00103546     0.00070936
     85      1      Na         -0.00039184    -0.00344124    -0.00286446
     86      1      Na         -0.00395594     0.00224023     0.00003244
     87      1      Na          0.00584911    -0.00258224     0.00571215
     88      1      Na          0.00058167    -0.00206201     0.00159457
     89      1      Na         -0.00274730    -0.00074404    -0.00013129
     90      1      Na         -0.00467008     0.00191253    -0.00403494
     91      1      Na         -0.00216624     0.00426466    -0.00006482
     92      1      Na          0.00217214     0.00386598     0.00430743
     93      1      Na         -0.00364935     0.00453475     0.00394239
     94      1      Na         -0.00407657     0.00131324    -0.00109883
     95      1      Na         -0.00041596     0.00349527    -0.00113416
     96      1      Na          0.00321942     0.00347129    -0.00531865
     97      1      Na          0.00105245     0.00254691     0.00160929
     98      1      Na          0.00272732     0.00108936    -0.00111065
     99      1      Na          0.00533036     0.00229630     0.00519876
    100      1      Na          0.00424234    -0.00119060     0.00400277
    101      1      Na         -0.00005137    -0.00107549    -0.00314627
    102      1      Na         -0.00018028    -0.00187352    -0.00369266
    103      1      Na          0.00338222     0.00001434    -0.00382387
    104      1      Na          0.00338273    -0.00385745     0.00473720
    105      1      Na          0.00199126     0.00049941     0.00468013
    106      1      Na          0.00225539     0.00239015    -0.00194310
    107      1      Na          0.00024274     0.00412124    -0.00161614
    108      1      Na          0.00189247    -0.00003276    -0.00482799
    109      1      Na          0.00584023     0.00484205     0.00141802
    110      1      Na         -0.00077239    -0.00313715    -0.00056774
    111      1      Na         -0.00012044     0.00083556    -0.00300643
    112      1      Na         -0.00157605    -0.00120986     0.00082246
    113      1      Na         -0.00252283    -0.00206005    -0.00452036
    114      1      Na          0.00301863    -0.00518633     0.00015347
    115      1      Na         -0.00533448    -0.00013190     0.00507128
    116      1      Na          0.00102743     0.00513606     0.00127719
    117      1      Na          0.00472505    -0.00016705    -0.00367146
    118      1      Na          0.00153604     0.00061742     0.00342933
    119      1      Na          0.00499712     0.00159281     0.00243815
    120      1      Na         -0.00184825    -0.00143614     0.00274160
    121      1      Na          0.00272904    -0.00336264     0.00233893
    122      1      Na          0.00507596    -0.00126040     0.00287053
    123      1      Na          0.00423004    -0.00111030    -0.00423544
    124      1      Na          0.00254491    -0.00376679    -0.00191552
    125      1      Na         -0.00133642     0.00336911    -0.00227911
    126      1      Na         -0.00074935    -0.00329215    -0.00078428
    127      1      Na         -0.00076499     0.00117425     0.00006491
    128      1      Na          0.00277999    -0.00478919     0.00343029
 SUM OF ATOMIC FORCES           0.03623116     0.03108603     0.01336314     0.04957430

 Centre of mass motion (COM):                            x =        0.0000058400
                                                         y =        0.0000049216
                                                         z =        0.0000042002

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               13
 TIME [fs]                    =                                         6.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736111155E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.49               263.50
 ENERGY DRIFT PER ATOM [K]    =          0.132804180578E+01  -0.677672919007E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757437740E+04  -0.603756435583E+04
 KINETIC ENERGY [hartree]     =          0.202820378105E+00   0.198507822620E+00
 TEMPERATURE [K]              =                     336.197              329.048
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361099373        0.0638900627
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587690374
  Total charge density g-space grids:           0.0587690374

     1 Broy./Diag. 0.10E+00    4.7     0.00641780     -6037.5731118331 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361098693        0.0638901307
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587691054
  Total charge density g-space grids:           0.0587691054

     2 Broy./Diag. 0.10E+00    6.8     0.00005273     -6037.5554502636  1.77E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361092811        0.0638907189
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696936
  Total charge density g-space grids:           0.0587696936

     3 Broy./Diag. 0.10E+00    7.8     0.00043249     -6037.5680870665 -1.26E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361092571        0.0638907429
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587697176
  Total charge density g-space grids:           0.0587697176

     4 Broy./Diag. 0.10E+00    8.2     0.00007202     -6037.5734976536 -5.41E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361092286        0.0638907714
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587697461
  Total charge density g-space grids:           0.0587697461

     5 Broy./Diag. 0.10E+00    8.8     0.00018070     -6037.5748450469 -1.35E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361092728        0.0638907272
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587697020
  Total charge density g-space grids:           0.0587697020

     6 Broy./Diag. 0.10E+00    9.6     0.00005586     -6037.5749468410 -1.02E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093560        0.0638906440
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696187
  Total charge density g-space grids:           0.0587696187

     7 Broy./Diag. 0.10E+00   10.5     0.00011126     -6037.5738717967  1.08E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093480        0.0638906520
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696267
  Total charge density g-space grids:           0.0587696267

     8 Broy./Diag. 0.10E+00   11.6     0.00001018     -6037.5740363867 -1.65E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093060        0.0638906940
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696687
  Total charge density g-space grids:           0.0587696687

     9 Broy./Diag. 0.10E+00   12.9     0.00004541     -6037.5747342177 -6.98E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093065        0.0638906935
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696682
  Total charge density g-space grids:           0.0587696682

    10 Broy./Diag. 0.10E+00   14.2     0.00000248     -6037.5749464343 -2.12E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093134        0.0638906866
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696613
  Total charge density g-space grids:           0.0587696613

    11 Broy./Diag. 0.10E+00   14.3     0.00001277     -6037.5748197098  1.27E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093146        0.0638906854
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696602
  Total charge density g-space grids:           0.0587696602

    12 Broy./Diag. 0.10E+00   14.3     0.00000286     -6037.5747443138  7.54E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093161        0.0638906839
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696587
  Total charge density g-space grids:           0.0587696587

    13 Broy./Diag. 0.10E+00   14.2     0.00000489     -6037.5747065354  3.78E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093153        0.0638906847
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696595
  Total charge density g-space grids:           0.0587696595

    14 Broy./Diag. 0.10E+00   14.3     0.00000365     -6037.5747028190  3.72E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093146        0.0638906854
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696601
  Total charge density g-space grids:           0.0587696601

    15 Broy./Diag. 0.10E+00   14.2     0.00000276     -6037.5747127112 -9.89E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093143        0.0638906857
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696605
  Total charge density g-space grids:           0.0587696605

    16 Broy./Diag. 0.10E+00   14.2     0.00000091     -6037.5747183538 -5.64E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093137        0.0638906863
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696610
  Total charge density g-space grids:           0.0587696610

    17 Broy./Diag. 0.10E+00   14.3     0.00000168     -6037.5747271964 -8.84E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093138        0.0638906862
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696610
  Total charge density g-space grids:           0.0587696610

    18 Broy./Diag. 0.10E+00   14.2     0.00000013     -6037.5747270947  1.02E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093142        0.0638906858
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696605
  Total charge density g-space grids:           0.0587696605

    19 Broy./Diag. 0.10E+00   14.3     0.00000064     -6037.5747184640  8.63E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093142        0.0638906858
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696605
  Total charge density g-space grids:           0.0587696605

    20 Broy./Diag. 0.10E+00   14.3     0.00000003     -6037.5747152016  3.26E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9361093142        0.0638906858
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696605
  Total charge density g-space grids:           0.0587696605

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.71652201968027
  Hartree energy:                                            3418.79524944506829
  Exchange-correlation energy:                               -901.43543620744924
  Electronic entropic energy:                                  -0.02030557239226
  Fermi energy:                                                 0.04226911455386

  Total energy:                                             -6037.57471520162471

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.998227                              0.001773
       2     Na       1          9.000717                             -0.000717
       3     Na       1          8.998326                              0.001674
       4     Na       1          9.001582                             -0.001582
       5     Na       1          8.996169                              0.003831
       6     Na       1          9.001590                             -0.001590
       7     Na       1          8.995081                              0.004919
       8     Na       1          9.001265                             -0.001265
       9     Na       1          9.002061                             -0.002061
      10     Na       1          8.998100                              0.001900
      11     Na       1          9.004220                             -0.004220
      12     Na       1          9.000013                             -0.000013
      13     Na       1          9.002780                             -0.002780
      14     Na       1          8.994228                              0.005772
      15     Na       1          9.001133                             -0.001133
      16     Na       1          9.000180                             -0.000180
      17     Na       1          8.997266                              0.002734
      18     Na       1          9.001555                             -0.001555
      19     Na       1          8.998991                              0.001009
      20     Na       1          8.999466                              0.000534
      21     Na       1          9.001910                             -0.001910
      22     Na       1          8.996546                              0.003454
      23     Na       1          8.996373                              0.003627
      24     Na       1          9.003649                             -0.003649
      25     Na       1          8.998736                              0.001264
      26     Na       1          9.002462                             -0.002462
      27     Na       1          8.997469                              0.002531
      28     Na       1          9.000322                             -0.000322
      29     Na       1          8.998038                              0.001962
      30     Na       1          8.999401                              0.000599
      31     Na       1          8.998165                              0.001835
      32     Na       1          8.999600                              0.000400
      33     Na       1          8.999106                              0.000894
      34     Na       1          8.995284                              0.004716
      35     Na       1          8.998204                              0.001796
      36     Na       1          8.997815                              0.002185
      37     Na       1          9.000352                             -0.000352
      38     Na       1          8.997710                              0.002290
      39     Na       1          9.002783                             -0.002783
      40     Na       1          8.997311                              0.002689
      41     Na       1          8.998923                              0.001077
      42     Na       1          9.002376                             -0.002376
      43     Na       1          9.001505                             -0.001505
      44     Na       1          9.001427                             -0.001427
      45     Na       1          8.999962                              0.000038
      46     Na       1          9.000686                             -0.000686
      47     Na       1          8.998568                              0.001432
      48     Na       1          9.003130                             -0.003130
      49     Na       1          8.996789                              0.003211
      50     Na       1          8.999180                              0.000820
      51     Na       1          9.003693                             -0.003693
      52     Na       1          8.999160                              0.000840
      53     Na       1          9.002138                             -0.002138
      54     Na       1          8.998004                              0.001996
      55     Na       1          9.001585                             -0.001585
      56     Na       1          9.001084                             -0.001084
      57     Na       1          9.003635                             -0.003635
      58     Na       1          9.000655                             -0.000655
      59     Na       1          8.999131                              0.000869
      60     Na       1          8.999941                              0.000059
      61     Na       1          9.001582                             -0.001582
      62     Na       1          8.999631                              0.000369
      63     Na       1          9.002606                             -0.002606
      64     Na       1          8.995655                              0.004345
      65     Na       1          9.001740                             -0.001740
      66     Na       1          8.999660                              0.000340
      67     Na       1          9.000306                             -0.000306
      68     Na       1          8.999867                              0.000133
      69     Na       1          8.998550                              0.001450
      70     Na       1          8.999517                              0.000483
      71     Na       1          9.005154                             -0.005154
      72     Na       1          8.997320                              0.002680
      73     Na       1          9.003339                             -0.003339
      74     Na       1          9.000359                             -0.000359
      75     Na       1          9.000001                             -0.000001
      76     Na       1          9.002553                             -0.002553
      77     Na       1          8.997571                              0.002429
      78     Na       1          9.001860                             -0.001860
      79     Na       1          9.001388                             -0.001388
      80     Na       1          9.002248                             -0.002248
      81     Na       1          8.998955                              0.001045
      82     Na       1          8.996358                              0.003642
      83     Na       1          8.999698                              0.000302
      84     Na       1          8.999753                              0.000247
      85     Na       1          8.997111                              0.002889
      86     Na       1          8.999290                              0.000710
      87     Na       1          8.999159                              0.000841
      88     Na       1          8.999368                              0.000632
      89     Na       1          8.997986                              0.002014
      90     Na       1          9.002119                             -0.002119
      91     Na       1          8.999107                              0.000893
      92     Na       1          9.002198                             -0.002198
      93     Na       1          8.999492                              0.000508
      94     Na       1          9.000895                             -0.000895
      95     Na       1          9.000836                             -0.000836
      96     Na       1          8.996735                              0.003265
      97     Na       1          9.002738                             -0.002738
      98     Na       1          8.999223                              0.000777
      99     Na       1          8.996538                              0.003462
     100     Na       1          9.000901                             -0.000901
     101     Na       1          8.999036                              0.000964
     102     Na       1          9.001456                             -0.001456
     103     Na       1          8.998635                              0.001365
     104     Na       1          8.998556                              0.001444
     105     Na       1          9.004291                             -0.004291
     106     Na       1          8.995463                              0.004537
     107     Na       1          9.001912                             -0.001912
     108     Na       1          9.000655                             -0.000655
     109     Na       1          8.998263                              0.001737
     110     Na       1          8.997329                              0.002671
     111     Na       1          9.004384                             -0.004384
     112     Na       1          9.000244                             -0.000244
     113     Na       1          8.997988                              0.002012
     114     Na       1          9.001056                             -0.001056
     115     Na       1          9.001441                             -0.001441
     116     Na       1          9.001114                             -0.001114
     117     Na       1          9.002246                             -0.002246
     118     Na       1          9.000724                             -0.000724
     119     Na       1          9.000845                             -0.000845
     120     Na       1          9.001626                             -0.001626
     121     Na       1          9.000767                             -0.000767
     122     Na       1          9.001707                             -0.001707
     123     Na       1          9.001630                             -0.001630
     124     Na       1          9.001819                             -0.001819
     125     Na       1          9.001594                             -0.001594
     126     Na       1          8.998344                              0.001656
     127     Na       1          9.003402                             -0.003402
     128     Na       1          8.998350                              0.001650
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.005                        -0.005
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.005                        -0.005
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.002                        -0.002
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.004                        -0.004
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.005                        -0.005
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.004                        -0.004
     23       Na     1       9.000          9.005                        -0.005
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.005                        -0.005
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.003                        -0.003
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.002                        -0.002
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.002                        -0.002
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.002                        -0.002
     63       Na     1       9.000          9.002                        -0.002
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.005                        -0.005
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.002                        -0.002
     81       Na     1       9.000          9.005                        -0.005
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.005                        -0.005
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.004                        -0.004
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.005                        -0.005
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.002                        -0.002
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.002                        -0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.002                        -0.002
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.450
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9361093141        0.0638906859
  Core density on regular grids:             1151.9948789748       -0.0051210252
  Total charge density on r-space grids:        0.0587696607
  Total charge density g-space grids:           0.0587696607


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.574718581945490


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00284765    -0.00058742    -0.00353618
      2      1      Na          0.00229186    -0.00334649    -0.00313468
      3      1      Na         -0.00257801    -0.00154235    -0.00013760
      4      1      Na          0.00453403     0.00161344     0.00097594
      5      1      Na         -0.00374296    -0.00167800     0.00345403
      6      1      Na          0.00140026    -0.00166627    -0.00224603
      7      1      Na          0.00453894    -0.00210800     0.00034123
      8      1      Na          0.00232626     0.00045438    -0.00219379
      9      1      Na          0.00054181     0.00007083    -0.00024967
     10      1      Na         -0.00414168     0.00452651    -0.00247929
     11      1      Na         -0.00282807    -0.00332187    -0.00178649
     12      1      Na          0.00120070    -0.00339680    -0.00157517
     13      1      Na          0.00484208     0.00277872     0.00088110
     14      1      Na         -0.00158784    -0.00437373    -0.00022697
     15      1      Na         -0.00438180    -0.00426898     0.00445225
     16      1      Na         -0.00481871     0.00182491     0.00260883
     17      1      Na         -0.00427747     0.00164131    -0.00058695
     18      1      Na         -0.00359701     0.00234017     0.00256097
     19      1      Na          0.00225525     0.00445731    -0.00434423
     20      1      Na         -0.00191434     0.00003275     0.00213276
     21      1      Na          0.00221880     0.00507520     0.00476681
     22      1      Na          0.00021003     0.00439564    -0.00352239
     23      1      Na         -0.00207128     0.00416194    -0.00288984
     24      1      Na         -0.00161191    -0.00511911     0.00371539
     25      1      Na          0.00031177     0.00059898    -0.00166815
     26      1      Na         -0.00226486    -0.00057482    -0.00166305
     27      1      Na          0.00214814     0.00219812     0.00220426
     28      1      Na          0.00286784     0.00425849     0.00445965
     29      1      Na          0.00371012     0.00558788     0.00183804
     30      1      Na          0.00082976     0.00436433    -0.00382840
     31      1      Na         -0.00419281    -0.00185062    -0.00017542
     32      1      Na         -0.00169964     0.00158499    -0.00071308
     33      1      Na          0.00439243    -0.00105140    -0.00109396
     34      1      Na          0.00284501    -0.00065393    -0.00141385
     35      1      Na         -0.00402179     0.00116389    -0.00164045
     36      1      Na          0.00085091     0.00037542     0.00361213
     37      1      Na          0.00350897     0.00047825    -0.00282338
     38      1      Na         -0.00319491    -0.00398591     0.00173478
     39      1      Na          0.00475372    -0.00398988     0.00491279
     40      1      Na          0.00211253     0.00519906     0.00361166
     41      1      Na          0.00371542     0.00372771     0.00322465
     42      1      Na         -0.00265205     0.00019710    -0.00248511
     43      1      Na         -0.00216969    -0.00314047    -0.00286216
     44      1      Na          0.00346231    -0.00227586     0.00531424
     45      1      Na          0.00322626     0.00268864     0.00544734
     46      1      Na         -0.00405785    -0.00273619    -0.00056220
     47      1      Na          0.00186663     0.00335554     0.00484253
     48      1      Na          0.00233190    -0.00244514     0.00431596
     49      1      Na          0.00239104    -0.00445183    -0.00298580
     50      1      Na          0.00158460    -0.00284941     0.00285082
     51      1      Na          0.00206960     0.00494331     0.00519661
     52      1      Na         -0.00093916    -0.00009251    -0.00091789
     53      1      Na          0.00201801     0.00385337    -0.00003823
     54      1      Na          0.00444161     0.00408592     0.00328846
     55      1      Na          0.00246195    -0.00428606     0.00298301
     56      1      Na         -0.00102946    -0.00075370    -0.00532882
     57      1      Na         -0.00127244     0.00544243    -0.00227292
     58      1      Na         -0.00388642    -0.00337137    -0.00187846
     59      1      Na          0.00406249     0.00487737    -0.00184319
     60      1      Na          0.00294589    -0.00351058    -0.00353632
     61      1      Na         -0.00236818     0.00080655    -0.00038187
     62      1      Na          0.00219021    -0.00013972     0.00352169
     63      1      Na         -0.00455412     0.00331043    -0.00381482
     64      1      Na         -0.00009372    -0.00121963     0.00051392
     65      1      Na         -0.00074830     0.00006459     0.00165807
     66      1      Na          0.00383509    -0.00122550    -0.00158806
     67      1      Na         -0.00139659     0.00102032    -0.00122744
     68      1      Na         -0.00171803     0.00084994    -0.00271503
     69      1      Na          0.00234663     0.00360089     0.00360051
     70      1      Na         -0.00038326     0.00286221    -0.00356363
     71      1      Na          0.00101054     0.00023069     0.00324993
     72      1      Na          0.00506144    -0.00085138    -0.00292229
     73      1      Na          0.00142249     0.00294253     0.00154575
     74      1      Na         -0.00230055    -0.00226607    -0.00104313
     75      1      Na         -0.00107782    -0.00230072    -0.00269720
     76      1      Na         -0.00171348     0.00343916    -0.00324745
     77      1      Na         -0.00034504     0.00199063    -0.00430570
     78      1      Na         -0.00274810     0.00384706     0.00182014
     79      1      Na          0.00269428    -0.00398739     0.00030410
     80      1      Na          0.00358362     0.00480752    -0.00290201
     81      1      Na         -0.00255006     0.00047798    -0.00416221
     82      1      Na          0.00406093     0.00253186    -0.00033109
     83      1      Na         -0.00576946     0.00364230     0.00530618
     84      1      Na         -0.00256954    -0.00147306     0.00035863
     85      1      Na          0.00003308    -0.00323587    -0.00261689
     86      1      Na         -0.00379458     0.00199228    -0.00037085
     87      1      Na          0.00585441    -0.00316537     0.00572368
     88      1      Na          0.00023177    -0.00177225     0.00132700
     89      1      Na         -0.00336508    -0.00120719     0.00029028
     90      1      Na         -0.00451671     0.00162986    -0.00385499
     91      1      Na         -0.00186738     0.00415043     0.00037733
     92      1      Na          0.00190797     0.00372308     0.00414450
     93      1      Na         -0.00349294     0.00450791     0.00479390
     94      1      Na         -0.00392178     0.00100506    -0.00070665
     95      1      Na         -0.00000101     0.00338665    -0.00157766
     96      1      Na          0.00302472     0.00330014    -0.00518871
     97      1      Na          0.00073732     0.00233804     0.00211683
     98      1      Na          0.00253905     0.00075474    -0.00075893
     99      1      Na          0.00524888     0.00200684     0.00509078
    100      1      Na          0.00412055    -0.00081040     0.00384974
    101      1      Na          0.00039014    -0.00073374    -0.00294528
    102      1      Na         -0.00057334    -0.00157001    -0.00352242
    103      1      Na          0.00321527     0.00045459    -0.00364880
    104      1      Na          0.00321107    -0.00366790     0.00462348
    105      1      Na          0.00099312     0.00011369     0.00454313
    106      1      Na          0.00287010     0.00219967    -0.00250571
    107      1      Na         -0.00015551    -0.00466629    -0.00217988
    108      1      Na          0.00247636    -0.00046987    -0.00478815
    109      1      Na          0.00579988     0.00470591     0.00106633
    110      1      Na         -0.00119874    -0.00296289    -0.00100470
    111      1      Na         -0.00051989     0.00130604    -0.00281251
    112      1      Na         -0.00206736    -0.00169603     0.00051215
    113      1      Na         -0.00151021    -0.00173168    -0.00431026
    114      1      Na          0.00282878    -0.00509210    -0.00027884
    115      1      Na         -0.00428630    -0.00051463    -0.00436231
    116      1      Na          0.00068825     0.00513493     0.00180350
    117      1      Na          0.00462493     0.00031732    -0.00345899
    118      1      Na          0.00125854     0.00026686     0.00328244
    119      1      Na          0.00500147     0.00128533     0.00304881
    120      1      Na         -0.00232555    -0.00109562     0.00257849
    121      1      Na          0.00252360    -0.00313655     0.00206633
    122      1      Na          0.00501055    -0.00085810     0.00263529
    123      1      Na          0.00409669    -0.00070447    -0.00406487
    124      1      Na          0.00237321    -0.00443964    -0.00162223
    125      1      Na         -0.00096569     0.00320278    -0.00198342
    126      1      Na         -0.00117349    -0.00312079    -0.00123240
    127      1      Na         -0.00039329     0.00167024     0.00051056
    128      1      Na          0.00256564    -0.00462743     0.00324630
 SUM OF ATOMIC FORCES           0.05285462     0.04005999     0.00189851     0.06634771

 Centre of mass motion (COM):                            x =        0.0000060510
                                                         y =        0.0000050917
                                                         z =        0.0000042569

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               14
 TIME [fs]                    =                                         7.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736101133E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.69               262.44
 ENERGY DRIFT PER ATOM [K]    =          0.157527673279E+01  -0.516747943879E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757471858E+04  -0.603756509603E+04
 KINETIC ENERGY [hartree]     =          0.205888757908E+00   0.199035032283E+00
 TEMPERATURE [K]              =                     341.283              329.922
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366287889        0.0633712111
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582473681
  Total charge density g-space grids:           0.0582473681

     1 Broy./Diag. 0.10E+00    4.7     0.00657154     -6037.5735113197 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366287164        0.0633712836
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582474405
  Total charge density g-space grids:           0.0582474405

     2 Broy./Diag. 0.10E+00    6.9     0.00005512     -6037.5572568712  1.63E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366280869        0.0633719131
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480700
  Total charge density g-space grids:           0.0582480700

     3 Broy./Diag. 0.10E+00    7.8     0.00045244     -6037.5689431562 -1.17E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366280611        0.0633719389
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480958
  Total charge density g-space grids:           0.0582480958

     4 Broy./Diag. 0.10E+00    8.2     0.00007350     -6037.5739366368 -4.99E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366280289        0.0633719711
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582481280
  Total charge density g-space grids:           0.0582481280

     5 Broy./Diag. 0.10E+00    8.8     0.00018782     -6037.5751558502 -1.22E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366280740        0.0633719260
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480829
  Total charge density g-space grids:           0.0582480829

     6 Broy./Diag. 0.10E+00    9.6     0.00005996     -6037.5752702330 -1.14E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281573        0.0633718427
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582479996
  Total charge density g-space grids:           0.0582479996

     7 Broy./Diag. 0.10E+00   10.5     0.00011621     -6037.5743485288  9.22E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281496        0.0633718504
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480073
  Total charge density g-space grids:           0.0582480073

     8 Broy./Diag. 0.10E+00   11.6     0.00001052     -6037.5745379561 -1.89E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281097        0.0633718903
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480472
  Total charge density g-space grids:           0.0582480472

     9 Broy./Diag. 0.10E+00   12.8     0.00004565     -6037.5751708639 -6.33E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281101        0.0633718899
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480468
  Total charge density g-space grids:           0.0582480468

    10 Broy./Diag. 0.10E+00   14.2     0.00000261     -6037.5753705820 -2.00E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281160        0.0633718840
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480409
  Total charge density g-space grids:           0.0582480409

    11 Broy./Diag. 0.10E+00   14.2     0.00001366     -6037.5752616922  1.09E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281173        0.0633718827
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480396
  Total charge density g-space grids:           0.0582480396

    12 Broy./Diag. 0.10E+00   14.2     0.00000308     -6037.5751934950  6.82E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281189        0.0633718811
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480380
  Total charge density g-space grids:           0.0582480380

    13 Broy./Diag. 0.10E+00   14.2     0.00000495     -6037.5751566785  3.68E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281182        0.0633718818
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480387
  Total charge density g-space grids:           0.0582480387

    14 Broy./Diag. 0.10E+00   14.2     0.00000363     -6037.5751516146  5.06E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281177        0.0633718823
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480392
  Total charge density g-space grids:           0.0582480392

    15 Broy./Diag. 0.10E+00   14.2     0.00000279     -6037.5751593514 -7.74E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281173        0.0633718827
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480396
  Total charge density g-space grids:           0.0582480396

    16 Broy./Diag. 0.10E+00   14.2     0.00000090     -6037.5751638317 -4.48E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281167        0.0633718833
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480402
  Total charge density g-space grids:           0.0582480402

    17 Broy./Diag. 0.10E+00   14.3     0.00000176     -6037.5751721120 -8.28E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281168        0.0633718832
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480401
  Total charge density g-space grids:           0.0582480401

    18 Broy./Diag. 0.10E+00   14.2     0.00000012     -6037.5751718998  2.12E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281172        0.0633718828
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480397
  Total charge density g-space grids:           0.0582480397

    19 Broy./Diag. 0.10E+00   14.2     0.00000064     -6037.5751638462  8.05E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281172        0.0633718828
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480397
  Total charge density g-space grids:           0.0582480397

    20 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5751606876  3.16E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9366281172        0.0633718828
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480397
  Total charge density g-space grids:           0.0582480397

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.71789658031230
  Hartree energy:                                            3418.79410190565613
  Exchange-correlation energy:                               -901.43614462625715
  Electronic entropic energy:                                  -0.02026966077563
  Fermi energy:                                                 0.04226630632338

  Total energy:                                             -6037.57516068760651

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.998119                              0.001881
       2     Na       1          9.000760                             -0.000760
       3     Na       1          8.998228                              0.001772
       4     Na       1          9.001751                             -0.001751
       5     Na       1          8.995961                              0.004039
       6     Na       1          9.001687                             -0.001687
       7     Na       1          8.994746                              0.005254
       8     Na       1          9.001400                             -0.001400
       9     Na       1          9.002175                             -0.002175
      10     Na       1          8.998002                              0.001998
      11     Na       1          9.004569                             -0.004569
      12     Na       1          9.000023                             -0.000023
      13     Na       1          9.002987                             -0.002987
      14     Na       1          8.993741                              0.006259
      15     Na       1          9.001249                             -0.001249
      16     Na       1          9.000235                             -0.000235
      17     Na       1          8.997046                              0.002954
      18     Na       1          9.001641                             -0.001641
      19     Na       1          8.998846                              0.001154
      20     Na       1          8.999411                              0.000589
      21     Na       1          9.002120                             -0.002120
      22     Na       1          8.996234                              0.003766
      23     Na       1          8.996142                              0.003858
      24     Na       1          9.004008                             -0.004008
      25     Na       1          8.998680                              0.001320
      26     Na       1          9.002649                             -0.002649
      27     Na       1          8.997301                              0.002699
      28     Na       1          9.000273                             -0.000273
      29     Na       1          8.997861                              0.002139
      30     Na       1          8.999375                              0.000625
      31     Na       1          8.998046                              0.001954
      32     Na       1          8.999557                              0.000443
      33     Na       1          8.999056                              0.000944
      34     Na       1          8.994898                              0.005102
      35     Na       1          8.998127                              0.001873
      36     Na       1          8.997613                              0.002387
      37     Na       1          9.000413                             -0.000413
      38     Na       1          8.997548                              0.002452
      39     Na       1          9.002947                             -0.002947
      40     Na       1          8.997114                              0.002886
      41     Na       1          8.998707                              0.001293
      42     Na       1          9.002538                             -0.002538
      43     Na       1          9.001609                             -0.001609
      44     Na       1          9.001459                             -0.001459
      45     Na       1          8.999993                              0.000007
      46     Na       1          9.000690                             -0.000690
      47     Na       1          8.998462                              0.001538
      48     Na       1          9.003327                             -0.003327
      49     Na       1          8.996575                              0.003425
      50     Na       1          8.999027                              0.000973
      51     Na       1          9.003934                             -0.003934
      52     Na       1          8.999092                              0.000908
      53     Na       1          9.002347                             -0.002347
      54     Na       1          8.997822                              0.002178
      55     Na       1          9.001781                             -0.001781
      56     Na       1          9.001130                             -0.001130
      57     Na       1          9.003939                             -0.003939
      58     Na       1          9.000750                             -0.000750
      59     Na       1          8.999095                              0.000905
      60     Na       1          8.999895                              0.000105
      61     Na       1          9.001703                             -0.001703
      62     Na       1          8.999561                              0.000439
      63     Na       1          9.002731                             -0.002731
      64     Na       1          8.995308                              0.004692
      65     Na       1          9.001903                             -0.001903
      66     Na       1          8.999643                              0.000357
      67     Na       1          9.000409                             -0.000409
      68     Na       1          8.999908                              0.000092
      69     Na       1          8.998422                              0.001578
      70     Na       1          8.999569                              0.000431
      71     Na       1          9.005628                             -0.005628
      72     Na       1          8.997066                              0.002934
      73     Na       1          9.003604                             -0.003604
      74     Na       1          9.000380                             -0.000380
      75     Na       1          8.999996                              0.000004
      76     Na       1          9.002781                             -0.002781
      77     Na       1          8.997474                              0.002526
      78     Na       1          9.002031                             -0.002031
      79     Na       1          9.001495                             -0.001495
      80     Na       1          9.002346                             -0.002346
      81     Na       1          8.998969                              0.001031
      82     Na       1          8.996066                              0.003934
      83     Na       1          8.999684                              0.000316
      84     Na       1          8.999784                              0.000216
      85     Na       1          8.996853                              0.003147
      86     Na       1          8.999239                              0.000761
      87     Na       1          8.999120                              0.000880
      88     Na       1          8.999313                              0.000687
      89     Na       1          8.997897                              0.002103
      90     Na       1          9.002217                             -0.002217
      91     Na       1          8.999040                              0.000960
      92     Na       1          9.002351                             -0.002351
      93     Na       1          8.999480                              0.000520
      94     Na       1          9.000941                             -0.000941
      95     Na       1          9.000906                             -0.000906
      96     Na       1          8.996463                              0.003537
      97     Na       1          9.003004                             -0.003004
      98     Na       1          8.999136                              0.000864
      99     Na       1          8.996274                              0.003726
     100     Na       1          9.000886                             -0.000886
     101     Na       1          8.998943                              0.001057
     102     Na       1          9.001563                             -0.001563
     103     Na       1          8.998506                              0.001494
     104     Na       1          8.998400                              0.001600
     105     Na       1          9.004699                             -0.004699
     106     Na       1          8.995084                              0.004916
     107     Na       1          9.002061                             -0.002061
     108     Na       1          9.000685                             -0.000685
     109     Na       1          8.998065                              0.001935
     110     Na       1          8.997148                              0.002852
     111     Na       1          9.004661                             -0.004661
     112     Na       1          9.000295                             -0.000295
     113     Na       1          8.997911                              0.002089
     114     Na       1          9.001124                             -0.001124
     115     Na       1          9.001583                             -0.001583
     116     Na       1          9.001222                             -0.001222
     117     Na       1          9.002300                             -0.002300
     118     Na       1          9.000783                             -0.000783
     119     Na       1          9.000909                             -0.000909
     120     Na       1          9.001697                             -0.001697
     121     Na       1          9.000809                             -0.000809
     122     Na       1          9.001815                             -0.001815
     123     Na       1          9.001710                             -0.001710
     124     Na       1          9.001973                             -0.001973
     125     Na       1          9.001663                             -0.001663
     126     Na       1          8.998227                              0.001773
     127     Na       1          9.003683                             -0.003683
     128     Na       1          8.998188                              0.001812
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.005                        -0.005
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.005                        -0.005
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.002                        -0.002
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.005                        -0.005
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.005                        -0.005
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.005                        -0.005
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.002                        -0.002
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.001                        -0.001
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.002                        -0.002
     63       Na     1       9.000          9.002                        -0.002
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.005                        -0.005
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.002                        -0.002
     81       Na     1       9.000          9.005                        -0.005
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.005                        -0.005
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.004                        -0.004
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.005                        -0.005
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.005                        -0.005
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.002                        -0.002
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.002                        -0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.002                        -0.002
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.451
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9366281171        0.0633718829
  Core density on regular grids:             1151.9948761569       -0.0051238431
  Total charge density on r-space grids:        0.0582480399
  Total charge density g-space grids:           0.0582480399


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.575163815134147


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00341198    -0.00020876    -0.00342563
      2      1      Na          0.00203259    -0.00313726    -0.00291996
      3      1      Na         -0.00235224    -0.00124146     0.00026043
      4      1      Na          0.00376744     0.00205155     0.00062629
      5      1      Na          0.00527060    -0.00137690     0.00332375
      6      1      Na          0.00112098    -0.00138911    -0.00272594
      7      1      Na          0.00442189    -0.00182952    -0.00002410
      8      1      Na          0.00286044     0.00089822    -0.00194196
      9      1      Na          0.00095587    -0.00030213     0.00011477
     10      1      Na         -0.00389586     0.00370040    -0.00218965
     11      1      Na         -0.00264808    -0.00393015    -0.00151360
     12      1      Na          0.00087887    -0.00323605    -0.00203805
     13      1      Na          0.00475354     0.00255153     0.00136980
     14      1      Na         -0.00126962    -0.00424837    -0.00063359
     15      1      Na         -0.00429678     0.00544534     0.00440554
     16      1      Na          0.00410192     0.00150873     0.00234546
     17      1      Na         -0.00421871     0.00215757    -0.00103849
     18      1      Na         -0.00340931     0.00209824     0.00231660
     19      1      Na          0.00197251     0.00431927    -0.00417101
     20      1      Na         -0.00164349    -0.00032447     0.00190070
     21      1      Na          0.00191997     0.00487045     0.00395298
     22      1      Na          0.00063696     0.00429734    -0.00332136
     23      1      Na         -0.00258911     0.00406788    -0.00264807
     24      1      Na         -0.00056793    -0.00499336     0.00355781
     25      1      Na          0.00070581     0.00028061    -0.00140694
     26      1      Na         -0.00282559    -0.00099758    -0.00218773
     27      1      Na          0.00191357     0.00272873     0.00197687
     28      1      Na          0.00264274     0.00413878     0.00432029
     29      1      Na          0.00438780     0.00564473     0.00155873
     30      1      Na          0.00127196     0.00427716    -0.00365374
     31      1      Na         -0.00411465    -0.00233004    -0.00057343
     32      1      Na         -0.00142426     0.00133871    -0.00109902
     33      1      Na          0.00367275    -0.00149582    -0.00152440
     34      1      Na          0.00265274    -0.00028649    -0.00108744
     35      1      Na          0.00475210     0.00081365    -0.00131240
     36      1      Na          0.00130431     0.00081397     0.00351272
     37      1      Na          0.00414973     0.00009021    -0.00264042
     38      1      Na         -0.00303557    -0.00469133     0.00147613
     39      1      Na          0.00461373    -0.00383389     0.00480441
     40      1      Na          0.00264673     0.00515177     0.00343310
     41      1      Na          0.00356797     0.00358046     0.00384016
     42      1      Na         -0.00242045     0.00061691    -0.00224936
     43      1      Na         -0.00188718    -0.00291669    -0.00261810
     44      1      Na          0.00327398    -0.00197868     0.00521915
     45      1      Na          0.00389010     0.00330156     0.00550534
     46      1      Na         -0.00389309    -0.00248831    -0.00015761
     47      1      Na          0.00154634     0.00310345    -0.00414896
     48      1      Na          0.00209632    -0.00297913     0.00426662
     49      1      Na          0.00294657    -0.00434481    -0.00276718
     50      1      Na          0.00128407    -0.00259496     0.00262415
     51      1      Na          0.00178546     0.00482474     0.00508267
     52      1      Na         -0.00137266     0.00031165    -0.00135083
     53      1      Na          0.00172019     0.00308532    -0.00040223
     54      1      Na          0.00430627     0.00394895     0.00310929
     55      1      Na          0.00302857    -0.00419419     0.00364221
     56      1      Na         -0.00065512    -0.00035104    -0.00528454
     57      1      Na         -0.00174801     0.00542934    -0.00200430
     58      1      Na         -0.00464557    -0.00322497    -0.00243866
     59      1      Na          0.00391225     0.00482303    -0.00233714
     60      1      Na          0.00272932    -0.00328086    -0.00332764
     61      1      Na         -0.00214108     0.00049137    -0.00076021
     62      1      Na          0.00194101     0.00029307     0.00336771
     63      1      Na         -0.00439409     0.00313226    -0.00360862
     64      1      Na         -0.00046209    -0.00089510     0.00019119
     65      1      Na         -0.00038729    -0.00032256     0.00213424
     66      1      Na          0.00374292    -0.00088766    -0.00206472
     67      1      Na         -0.00109169     0.00069816    -0.00166010
     68      1      Na         -0.00224491     0.00052386    -0.00330180
     69      1      Na          0.00209843     0.00341210     0.00342887
     70      1      Na         -0.00076844     0.00260279    -0.00274022
     71      1      Na          0.00068340    -0.00014423     0.00248239
     72      1      Na          0.00498278    -0.00046729    -0.00265859
     73      1      Na          0.00114716     0.00354294     0.00126010
     74      1      Na         -0.00205969    -0.00275985    -0.00071371
     75      1      Na         -0.00072917    -0.00204241    -0.00246318
     76      1      Na         -0.00139493     0.00411218    -0.00309519
     77      1      Na          0.00007213     0.00256203     0.00466069
     78      1      Na         -0.00249980     0.00373412     0.00233958
     79      1      Na          0.00249037    -0.00383947     0.00074682
     80      1      Na          0.00335855     0.00399319    -0.00261336
     81      1      Na         -0.00226534     0.00010434     0.00471616
     82      1      Na         -0.00475150     0.00233564     0.00007902
     83      1      Na         -0.00575441     0.00442569     0.00522317
     84      1      Na         -0.00235313    -0.00190925     0.00000305
     85      1      Na          0.00045085    -0.00303296    -0.00236741
     86      1      Na         -0.00363203     0.00174375    -0.00076837
     87      1      Na          0.00585000    -0.00384760     0.00573153
     88      1      Na         -0.00011836    -0.00148472     0.00105973
     89      1      Na         -0.00402497    -0.00169518     0.00073856
     90      1      Na         -0.00436014     0.00134404    -0.00367103
     91      1      Na         -0.00155734     0.00403964     0.00082403
     92      1      Na          0.00163590     0.00357406     0.00399232
     93      1      Na         -0.00328825     0.00439321    -0.00468537
     94      1      Na         -0.00376591     0.00069405    -0.00032199
     95      1      Na          0.00042613     0.00328608    -0.00202796
     96      1      Na          0.00281837     0.00311741    -0.00506181
     97      1      Na          0.00041282     0.00212835     0.00261292
     98      1      Na          0.00235050     0.00041891    -0.00040933
     99      1      Na          0.00516209     0.00170502     0.00497518
    100      1      Na          0.00400670    -0.00042641     0.00369714
    101      1      Na          0.00082947    -0.00038183    -0.00274451
    102      1      Na         -0.00095734    -0.00126213    -0.00335633
    103      1      Na          0.00304834     0.00088545    -0.00346018
    104      1      Na          0.00303326    -0.00347218     0.00450648
    105      1      Na         -0.00003271    -0.00027267     0.00444155
    106      1      Na          0.00353170     0.00199833    -0.00309488
    107      1      Na         -0.00054061    -0.00390548    -0.00263955
    108      1      Na          0.00307443    -0.00093312    -0.00476193
    109      1      Na          0.00575079     0.00457888     0.00070531
    110      1      Na         -0.00162639    -0.00279067    -0.00143939
    111      1      Na         -0.00092401     0.00178180    -0.00262262
    112      1      Na         -0.00257792    -0.00220026     0.00018051
    113      1      Na         -0.00045959    -0.00140075    -0.00413351
    114      1      Na          0.00263066    -0.00499530    -0.00071553
    115      1      Na         -0.00336916    -0.00087913    -0.00346579
    116      1      Na          0.00033575     0.00515584     0.00232966
    117      1      Na          0.00452433     0.00078321    -0.00324752
    118      1      Na          0.00097600    -0.00008917     0.00313285
    119      1      Na          0.00501571     0.00096746     0.00368404
    120      1      Na         -0.00280877    -0.00074435     0.00241851
    121      1      Na          0.00230040    -0.00290853     0.00179237
    122      1      Na          0.00493978    -0.00045203     0.00239527
    123      1      Na          0.00395800    -0.00028905    -0.00389627
    124      1      Na          0.00214381     0.00442694    -0.00128988
    125      1      Na         -0.00059257     0.00303173    -0.00168571
    126      1      Na         -0.00160584    -0.00294762    -0.00168254
    127      1      Na         -0.00000509     0.00217906     0.00096325
    128      1      Na          0.00234357    -0.00446329     0.00305869
 SUM OF ATOMIC FORCES           0.06969121     0.05811863     0.00002624     0.09074492

 Centre of mass motion (COM):                            x =        0.0000063693
                                                         y =        0.0000053500
                                                         z =        0.0000043172

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               15
 TIME [fs]                    =                                         7.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736096663E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.08               261.48
 ENERGY DRIFT PER ATOM [K]    =          0.168554468355E+01  -0.369928435383E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757516382E+04  -0.603756576722E+04
 KINETIC ENERGY [hartree]     =          0.211890657582E+00   0.199892073970E+00
 TEMPERATURE [K]              =                     351.232              331.343
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370943769        0.0629056231
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577835146
  Total charge density g-space grids:           0.0577835146

     1 Broy./Diag. 0.10E+00    4.7     0.00652483     -6037.5738597385 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370942957        0.0629057043
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577835958
  Total charge density g-space grids:           0.0577835958

     2 Broy./Diag. 0.10E+00    6.9     0.00004787     -6037.5556422280  1.82E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370935802        0.0629064198
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577843113
  Total charge density g-space grids:           0.0577843113

     3 Broy./Diag. 0.10E+00    7.8     0.00040705     -6037.5687792259 -1.31E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370935547        0.0629064453
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577843368
  Total charge density g-space grids:           0.0577843368

     4 Broy./Diag. 0.10E+00    8.2     0.00007373     -6037.5743306630 -5.55E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370935249        0.0629064751
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577843666
  Total charge density g-space grids:           0.0577843666

     5 Broy./Diag. 0.10E+00    8.9     0.00019758     -6037.5755307570 -1.20E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370935772        0.0629064228
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577843143
  Total charge density g-space grids:           0.0577843143

     6 Broy./Diag. 0.10E+00   10.4     0.00006030     -6037.5755866603 -5.59E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936654        0.0629063346
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842261
  Total charge density g-space grids:           0.0577842261

     7 Broy./Diag. 0.10E+00   10.5     0.00010659     -6037.5746079959  9.79E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936565        0.0629063435
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842350
  Total charge density g-space grids:           0.0577842350

     8 Broy./Diag. 0.10E+00   11.6     0.00001092     -6037.5748299116 -2.22E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936132        0.0629063868
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842783
  Total charge density g-space grids:           0.0577842783

     9 Broy./Diag. 0.10E+00   12.8     0.00004529     -6037.5755343527 -7.04E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936137        0.0629063863
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842778
  Total charge density g-space grids:           0.0577842778

    10 Broy./Diag. 0.10E+00   14.2     0.00000262     -6037.5757582193 -2.24E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936202        0.0629063798
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842712
  Total charge density g-space grids:           0.0577842712

    11 Broy./Diag. 0.10E+00   14.1     0.00001389     -6037.5756357418  1.22E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936216        0.0629063784
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842699
  Total charge density g-space grids:           0.0577842699

    12 Broy./Diag. 0.10E+00   14.2     0.00000290     -6037.5755601692  7.56E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936233        0.0629063767
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842682
  Total charge density g-space grids:           0.0577842682

    13 Broy./Diag. 0.10E+00   14.3     0.00000480     -6037.5755197486  4.04E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936227        0.0629063773
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842688
  Total charge density g-space grids:           0.0577842688

    14 Broy./Diag. 0.10E+00   14.3     0.00000370     -6037.5755137035  6.05E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936221        0.0629063779
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842694
  Total charge density g-space grids:           0.0577842694

    15 Broy./Diag. 0.10E+00   14.3     0.00000282     -6037.5755217523 -8.05E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936217        0.0629063783
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842698
  Total charge density g-space grids:           0.0577842698

    16 Broy./Diag. 0.10E+00   14.3     0.00000092     -6037.5755264811 -4.73E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936210        0.0629063790
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842705
  Total charge density g-space grids:           0.0577842705

    17 Broy./Diag. 0.10E+00   14.3     0.00000176     -6037.5755354744 -8.99E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936211        0.0629063789
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842704
  Total charge density g-space grids:           0.0577842704

    18 Broy./Diag. 0.10E+00   14.2     0.00000013     -6037.5755351386  3.36E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936215        0.0629063785
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842700
  Total charge density g-space grids:           0.0577842700

    19 Broy./Diag. 0.10E+00   14.2     0.00000065     -6037.5755262855  8.85E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936215        0.0629063785
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842700
  Total charge density g-space grids:           0.0577842700

    20 Broy./Diag. 0.10E+00   14.2     0.00000004     -6037.5755228563  3.43E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9370936215        0.0629063785
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842700
  Total charge density g-space grids:           0.0577842700

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.71968405067764
  Hartree energy:                                            3418.79268606966343
  Exchange-correlation energy:                               -901.43691688238937
  Electronic entropic energy:                                  -0.02023120771518
  Fermi energy:                                                 0.04226332021435

  Total energy:                                             -6037.57552285629208

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.997980                              0.002020
       2     Na       1          9.000805                             -0.000805
       3     Na       1          8.998128                              0.001872
       4     Na       1          9.001937                             -0.001937
       5     Na       1          8.995702                              0.004298
       6     Na       1          9.001777                             -0.001777
       7     Na       1          8.994431                              0.005569
       8     Na       1          9.001554                             -0.001554
       9     Na       1          9.002266                             -0.002266
      10     Na       1          8.997914                              0.002086
      11     Na       1          9.004909                             -0.004909
      12     Na       1          9.000044                             -0.000044
      13     Na       1          9.003157                             -0.003157
      14     Na       1          8.993264                              0.006736
      15     Na       1          9.001359                             -0.001359
      16     Na       1          9.000298                             -0.000298
      17     Na       1          8.996828                              0.003172
      18     Na       1          9.001737                             -0.001737
      19     Na       1          8.998734                              0.001266
      20     Na       1          8.999347                              0.000653
      21     Na       1          9.002335                             -0.002335
      22     Na       1          8.995909                              0.004091
      23     Na       1          8.995927                              0.004073
      24     Na       1          9.004389                             -0.004389
      25     Na       1          8.998620                              0.001380
      26     Na       1          9.002854                             -0.002854
      27     Na       1          8.997130                              0.002870
      28     Na       1          9.000247                             -0.000247
      29     Na       1          8.997637                              0.002363
      30     Na       1          8.999362                              0.000638
      31     Na       1          8.997940                              0.002060
      32     Na       1          8.999508                              0.000492
      33     Na       1          8.999040                              0.000960
      34     Na       1          8.994514                              0.005486
      35     Na       1          8.998041                              0.001959
      36     Na       1          8.997433                              0.002567
      37     Na       1          9.000453                             -0.000453
      38     Na       1          8.997361                              0.002639
      39     Na       1          9.003091                             -0.003091
      40     Na       1          8.996925                              0.003075
      41     Na       1          8.998502                              0.001498
      42     Na       1          9.002645                             -0.002645
      43     Na       1          9.001723                             -0.001723
      44     Na       1          9.001454                             -0.001454
      45     Na       1          8.999985                              0.000015
      46     Na       1          9.000676                             -0.000676
      47     Na       1          8.998366                              0.001634
      48     Na       1          9.003506                             -0.003506
      49     Na       1          8.996365                              0.003635
      50     Na       1          8.998841                              0.001159
      51     Na       1          9.004233                             -0.004233
      52     Na       1          8.999029                              0.000971
      53     Na       1          9.002503                             -0.002503
      54     Na       1          8.997658                              0.002342
      55     Na       1          9.002008                             -0.002008
      56     Na       1          9.001178                             -0.001178
      57     Na       1          9.004266                             -0.004266
      58     Na       1          9.000769                             -0.000769
      59     Na       1          8.999071                              0.000929
      60     Na       1          8.999805                              0.000195
      61     Na       1          9.001805                             -0.001805
      62     Na       1          8.999486                              0.000514
      63     Na       1          9.002861                             -0.002861
      64     Na       1          8.994936                              0.005064
      65     Na       1          9.002104                             -0.002104
      66     Na       1          8.999624                              0.000376
      67     Na       1          9.000512                             -0.000512
      68     Na       1          9.000003                             -0.000003
      69     Na       1          8.998258                              0.001742
      70     Na       1          8.999636                              0.000364
      71     Na       1          9.006105                             -0.006105
      72     Na       1          8.996799                              0.003201
      73     Na       1          9.003922                             -0.003922
      74     Na       1          9.000368                             -0.000368
      75     Na       1          8.999995                              0.000005
      76     Na       1          9.002946                             -0.002946
      77     Na       1          8.997307                              0.002693
      78     Na       1          9.002210                             -0.002210
      79     Na       1          9.001620                             -0.001620
      80     Na       1          9.002436                             -0.002436
      81     Na       1          8.999006                              0.000994
      82     Na       1          8.995765                              0.004235
      83     Na       1          8.999693                              0.000307
      84     Na       1          8.999837                              0.000163
      85     Na       1          8.996535                              0.003465
      86     Na       1          8.999203                              0.000797
      87     Na       1          8.999117                              0.000883
      88     Na       1          8.999256                              0.000744
      89     Na       1          8.997834                              0.002166
      90     Na       1          9.002329                             -0.002329
      91     Na       1          8.998962                              0.001038
      92     Na       1          9.002500                             -0.002500
      93     Na       1          8.999460                              0.000540
      94     Na       1          9.000995                             -0.000995
      95     Na       1          9.000982                             -0.000982
      96     Na       1          8.996180                              0.003820
      97     Na       1          9.003256                             -0.003256
      98     Na       1          8.999022                              0.000978
      99     Na       1          8.996049                              0.003951
     100     Na       1          9.000872                             -0.000872
     101     Na       1          8.998876                              0.001124
     102     Na       1          9.001669                             -0.001669
     103     Na       1          8.998393                              0.001607
     104     Na       1          8.998229                              0.001771
     105     Na       1          9.005105                             -0.005105
     106     Na       1          8.994685                              0.005315
     107     Na       1          9.002290                             -0.002290
     108     Na       1          9.000716                             -0.000716
     109     Na       1          8.997845                              0.002155
     110     Na       1          8.996957                              0.003043
     111     Na       1          9.004969                             -0.004969
     112     Na       1          9.000356                             -0.000356
     113     Na       1          8.997855                              0.002145
     114     Na       1          9.001181                             -0.001181
     115     Na       1          9.001809                             -0.001809
     116     Na       1          9.001376                             -0.001376
     117     Na       1          9.002334                             -0.002334
     118     Na       1          9.000846                             -0.000846
     119     Na       1          9.000989                             -0.000989
     120     Na       1          9.001758                             -0.001758
     121     Na       1          9.000851                             -0.000851
     122     Na       1          9.001931                             -0.001931
     123     Na       1          9.001786                             -0.001786
     124     Na       1          9.002112                             -0.002112
     125     Na       1          9.001716                             -0.001716
     126     Na       1          8.998119                              0.001881
     127     Na       1          9.003969                             -0.003969
     128     Na       1          8.998025                              0.001975
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.005                        -0.005
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.005                        -0.005
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.002                        -0.002
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.004                        -0.004
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.005                        -0.005
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.005                        -0.005
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.005                        -0.005
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.002                        -0.002
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.001                        -0.001
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.002                        -0.002
     63       Na     1       9.000          9.002                        -0.002
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.005                        -0.005
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.002                        -0.002
     81       Na     1       9.000          9.006                        -0.006
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.005                        -0.005
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.005                        -0.005
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.005                        -0.005
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.002                        -0.002
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.004                        -0.004
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.002                        -0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.002                        -0.002
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.452
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9370936214        0.0629063786
  Core density on regular grids:             1151.9948778915       -0.0051221085
  Total charge density on r-space grids:        0.0577842701
  Total charge density g-space grids:           0.0577842701


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.575526347971390


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00399291     0.00017605    -0.00331595
      2      1      Na          0.00177050    -0.00293320    -0.00270758
      3      1      Na         -0.00213479    -0.00094742     0.00065013
      4      1      Na          0.00305721     0.00247439     0.00028444
      5      1      Na          0.00452390    -0.00104299     0.00308952
      6      1      Na          0.00083154    -0.00110222    -0.00321081
      7      1      Na          0.00431233    -0.00155376    -0.00038834
      8      1      Na          0.00341105     0.00134873    -0.00167461
      9      1      Na          0.00137610    -0.00068103     0.00048792
     10      1      Na         -0.00367096     0.00293875    -0.00190650
     11      1      Na         -0.00246968    -0.00457958    -0.00122668
     12      1      Na          0.00055552    -0.00307999    -0.00249171
     13      1      Na          0.00466192     0.00232702     0.00183979
     14      1      Na         -0.00094790    -0.00412804    -0.00103502
     15      1      Na         -0.00406649     0.00454402     0.00421754
     16      1      Na          0.00335268     0.00120457     0.00208741
     17      1      Na         -0.00416276     0.00266813    -0.00147903
     18      1      Na         -0.00321874     0.00185476     0.00206391
     19      1      Na          0.00168265     0.00417491    -0.00399956
     20      1      Na         -0.00137761    -0.00067678     0.00165823
     21      1      Na          0.00161870     0.00468993     0.00318162
     22      1      Na          0.00104891     0.00420407    -0.00310286
     23      1      Na         -0.00312009     0.00397822    -0.00241165
     24      1      Na          0.00048311    -0.00489855     0.00342104
     25      1      Na          0.00109803    -0.00003835    -0.00114456
     26      1      Na         -0.00342018    -0.00142473    -0.00272807
     27      1      Na          0.00166773     0.00325706     0.00174840
     28      1      Na          0.00241512     0.00401724     0.00418194
     29      1      Na          0.00509851     0.00571034     0.00126760
     30      1      Na          0.00170911     0.00419227    -0.00347988
     31      1      Na         -0.00403946    -0.00280815    -0.00097103
     32      1      Na         -0.00115218     0.00109559    -0.00148119
     33      1      Na          0.00298933    -0.00192561    -0.00194529
     34      1      Na          0.00246549     0.00007338    -0.00077744
     35      1      Na          0.00403938     0.00046002    -0.00097384
     36      1      Na          0.00175766     0.00124967     0.00341606
     37      1      Na          0.00483965    -0.00030870    -0.00245188
     38      1      Na         -0.00277002     0.00426545     0.00115985
     39      1      Na          0.00447340    -0.00367180     0.00469175
     40      1      Na          0.00320566     0.00509816     0.00326493
     41      1      Na          0.00343278     0.00344692     0.00449723
     42      1      Na         -0.00219320     0.00102433    -0.00201872
     43      1      Na         -0.00160356    -0.00270029    -0.00238067
     44      1      Na          0.00308361    -0.00167522     0.00510452
     45      1      Na          0.00472129     0.00407148     0.00554866
     46      1      Na         -0.00373124    -0.00224386     0.00024956
     47      1      Na          0.00123395     0.00284616    -0.00335137
     48      1      Na          0.00186147    -0.00352706     0.00422909
     49      1      Na          0.00352065    -0.00424696    -0.00256011
     50      1      Na          0.00098550    -0.00234095     0.00239876
     51      1      Na          0.00149553     0.00469938     0.00496512
     52      1      Na         -0.00182000     0.00073396    -0.00179056
     53      1      Na          0.00143795     0.00234855    -0.00074432
     54      1      Na          0.00416808     0.00381131     0.00292292
     55      1      Na          0.00370364    -0.00408597     0.00443414
     56      1      Na         -0.00028119     0.00004711    -0.00524168
     57      1      Na         -0.00221325     0.00542190    -0.00172992
     58      1      Na          0.00467576    -0.00294374    -0.00289755
     59      1      Na          0.00374147     0.00477015    -0.00284258
     60      1      Na          0.00250620    -0.00304888    -0.00311846
     61      1      Na         -0.00191778     0.00017511    -0.00113269
     62      1      Na          0.00169176     0.00071542     0.00322155
     63      1      Na         -0.00423174     0.00295387    -0.00340187
     64      1      Na         -0.00082578    -0.00056468    -0.00013020
     65      1      Na         -0.00001670    -0.00072196     0.00262318
     66      1      Na          0.00365744    -0.00054105    -0.00254206
     67      1      Na         -0.00078066     0.00036871    -0.00209321
     68      1      Na         -0.00277426     0.00018087    -0.00393647
     69      1      Na          0.00184693     0.00322193     0.00325564
     70      1      Na         -0.00113863     0.00236142    -0.00192583
     71      1      Na          0.00036622    -0.00049966     0.00172616
     72      1      Na          0.00490472    -0.00008676    -0.00239447
     73      1      Na          0.00085995     0.00419737     0.00095910
     74      1      Na         -0.00181972    -0.00326148    -0.00037309
     75      1      Na         -0.00038598    -0.00180994    -0.00223999
     76      1      Na         -0.00105094    -0.00490112    -0.00288300
     77      1      Na          0.00048004     0.00303559     0.00398489
     78      1      Na         -0.00225113     0.00362934     0.00286597
     79      1      Na          0.00228140    -0.00370027     0.00118226
     80      1      Na          0.00314212     0.00324103    -0.00233017
     81      1      Na         -0.00195212    -0.00025425     0.00399319
     82      1      Na         -0.00399305     0.00207365     0.00045038
     83      1      Na         -0.00574359     0.00539301     0.00514958
     84      1      Na         -0.00212916    -0.00234556    -0.00035260
     85      1      Na          0.00086185    -0.00283450    -0.00211759
     86      1      Na         -0.00347267     0.00149416    -0.00115963
     87      1      Na          0.00584516    -0.00467553     0.00574341
     88      1      Na         -0.00046186    -0.00119799     0.00079480
     89      1      Na         -0.00475628    -0.00220420     0.00120266
     90      1      Na         -0.00420240     0.00106129    -0.00348493
     91      1      Na         -0.00123424     0.00393755     0.00125809
     92      1      Na          0.00135954     0.00342199     0.00383930
     93      1      Na         -0.00305349     0.00421168    -0.00382035
     94      1      Na         -0.00361812     0.00038380     0.00005542
     95      1      Na          0.00085413     0.00318429    -0.00247980
     96      1      Na          0.00261005     0.00293309    -0.00493293
     97      1      Na          0.00008300     0.00190859     0.00312364
     98      1      Na          0.00216417     0.00008414    -0.00004889
     99      1      Na          0.00506856     0.00139089     0.00485669
    100      1      Na          0.00388143    -0.00004771     0.00354774
    101      1      Na          0.00126286    -0.00003085    -0.00254933
    102      1      Na         -0.00133486    -0.00095074    -0.00319635
    103      1      Na          0.00288013     0.00130299    -0.00327634
    104      1      Na          0.00284851    -0.00327045     0.00436751
    105      1      Na         -0.00106209    -0.00066171     0.00437402
    106      1      Na          0.00425781     0.00178189    -0.00373005
    107      1      Na         -0.00091394    -0.00319815    -0.00309521
    108      1      Na          0.00368740    -0.00137524    -0.00474240
    109      1      Na          0.00569862     0.00445229     0.00034870
    110      1      Na         -0.00205631    -0.00261765    -0.00187603
    111      1      Na         -0.00132733     0.00225719    -0.00243177
    112      1      Na         -0.00312266    -0.00272568    -0.00016709
    113      1      Na          0.00060308    -0.00107653    -0.00399330
    114      1      Na          0.00243458    -0.00490023    -0.00114238
    115      1      Na         -0.00253085    -0.00121915    -0.00266342
    116      1      Na         -0.00002459     0.00516758     0.00286647
    117      1      Na          0.00442465     0.00123769    -0.00303605
    118      1      Na          0.00069343    -0.00043731     0.00298476
    119      1      Na          0.00504736     0.00064152     0.00435228
    120      1      Na         -0.00330163    -0.00038260     0.00225791
    121      1      Na          0.00207717    -0.00268141     0.00151620
    122      1      Na          0.00487199    -0.00004679     0.00214788
    123      1      Na          0.00382857     0.00012297    -0.00372320
    124      1      Na          0.00187966     0.00369574    -0.00093933
    125      1      Na         -0.00022341     0.00286131    -0.00139334
    126      1      Na         -0.00203489    -0.00277456    -0.00213036
    127      1      Na          0.00039547     0.00270165     0.00142907
    128      1      Na          0.00211750    -0.00429715     0.00286874
 SUM OF ATOMIC FORCES           0.07785126     0.05609893    -0.00103587     0.09596343

 Centre of mass motion (COM):                            x =        0.0000066017
                                                         y =        0.0000055265
                                                         z =        0.0000042805

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               16
 TIME [fs]                    =                                         8.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736091522E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      249.48               260.73
 ENERGY DRIFT PER ATOM [K]    =          0.181237035156E+01  -0.233534761200E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757552635E+04  -0.603756637716E+04
 KINETIC ENERGY [hartree]     =          0.208910880156E+00   0.200455749356E+00
 TEMPERATURE [K]              =                     346.293              332.277
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374796631        0.0625203369
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573976927
  Total charge density g-space grids:           0.0573976927

     1 Broy./Diag. 0.10E+00    4.7     0.00651499     -6037.5741182602 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374795833        0.0625204167
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573977726
  Total charge density g-space grids:           0.0573977726

     2 Broy./Diag. 0.10E+00    6.8     0.00004922     -6037.5536499216  2.05E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374788707        0.0625211293
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984851
  Total charge density g-space grids:           0.0573984851

     3 Broy./Diag. 0.10E+00    7.8     0.00041883     -6037.5685568751 -1.49E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374788500        0.0625211500
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573985059
  Total charge density g-space grids:           0.0573985059

     4 Broy./Diag. 0.10E+00    8.2     0.00006445     -6037.5747473157 -6.19E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374788306        0.0625211694
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573985252
  Total charge density g-space grids:           0.0573985252

     5 Broy./Diag. 0.10E+00    8.8     0.00018112     -6037.5759264492 -1.18E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374788867        0.0625211133
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984691
  Total charge density g-space grids:           0.0573984691

     6 Broy./Diag. 0.10E+00    9.6     0.00006636     -6037.5758816033  4.48E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789728        0.0625210272
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573983831
  Total charge density g-space grids:           0.0573983831

     7 Broy./Diag. 0.10E+00   10.6     0.00010974     -6037.5747956603  1.09E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789628        0.0625210372
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573983930
  Total charge density g-space grids:           0.0573983930

     8 Broy./Diag. 0.10E+00   11.6     0.00001120     -6037.5750136859 -2.18E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789170        0.0625210830
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984389
  Total charge density g-space grids:           0.0573984389

     9 Broy./Diag. 0.10E+00   12.9     0.00004406     -6037.5757969365 -7.83E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789176        0.0625210824
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984382
  Total charge density g-space grids:           0.0573984382

    10 Broy./Diag. 0.10E+00   14.3     0.00000276     -6037.5760353991 -2.38E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789252        0.0625210748
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984307
  Total charge density g-space grids:           0.0573984307

    11 Broy./Diag. 0.10E+00   14.4     0.00001368     -6037.5758955901  1.40E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789267        0.0625210733
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984292
  Total charge density g-space grids:           0.0573984292

    12 Broy./Diag. 0.10E+00   14.3     0.00000311     -6037.5758092813  8.63E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789285        0.0625210715
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984274
  Total charge density g-space grids:           0.0573984274

    13 Broy./Diag. 0.10E+00   14.3     0.00000493     -6037.5757639044  4.54E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789276        0.0625210724
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984282
  Total charge density g-space grids:           0.0573984282

    14 Broy./Diag. 0.10E+00   14.3     0.00000382     -6037.5757592940  4.61E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789269        0.0625210731
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984290
  Total charge density g-space grids:           0.0573984290

    15 Broy./Diag. 0.10E+00   14.3     0.00000291     -6037.5757704133 -1.11E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789265        0.0625210735
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984293
  Total charge density g-space grids:           0.0573984293

    16 Broy./Diag. 0.10E+00   14.3     0.00000093     -6037.5757763165 -5.90E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789259        0.0625210741
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984300
  Total charge density g-space grids:           0.0573984300

    17 Broy./Diag. 0.10E+00   14.3     0.00000181     -6037.5757862258 -9.91E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789259        0.0625210741
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984299
  Total charge density g-space grids:           0.0573984299

    18 Broy./Diag. 0.10E+00   14.3     0.00000012     -6037.5757859827  2.43E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789264        0.0625210736
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984294
  Total charge density g-space grids:           0.0573984294

    19 Broy./Diag. 0.10E+00   14.3     0.00000064     -6037.5757760920  9.89E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789264        0.0625210736
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984294
  Total charge density g-space grids:           0.0573984294

    20 Broy./Diag. 0.10E+00   14.3     0.00000004     -6037.5757723225  3.77E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9374789264        0.0625210736
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984294
  Total charge density g-space grids:           0.0573984294

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.72151874232532
  Hartree energy:                                            3418.79130838600668
  Exchange-correlation energy:                               -901.43766397107584
  Electronic entropic energy:                                  -0.02019059321738
  Fermi energy:                                                 0.04226015025792

  Total energy:                                             -6037.57577232247877

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.997862                              0.002138
       2     Na       1          9.000835                             -0.000835
       3     Na       1          8.997995                              0.002005
       4     Na       1          9.002155                             -0.002155
       5     Na       1          8.995426                              0.004574
       6     Na       1          9.001867                             -0.001867
       7     Na       1          8.994069                              0.005931
       8     Na       1          9.001714                             -0.001714
       9     Na       1          9.002383                             -0.002383
      10     Na       1          8.997859                              0.002141
      11     Na       1          9.005212                             -0.005212
      12     Na       1          9.000055                             -0.000055
      13     Na       1          9.003357                             -0.003357
      14     Na       1          8.992760                              0.007240
      15     Na       1          9.001474                             -0.001474
      16     Na       1          9.000370                             -0.000370
      17     Na       1          8.996584                              0.003416
      18     Na       1          9.001802                             -0.001802
      19     Na       1          8.998581                              0.001419
      20     Na       1          8.999286                              0.000714
      21     Na       1          9.002609                             -0.002609
      22     Na       1          8.995581                              0.004419
      23     Na       1          8.995696                              0.004304
      24     Na       1          9.004797                             -0.004797
      25     Na       1          8.998552                              0.001448
      26     Na       1          9.003062                             -0.003062
      27     Na       1          8.996930                              0.003070
      28     Na       1          9.000191                             -0.000191
      29     Na       1          8.997438                              0.002562
      30     Na       1          8.999331                              0.000669
      31     Na       1          8.997829                              0.002171
      32     Na       1          8.999474                              0.000526
      33     Na       1          8.999044                              0.000956
      34     Na       1          8.994138                              0.005862
      35     Na       1          8.997966                              0.002034
      36     Na       1          8.997187                              0.002813
      37     Na       1          9.000481                             -0.000481
      38     Na       1          8.997187                              0.002813
      39     Na       1          9.003215                             -0.003215
      40     Na       1          8.996746                              0.003254
      41     Na       1          8.998290                              0.001710
      42     Na       1          9.002788                             -0.002788
      43     Na       1          9.001814                             -0.001814
      44     Na       1          9.001481                             -0.001481
      45     Na       1          9.000020                             -0.000020
      46     Na       1          9.000651                             -0.000651
      47     Na       1          8.998264                              0.001736
      48     Na       1          9.003677                             -0.003677
      49     Na       1          8.996166                              0.003834
      50     Na       1          8.998645                              0.001355
      51     Na       1          9.004495                             -0.004495
      52     Na       1          8.998943                              0.001057
      53     Na       1          9.002750                             -0.002750
      54     Na       1          8.997493                              0.002507
      55     Na       1          9.002216                             -0.002216
      56     Na       1          9.001220                             -0.001220
      57     Na       1          9.004600                             -0.004600
      58     Na       1          9.000824                             -0.000824
      59     Na       1          8.999060                              0.000940
      60     Na       1          8.999716                              0.000284
      61     Na       1          9.001952                             -0.001952
      62     Na       1          8.999430                              0.000570
      63     Na       1          9.002997                             -0.002997
      64     Na       1          8.994570                              0.005430
      65     Na       1          9.002315                             -0.002315
      66     Na       1          8.999599                              0.000401
      67     Na       1          9.000583                             -0.000583
      68     Na       1          9.000033                             -0.000033
      69     Na       1          8.998062                              0.001938
      70     Na       1          8.999735                              0.000265
      71     Na       1          9.006568                             -0.006568
      72     Na       1          8.996515                              0.003485
      73     Na       1          9.004212                             -0.004212
      74     Na       1          9.000375                             -0.000375
      75     Na       1          9.000001                             -0.000001
      76     Na       1          9.003144                             -0.003144
      77     Na       1          8.997204                              0.002796
      78     Na       1          9.002389                             -0.002389
      79     Na       1          9.001699                             -0.001699
      80     Na       1          9.002535                             -0.002535
      81     Na       1          8.999051                              0.000949
      82     Na       1          8.995426                              0.004574
      83     Na       1          8.999665                              0.000335
      84     Na       1          8.999866                              0.000134
      85     Na       1          8.996271                              0.003729
      86     Na       1          8.999186                              0.000814
      87     Na       1          8.999074                              0.000926
      88     Na       1          8.999215                              0.000785
      89     Na       1          8.997740                              0.002260
      90     Na       1          9.002409                             -0.002409
      91     Na       1          8.998906                              0.001094
      92     Na       1          9.002628                             -0.002628
      93     Na       1          8.999434                              0.000566
      94     Na       1          9.001047                             -0.001047
      95     Na       1          9.001037                             -0.001037
      96     Na       1          8.995934                              0.004066
      97     Na       1          9.003555                             -0.003555
      98     Na       1          8.998921                              0.001079
      99     Na       1          8.995829                              0.004171
     100     Na       1          9.000837                             -0.000837
     101     Na       1          8.998842                              0.001158
     102     Na       1          9.001792                             -0.001792
     103     Na       1          8.998272                              0.001728
     104     Na       1          8.998062                              0.001938
     105     Na       1          9.005530                             -0.005530
     106     Na       1          8.994271                              0.005729
     107     Na       1          9.002456                             -0.002456
     108     Na       1          9.000754                             -0.000754
     109     Na       1          8.997654                              0.002346
     110     Na       1          8.996760                              0.003240
     111     Na       1          9.005245                             -0.005245
     112     Na       1          9.000415                             -0.000415
     113     Na       1          8.997810                              0.002190
     114     Na       1          9.001204                             -0.001204
     115     Na       1          9.002042                             -0.002042
     116     Na       1          9.001552                             -0.001552
     117     Na       1          9.002407                             -0.002407
     118     Na       1          9.000903                             -0.000903
     119     Na       1          9.001047                             -0.001047
     120     Na       1          9.001831                             -0.001831
     121     Na       1          9.000900                             -0.000900
     122     Na       1          9.002014                             -0.002014
     123     Na       1          9.001860                             -0.001860
     124     Na       1          9.002260                             -0.002260
     125     Na       1          9.001789                             -0.001789
     126     Na       1          8.998035                              0.001965
     127     Na       1          9.004272                             -0.004272
     128     Na       1          8.997856                              0.002144
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.005                        -0.005
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.005                        -0.005
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.002                        -0.002
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.004                        -0.004
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.005                        -0.005
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.005                        -0.005
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.005                        -0.005
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.002                        -0.002
     49       Na     1       9.000          9.004                        -0.004
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.003                        -0.003
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.001                        -0.001
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.002                        -0.002
     63       Na     1       9.000          9.002                        -0.002
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.005                        -0.005
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.002                        -0.002
     81       Na     1       9.000          9.006                        -0.006
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.005                        -0.005
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.005                        -0.005
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.005                        -0.005
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.002                        -0.002
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.005                        -0.005
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.002                        -0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.003                        -0.003
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.002                        -0.002
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.452
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9374789262        0.0625210738
  Core density on regular grids:             1151.9948773558       -0.0051226442
  Total charge density on r-space grids:        0.0573984296
  Total charge density g-space grids:           0.0573984296


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.575776242957545


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00461078     0.00056992    -0.00320537
      2      1      Na          0.00151026    -0.00272717    -0.00249432
      3      1      Na         -0.00191694    -0.00064778     0.00103102
      4      1      Na          0.00236539     0.00290291    -0.00005154
      5      1      Na          0.00384866    -0.00072562     0.00286947
      6      1      Na          0.00053567    -0.00079409    -0.00371313
      7      1      Na          0.00420251    -0.00127291    -0.00074199
      8      1      Na          0.00399522     0.00181077    -0.00139525
      9      1      Na          0.00180631    -0.00106758     0.00086638
     10      1      Na         -0.00346406     0.00219529    -0.00162803
     11      1      Na         -0.00220190     0.00435368    -0.00090021
     12      1      Na          0.00022754    -0.00292927    -0.00294227
     13      1      Na          0.00457231     0.00210282     0.00229610
     14      1      Na         -0.00062371    -0.00401103    -0.00142431
     15      1      Na         -0.00388463     0.00377139     0.00407425
     16      1      Na          0.00264842     0.00091161     0.00184305
     17      1      Na         -0.00410257     0.00318997    -0.00190621
     18      1      Na         -0.00301858     0.00161315     0.00182008
     19      1      Na          0.00139551     0.00403562    -0.00382452
     20      1      Na         -0.00110893    -0.00101785     0.00142981
     21      1      Na          0.00132337     0.00453143     0.00242466
     22      1      Na          0.00145041     0.00411109    -0.00290059
     23      1      Na         -0.00366486     0.00390204    -0.00218255
     24      1      Na          0.00036988    -0.00483414     0.00329406
     25      1      Na          0.00148985    -0.00035831    -0.00087741
     26      1      Na         -0.00406732    -0.00185006    -0.00328412
     27      1      Na          0.00142543     0.00379716     0.00151673
     28      1      Na          0.00218515     0.00389208     0.00403580
     29      1      Na         -0.00460271     0.00568011     0.00096140
     30      1      Na          0.00214159     0.00409790    -0.00330437
     31      1      Na         -0.00397050    -0.00329293    -0.00136275
     32      1      Na         -0.00087274     0.00084879    -0.00186165
     33      1      Na          0.00230937    -0.00235773    -0.00236488
     34      1      Na          0.00228024     0.00042924    -0.00046845
     35      1      Na          0.00338512     0.00012608    -0.00064739
     36      1      Na          0.00220574     0.00168144     0.00331836
     37      1      Na         -0.00408842    -0.00069516    -0.00218579
     38      1      Na         -0.00251067     0.00356301     0.00085470
     39      1      Na          0.00432961    -0.00350703     0.00457701
     40      1      Na          0.00379919     0.00505496     0.00311363
     41      1      Na          0.00332259     0.00333756     0.00518095
     42      1      Na         -0.00197534     0.00142255    -0.00178590
     43      1      Na         -0.00131833    -0.00248207    -0.00214114
     44      1      Na          0.00288855    -0.00136783     0.00500481
     45      1      Na         -0.00551938     0.00504791     0.00560523
     46      1      Na         -0.00357539    -0.00199838     0.00063286
     47      1      Na          0.00093828     0.00260744    -0.00260590
     48      1      Na          0.00162810    -0.00410023     0.00419633
     49      1      Na          0.00411989    -0.00416353    -0.00236682
     50      1      Na          0.00069498    -0.00209153     0.00217696
     51      1      Na          0.00119998     0.00456922     0.00484472
     52      1      Na         -0.00227313     0.00116197    -0.00224064
     53      1      Na          0.00116706     0.00161846    -0.00107157
     54      1      Na          0.00403147     0.00366910     0.00273616
     55      1      Na          0.00448962    -0.00398290    -0.00547237
     56      1      Na          0.00008747     0.00044351    -0.00520319
     57      1      Na         -0.00267521     0.00541824    -0.00145661
     58      1      Na          0.00400478    -0.00269280    -0.00335585
     59      1      Na          0.00359317     0.00472222    -0.00337233
     60      1      Na          0.00228708    -0.00281393    -0.00290516
     61      1      Na         -0.00169746    -0.00014247    -0.00150651
     62      1      Na          0.00142855     0.00113076     0.00307906
     63      1      Na         -0.00407393     0.00276388    -0.00319154
     64      1      Na         -0.00119138    -0.00023181    -0.00045317
     65      1      Na          0.00036220    -0.00112761     0.00312642
     66      1      Na          0.00357842    -0.00018717    -0.00301744
     67      1      Na         -0.00046331     0.00003394    -0.00254591
     68      1      Na         -0.00329613    -0.00017646     0.00518372
     69      1      Na          0.00159175     0.00303232     0.00309979
     70      1      Na         -0.00149228     0.00214981    -0.00110168
     71      1      Na          0.00006043    -0.00083998     0.00096860
     72      1      Na          0.00482836     0.00028553    -0.00213164
     73      1      Na          0.00053434    -0.00460313     0.00062468
     74      1      Na         -0.00158018    -0.00378821    -0.00002647
     75      1      Na         -0.00005126    -0.00156311    -0.00201429
     76      1      Na         -0.00070346    -0.00418944    -0.00260434
     77      1      Na          0.00087843     0.00350879     0.00335889
     78      1      Na         -0.00199815     0.00353066     0.00338474
     79      1      Na          0.00207165    -0.00356236     0.00160105
     80      1      Na          0.00293108     0.00250966    -0.00205239
     81      1      Na         -0.00165833    -0.00058724     0.00332007
     82      1      Na         -0.00329802     0.00182689     0.00080340
     83      1      Na         -0.00559457    -0.00475904     0.00498287
     84      1      Na         -0.00190828    -0.00278340    -0.00070809
     85      1      Na          0.00125658    -0.00264114    -0.00186991
     86      1      Na         -0.00331597     0.00124741    -0.00153791
     87      1      Na          0.00579893     0.00572820     0.00570727
     88      1      Na         -0.00080006    -0.00091212     0.00052840
     89      1      Na          0.00432126    -0.00261880     0.00161035
     90      1      Na         -0.00404355     0.00077528    -0.00329916
     91      1      Na         -0.00092209     0.00383846     0.00168489
     92      1      Na          0.00107632     0.00326980     0.00368603
     93      1      Na         -0.00283203     0.00404600    -0.00305068
     94      1      Na         -0.00345660     0.00006921     0.00042469
     95      1      Na          0.00128324     0.00308091    -0.00294462
     96      1      Na          0.00239530     0.00274771    -0.00480206
     97      1      Na         -0.00025644     0.00168672     0.00365532
     98      1      Na          0.00198149    -0.00025148     0.00029179
     99      1      Na          0.00497232     0.00107683     0.00473473
    100      1      Na          0.00375871     0.00032312     0.00339752
    101      1      Na          0.00168693     0.00032065    -0.00236386
    102      1      Na         -0.00170186    -0.00063842    -0.00303908
    103      1      Na          0.00271607     0.00170995    -0.00309072
    104      1      Na          0.00266208    -0.00306270     0.00424577
    105      1      Na         -0.00099504    -0.00105274     0.00433653
    106      1      Na         -0.00510567     0.00154998    -0.00437837
    107      1      Na         -0.00128280    -0.00250845    -0.00355810
    108      1      Na          0.00434809    -0.00181026    -0.00472378
    109      1      Na          0.00564233     0.00432543    -0.00000486
    110      1      Na         -0.00248967    -0.00243562    -0.00231947
    111      1      Na         -0.00173770     0.00273398    -0.00223330
    112      1      Na         -0.00370572    -0.00329101    -0.00052867
    113      1      Na          0.00164846    -0.00076558    -0.00388464
    114      1      Na          0.00222193    -0.00480715    -0.00156094
    115      1      Na         -0.00172075    -0.00154541    -0.00189821
    116      1      Na         -0.00038328     0.00518675     0.00341733
    117      1      Na          0.00432549     0.00168228    -0.00282428
    118      1      Na          0.00040959    -0.00077669     0.00284288
    119      1      Na          0.00503799     0.00030197    -0.00507706
    120      1      Na         -0.00380629    -0.00001528     0.00209414
    121      1      Na          0.00185426    -0.00245474     0.00122523
    122      1      Na          0.00480641     0.00034840     0.00190418
    123      1      Na          0.00369435     0.00052830    -0.00353822
    124      1      Na          0.00163054     0.00302226    -0.00060024
    125      1      Na          0.00014340     0.00269514    -0.00109945
    126      1      Na         -0.00246349    -0.00259071    -0.00258223
    127      1      Na          0.00080812     0.00323409     0.00190337
    128      1      Na          0.00188767    -0.00413087     0.00267294
 SUM OF ATOMIC FORCES           0.04481697     0.05485924    -0.01320666     0.07205909

 Centre of mass motion (COM):                            x =        0.0000068557
                                                         y =        0.0000057551
                                                         z =        0.0000042640

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               17
 TIME [fs]                    =                                         8.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736079036E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      249.34               260.06
 ENERGY DRIFT PER ATOM [K]    =          0.212039556563E+01  -0.950682713861E-01
 POTENTIAL ENERGY[hartree]    =         -0.603757577624E+04  -0.603756693005E+04
 KINETIC ENERGY [hartree]     =          0.210362954447E+00   0.201038526126E+00
 TEMPERATURE [K]              =                     348.700              333.243
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378511969        0.0621488031
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570310977
  Total charge density g-space grids:           0.0570310977

     1 Broy./Diag. 0.10E+00    4.7     0.00657546     -6037.5744673887 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378511158        0.0621488842
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570311789
  Total charge density g-space grids:           0.0570311789

     2 Broy./Diag. 0.10E+00    6.9     0.00005000     -6037.5549468154  1.95E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504138        0.0621495862
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318809
  Total charge density g-space grids:           0.0570318809

     3 Broy./Diag. 0.10E+00    7.8     0.00041102     -6037.5687140241 -1.38E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378503841        0.0621496159
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570319105
  Total charge density g-space grids:           0.0570319105

     4 Broy./Diag. 0.10E+00    8.2     0.00008020     -6037.5746132215 -5.90E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378503472        0.0621496528
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570319475
  Total charge density g-space grids:           0.0570319475

     5 Broy./Diag. 0.10E+00    8.8     0.00020206     -6037.5760973951 -1.48E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378503976        0.0621496024
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318970
  Total charge density g-space grids:           0.0570318970

     6 Broy./Diag. 0.10E+00    9.6     0.00005896     -6037.5762486344 -1.51E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504925        0.0621495075
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318022
  Total charge density g-space grids:           0.0570318022

     7 Broy./Diag. 0.10E+00   10.5     0.00011566     -6037.5751496461  1.10E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504836        0.0621495164
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318111
  Total charge density g-space grids:           0.0570318111

     8 Broy./Diag. 0.10E+00   11.6     0.00001053     -6037.5753757535 -2.26E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504375        0.0621495625
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318571
  Total charge density g-space grids:           0.0570318571

     9 Broy./Diag. 0.10E+00   12.9     0.00004560     -6037.5761267097 -7.51E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504381        0.0621495619
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318566
  Total charge density g-space grids:           0.0570318566

    10 Broy./Diag. 0.10E+00   14.3     0.00000275     -6037.5763663986 -2.40E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504449        0.0621495551
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318498
  Total charge density g-space grids:           0.0570318498

    11 Broy./Diag. 0.10E+00   14.4     0.00001455     -6037.5762440112  1.22E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504465        0.0621495535
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318481
  Total charge density g-space grids:           0.0570318481

    12 Broy./Diag. 0.10E+00   14.3     0.00000336     -6037.5761624640  8.15E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504485        0.0621495515
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318462
  Total charge density g-space grids:           0.0570318462

    13 Broy./Diag. 0.10E+00   14.3     0.00000493     -6037.5761153724  4.71E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504477        0.0621495523
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318469
  Total charge density g-space grids:           0.0570318469

    14 Broy./Diag. 0.10E+00   14.3     0.00000376     -6037.5761085107  6.86E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504470        0.0621495530
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318476
  Total charge density g-space grids:           0.0570318476

    15 Broy./Diag. 0.10E+00   14.3     0.00000296     -6037.5761174967 -8.99E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504467        0.0621495533
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318480
  Total charge density g-space grids:           0.0570318480

    16 Broy./Diag. 0.10E+00   14.3     0.00000085     -6037.5761221316 -4.63E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504460        0.0621495540
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318487
  Total charge density g-space grids:           0.0570318487

    17 Broy./Diag. 0.10E+00   14.3     0.00000179     -6037.5761317866 -9.65E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504461        0.0621495539
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318486
  Total charge density g-space grids:           0.0570318486

    18 Broy./Diag. 0.10E+00   14.3     0.00000012     -6037.5761314467  3.40E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504465        0.0621495535
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318481
  Total charge density g-space grids:           0.0570318481

    19 Broy./Diag. 0.10E+00   14.3     0.00000067     -6037.5761220635  9.38E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504465        0.0621495535
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318481
  Total charge density g-space grids:           0.0570318481

    20 Broy./Diag. 0.10E+00   14.3     0.00000004     -6037.5761183679  3.70E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9378504465        0.0621495535
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318481
  Total charge density g-space grids:           0.0570318481

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.72308863932994
  Hartree energy:                                            3418.79007612848773
  Exchange-correlation energy:                               -901.43839065096927
  Electronic entropic energy:                                  -0.02014759817968
  Fermi energy:                                                 0.04225672872768

  Total energy:                                             -6037.57611836786691

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.997749                              0.002251
       2     Na       1          9.000872                             -0.000872
       3     Na       1          8.997881                              0.002119
       4     Na       1          9.002378                             -0.002378
       5     Na       1          8.995188                              0.004812
       6     Na       1          9.001957                             -0.001957
       7     Na       1          8.993749                              0.006251
       8     Na       1          9.001871                             -0.001871
       9     Na       1          9.002495                             -0.002495
      10     Na       1          8.997807                              0.002193
      11     Na       1          9.005514                             -0.005514
      12     Na       1          9.000055                             -0.000055
      13     Na       1          9.003537                             -0.003537
      14     Na       1          8.992239                              0.007761
      15     Na       1          9.001587                             -0.001587
      16     Na       1          9.000473                             -0.000473
      17     Na       1          8.996355                              0.003645
      18     Na       1          9.001884                             -0.001884
      19     Na       1          8.998437                              0.001563
      20     Na       1          8.999217                              0.000783
      21     Na       1          9.002904                             -0.002904
      22     Na       1          8.995260                              0.004740
      23     Na       1          8.995484                              0.004516
      24     Na       1          9.005204                             -0.005204
      25     Na       1          8.998509                              0.001491
      26     Na       1          9.003271                             -0.003271
      27     Na       1          8.996744                              0.003256
      28     Na       1          9.000120                             -0.000120
      29     Na       1          8.997204                              0.002796
      30     Na       1          8.999310                              0.000690
      31     Na       1          8.997715                              0.002285
      32     Na       1          8.999434                              0.000566
      33     Na       1          8.999073                              0.000927
      34     Na       1          8.993731                              0.006269
      35     Na       1          8.997890                              0.002110
      36     Na       1          8.996990                              0.003010
      37     Na       1          9.000519                             -0.000519
      38     Na       1          8.996995                              0.003005
      39     Na       1          9.003354                             -0.003354
      40     Na       1          8.996563                              0.003437
      41     Na       1          8.998032                              0.001968
      42     Na       1          9.002940                             -0.002940
      43     Na       1          9.001898                             -0.001898
      44     Na       1          9.001504                             -0.001504
      45     Na       1          8.999989                              0.000011
      46     Na       1          9.000623                             -0.000623
      47     Na       1          8.998165                              0.001835
      48     Na       1          9.003853                             -0.003853
      49     Na       1          8.995955                              0.004045
      50     Na       1          8.998470                              0.001530
      51     Na       1          9.004730                             -0.004730
      52     Na       1          8.998883                              0.001117
      53     Na       1          9.002999                             -0.002999
      54     Na       1          8.997302                              0.002698
      55     Na       1          9.002408                             -0.002408
      56     Na       1          9.001277                             -0.001277
      57     Na       1          9.004934                             -0.004934
      58     Na       1          9.000877                             -0.000877
      59     Na       1          8.999037                              0.000963
      60     Na       1          8.999663                              0.000337
      61     Na       1          9.002081                             -0.002081
      62     Na       1          8.999358                              0.000642
      63     Na       1          9.003105                             -0.003105
      64     Na       1          8.994190                              0.005810
      65     Na       1          9.002541                             -0.002541
      66     Na       1          8.999551                              0.000449
      67     Na       1          9.000701                             -0.000701
      68     Na       1          9.000083                             -0.000083
      69     Na       1          8.997920                              0.002080
      70     Na       1          8.999821                              0.000179
      71     Na       1          9.007082                             -0.007082
      72     Na       1          8.996216                              0.003784
      73     Na       1          9.004510                             -0.004510
      74     Na       1          9.000395                             -0.000395
      75     Na       1          8.999991                              0.000009
      76     Na       1          9.003351                             -0.003351
      77     Na       1          8.997107                              0.002893
      78     Na       1          9.002578                             -0.002578
      79     Na       1          9.001786                             -0.001786
      80     Na       1          9.002651                             -0.002651
      81     Na       1          8.999081                              0.000919
      82     Na       1          8.995113                              0.004887
      83     Na       1          8.999594                              0.000406
      84     Na       1          8.999906                              0.000094
      85     Na       1          8.996019                              0.003981
      86     Na       1          8.999162                              0.000838
      87     Na       1          8.999012                              0.000988
      88     Na       1          8.999175                              0.000825
      89     Na       1          8.997650                              0.002350
      90     Na       1          9.002508                             -0.002508
      91     Na       1          8.998813                              0.001187
      92     Na       1          9.002746                             -0.002746
      93     Na       1          8.999397                              0.000603
      94     Na       1          9.001111                             -0.001111
      95     Na       1          9.001113                             -0.001113
      96     Na       1          8.995646                              0.004354
      97     Na       1          9.003856                             -0.003856
      98     Na       1          8.998804                              0.001196
      99     Na       1          8.995611                              0.004389
     100     Na       1          9.000810                             -0.000810
     101     Na       1          8.998796                              0.001204
     102     Na       1          9.001898                             -0.001898
     103     Na       1          8.998143                              0.001857
     104     Na       1          8.997889                              0.002111
     105     Na       1          9.006006                             -0.006006
     106     Na       1          8.993825                              0.006175
     107     Na       1          9.002680                             -0.002680
     108     Na       1          9.000769                             -0.000769
     109     Na       1          8.997468                              0.002532
     110     Na       1          8.996557                              0.003443
     111     Na       1          9.005523                             -0.005523
     112     Na       1          9.000469                             -0.000469
     113     Na       1          8.997736                              0.002264
     114     Na       1          9.001270                             -0.001270
     115     Na       1          9.002280                             -0.002280
     116     Na       1          9.001716                             -0.001716
     117     Na       1          9.002486                             -0.002486
     118     Na       1          9.000947                             -0.000947
     119     Na       1          9.001086                             -0.001086
     120     Na       1          9.001877                             -0.001877
     121     Na       1          9.000960                             -0.000960
     122     Na       1          9.002110                             -0.002110
     123     Na       1          9.001910                             -0.001910
     124     Na       1          9.002419                             -0.002419
     125     Na       1          9.001813                             -0.001813
     126     Na       1          8.997927                              0.002073
     127     Na       1          9.004568                             -0.004568
     128     Na       1          8.997668                              0.002332
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.005                        -0.005
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.006                        -0.006
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.002                        -0.002
     12       Na     1       9.000          9.003                        -0.003
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.004                        -0.004
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.005                        -0.005
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.004                        -0.004
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.005                        -0.005
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.005                        -0.005
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.002                        -0.002
     49       Na     1       9.000          9.005                        -0.005
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.002                        -0.002
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.001                        -0.001
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.002                        -0.002
     63       Na     1       9.000          9.002                        -0.002
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.005                        -0.005
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.002                        -0.002
     81       Na     1       9.000          9.006                        -0.006
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.005                        -0.005
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.005                        -0.005
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.005                        -0.005
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.002                        -0.002
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.005                        -0.005
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.002                        -0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.002                        -0.002
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.003                        -0.003
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.002                        -0.002
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.453
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9378504464        0.0621495536
  Core density on regular grids:             1151.9948822947       -0.0051177053
  Total charge density on r-space grids:        0.0570318483
  Total charge density g-space grids:           0.0570318483


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.576122011841107


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00451028     0.00095036    -0.00305391
      2      1      Na          0.00125134    -0.00252517    -0.00228296
      3      1      Na         -0.00170358    -0.00035323     0.00140041
      4      1      Na          0.00166185     0.00335695    -0.00038811
      5      1      Na          0.00320650    -0.00041811     0.00265828
      6      1      Na          0.00023207    -0.00049057    -0.00424175
      7      1      Na          0.00409931    -0.00099176    -0.00108799
      8      1      Na          0.00462679     0.00228471    -0.00109739
      9      1      Na          0.00223890    -0.00146354     0.00125421
     10      1      Na         -0.00327363     0.00145637    -0.00136242
     11      1      Na         -0.00193764     0.00370821    -0.00058617
     12      1      Na         -0.00010404    -0.00277942    -0.00340353
     13      1      Na          0.00448660     0.00187228     0.00274799
     14      1      Na         -0.00030585    -0.00390355    -0.00180482
     15      1      Na         -0.00371234     0.00308239     0.00393989
     16      1      Na          0.00196558     0.00063180     0.00160518
     17      1      Na         -0.00402839     0.00374566    -0.00233734
     18      1      Na         -0.00283294     0.00137270     0.00157496
     19      1      Na          0.00110479     0.00389360    -0.00365142
     20      1      Na         -0.00083965    -0.00135414     0.00120348
     21      1      Na          0.00103129     0.00439145     0.00165922
     22      1      Na          0.00184404     0.00402056    -0.00269829
     23      1      Na         -0.00423798     0.00382954    -0.00195351
     24      1      Na          0.00134706    -0.00476637     0.00314094
     25      1      Na          0.00188219    -0.00068224    -0.00060494
     26      1      Na         -0.00480090    -0.00227381    -0.00388796
     27      1      Na          0.00117517     0.00436278     0.00127930
     28      1      Na          0.00195135     0.00376269     0.00388511
     29      1      Na         -0.00386833     0.00551514     0.00064087
     30      1      Na          0.00257697     0.00401980    -0.00313099
     31      1      Na         -0.00389802    -0.00379929    -0.00174943
     32      1      Na         -0.00058951     0.00059317    -0.00223631
     33      1      Na          0.00161091    -0.00280751    -0.00280211
     34      1      Na          0.00209827     0.00077621    -0.00015970
     35      1      Na          0.00275285    -0.00019578    -0.00033171
     36      1      Na          0.00265527     0.00211061     0.00321804
     37      1      Na         -0.00340900    -0.00105696    -0.00189870
     38      1      Na         -0.00225635     0.00290457     0.00056091
     39      1      Na          0.00418515    -0.00334040     0.00445841
     40      1      Na          0.00443285     0.00502110     0.00298239
     41      1      Na          0.00314490     0.00315719    -0.00425849
     42      1      Na         -0.00175423     0.00181186    -0.00155233
     43      1      Na         -0.00103690    -0.00226511    -0.00190539
     44      1      Na          0.00269395    -0.00106528     0.00490720
     45      1      Na         -0.00448865    -0.00522452     0.00538265
     46      1      Na         -0.00342257    -0.00175453     0.00100333
     47      1      Na          0.00065263     0.00238137    -0.00188123
     48      1      Na          0.00138649     0.00534145     0.00414976
     49      1      Na          0.00474964    -0.00408294    -0.00217978
     50      1      Na          0.00040610    -0.00184616     0.00195402
     51      1      Na          0.00090212     0.00444181     0.00472491
     52      1      Na         -0.00273621     0.00159665    -0.00270138
     53      1      Na          0.00091127     0.00087764    -0.00139684
     54      1      Na          0.00388781     0.00352441     0.00254633
     55      1      Na         -0.00555586    -0.00381411    -0.00467234
     56      1      Na          0.00046234     0.00084187    -0.00516675
     57      1      Na         -0.00313896     0.00541644    -0.00118025
     58      1      Na          0.00338731    -0.00247884    -0.00381653
     59      1      Na          0.00345827     0.00468041    -0.00393119
     60      1      Na          0.00206327    -0.00258098    -0.00269021
     61      1      Na         -0.00147370    -0.00046043    -0.00187364
     62      1      Na          0.00118016     0.00153412     0.00294065
     63      1      Na         -0.00391027     0.00257623    -0.00298391
     64      1      Na         -0.00156025     0.00011184    -0.00077867
     65      1      Na          0.00075522    -0.00154605     0.00365801
     66      1      Na          0.00349794     0.00016261    -0.00350138
     67      1      Na         -0.00013443    -0.00030567    -0.00299859
     68      1      Na         -0.00371675    -0.00052925     0.00460027
     69      1      Na          0.00133564     0.00283878     0.00292675
     70      1      Na         -0.00184756     0.00195287    -0.00026383
     71      1      Na         -0.00024518    -0.00118682     0.00019245
     72      1      Na          0.00475533     0.00065074    -0.00186690
     73      1      Na          0.00022586    -0.00398318     0.00030368
     74      1      Na         -0.00131433    -0.00436217     0.00033037
     75      1      Na          0.00027336    -0.00131686    -0.00179149
     76      1      Na         -0.00037387    -0.00353402    -0.00234157
     77      1      Na          0.00128174     0.00401493     0.00273874
     78      1      Na         -0.00173865     0.00343528     0.00392831
     79      1      Na          0.00186574    -0.00342692     0.00201089
     80      1      Na          0.00273073     0.00177867    -0.00177925
     81      1      Na         -0.00137406    -0.00090428     0.00267561
     82      1      Na         -0.00263378     0.00160829     0.00113714
     83      1      Na         -0.00539429    -0.00385377     0.00479520
     84      1      Na         -0.00167310    -0.00323772    -0.00107460
     85      1      Na          0.00163821    -0.00244981    -0.00162385
     86      1      Na         -0.00316366     0.00100030    -0.00190875
     87      1      Na          0.00559813     0.00478349     0.00550330
     88      1      Na         -0.00113422    -0.00062751     0.00026505
     89      1      Na          0.00373119    -0.00301180     0.00198617
     90      1      Na         -0.00388843     0.00049697    -0.00311289
     91      1      Na         -0.00061108     0.00374443     0.00210114
     92      1      Na          0.00079416     0.00312585     0.00353036
     93      1      Na         -0.00260934     0.00388721    -0.00231934
     94      1      Na         -0.00331383    -0.00023752     0.00078371
     95      1      Na          0.00171472     0.00296783    -0.00343249
     96      1      Na          0.00217839     0.00255462    -0.00466881
     97      1      Na         -0.00060672     0.00145165     0.00422422
     98      1      Na          0.00180164    -0.00058153     0.00062171
     99      1      Na          0.00487802     0.00076232     0.00460816
    100      1      Na          0.00363618     0.00068672     0.00324568
    101      1      Na          0.00211095     0.00067315    -0.00216997
    102      1      Na         -0.00206563    -0.00032391    -0.00287928
    103      1      Na          0.00254969     0.00210830    -0.00290896
    104      1      Na          0.00246843    -0.00285497     0.00411978
    105      1      Na         -0.00198758    -0.00144654     0.00430254
    106      1      Na         -0.00446024     0.00127658    -0.00488313
    107      1      Na         -0.00166416    -0.00180478    -0.00405514
    108      1      Na         -0.00518463    -0.00223662    -0.00465595
    109      1      Na          0.00558709     0.00419607    -0.00035314
    110      1      Na         -0.00293149    -0.00224801    -0.00277004
    111      1      Na         -0.00215191     0.00322657    -0.00203061
    112      1      Na         -0.00435072    -0.00390773    -0.00090482
    113      1      Na          0.00157202    -0.00044101    -0.00379453
    114      1      Na          0.00202180    -0.00472040    -0.00196787
    115      1      Na         -0.00091502    -0.00186535    -0.00114191
    116      1      Na         -0.00074292     0.00522180     0.00398204
    117      1      Na          0.00423104     0.00210987    -0.00261095
    118      1      Na          0.00013304    -0.00110979     0.00270344
    119      1      Na          0.00486425    -0.00003153    -0.00435291
    120      1      Na         -0.00434771     0.00036375     0.00193228
    121      1      Na          0.00164228    -0.00223214     0.00095700
    122      1      Na          0.00474154     0.00073740     0.00165809
    123      1      Na          0.00356352     0.00092122    -0.00336599
    124      1      Na          0.00139198     0.00237537    -0.00027714
    125      1      Na          0.00050155     0.00253467    -0.00081410
    126      1      Na         -0.00290445    -0.00239750    -0.00304334
    127      1      Na          0.00122983     0.00379697     0.00239045
    128      1      Na          0.00165750    -0.00396505     0.00247933
 SUM OF ATOMIC FORCES           0.03081680     0.05194626    -0.02487358     0.06532063

 Centre of mass motion (COM):                            x =        0.0000070099
                                                         y =        0.0000059685
                                                         z =        0.0000041950

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               18
 TIME [fs]                    =                                         9.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736072383E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      249.49               259.48
 ENERGY DRIFT PER ATOM [K]    =          0.228452982823E+01   0.371316230370E-01
 POTENTIAL ENERGY[hartree]    =         -0.603757612201E+04  -0.603756744071E+04
 KINETIC ENERGY [hartree]     =          0.211249496958E+00   0.201605802284E+00
 TEMPERATURE [K]              =                     350.169              334.184
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381661595        0.0618338405
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567174017
  Total charge density g-space grids:           0.0567174017

     1 Broy./Diag. 0.10E+00    4.7     0.00648027     -6037.5747888096 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381660671        0.0618339329
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567174940
  Total charge density g-space grids:           0.0567174940

     2 Broy./Diag. 0.10E+00    6.9     0.00005217     -6037.5545040330  2.03E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652565        0.0618347435
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567183047
  Total charge density g-space grids:           0.0567183047

     3 Broy./Diag. 0.10E+00    7.8     0.00043367     -6037.5688781137 -1.44E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652260        0.0618347740
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567183351
  Total charge density g-space grids:           0.0567183351

     4 Broy./Diag. 0.10E+00    8.2     0.00006893     -6037.5749761796 -6.10E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381651891        0.0618348109
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567183721
  Total charge density g-space grids:           0.0567183721

     5 Broy./Diag. 0.10E+00    8.8     0.00018139     -6037.5763619609 -1.39E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652473        0.0618347527
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567183139
  Total charge density g-space grids:           0.0567183139

     6 Broy./Diag. 0.10E+00    9.6     0.00006154     -6037.5764612821 -9.93E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381653479        0.0618346521
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182133
  Total charge density g-space grids:           0.0567182133

     7 Broy./Diag. 0.10E+00   10.5     0.00011176     -6037.5753862451  1.08E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381653380        0.0618346620
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182232
  Total charge density g-space grids:           0.0567182232

     8 Broy./Diag. 0.10E+00   11.6     0.00001070     -6037.5756417205 -2.55E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652888        0.0618347112
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182724
  Total charge density g-space grids:           0.0567182724

     9 Broy./Diag. 0.10E+00   12.9     0.00004500     -6037.5764171237 -7.75E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652893        0.0618347107
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182719
  Total charge density g-space grids:           0.0567182719

    10 Broy./Diag. 0.10E+00   14.3     0.00000301     -6037.5766680635 -2.51E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652961        0.0618347039
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182651
  Total charge density g-space grids:           0.0567182651

    11 Broy./Diag. 0.10E+00   14.4     0.00001413     -6037.5765471007  1.21E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652982        0.0618347018
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182630
  Total charge density g-space grids:           0.0567182630

    12 Broy./Diag. 0.10E+00   14.3     0.00000356     -6037.5764603301  8.68E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381653004        0.0618346996
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182607
  Total charge density g-space grids:           0.0567182607

    13 Broy./Diag. 0.10E+00   14.3     0.00000474     -6037.5764075615  5.28E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652997        0.0618347003
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182615
  Total charge density g-space grids:           0.0567182615

    14 Broy./Diag. 0.10E+00   14.3     0.00000353     -6037.5763997560  7.81E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652989        0.0618347011
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182623
  Total charge density g-space grids:           0.0567182623

    15 Broy./Diag. 0.10E+00   14.3     0.00000287     -6037.5764092934 -9.54E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652985        0.0618347015
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182627
  Total charge density g-space grids:           0.0567182627

    16 Broy./Diag. 0.10E+00   14.3     0.00000083     -6037.5764134408 -4.15E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652978        0.0618347022
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182634
  Total charge density g-space grids:           0.0567182634

    17 Broy./Diag. 0.10E+00   14.3     0.00000188     -6037.5764232084 -9.77E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652978        0.0618347022
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182633
  Total charge density g-space grids:           0.0567182633

    18 Broy./Diag. 0.10E+00   14.3     0.00000012     -6037.5764227456  4.63E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652983        0.0618347017
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182628
  Total charge density g-space grids:           0.0567182628

    19 Broy./Diag. 0.10E+00   14.3     0.00000066     -6037.5764130426  9.70E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652983        0.0618347017
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182628
  Total charge density g-space grids:           0.0567182628

    20 Broy./Diag. 0.10E+00   14.3     0.00000004     -6037.5764092355  3.81E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9381652983        0.0618347017
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182628
  Total charge density g-space grids:           0.0567182628

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.72480912988794
  Hartree energy:                                            3418.78876250054509
  Exchange-correlation energy:                               -901.43913324752816
  Electronic entropic energy:                                  -0.02010273190682
  Fermi energy:                                                 0.04225314005519

  Total energy:                                             -6037.57640923551753

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.997646                              0.002354
       2     Na       1          9.000881                             -0.000881
       3     Na       1          8.997765                              0.002235
       4     Na       1          9.002600                             -0.002600
       5     Na       1          8.994978                              0.005022
       6     Na       1          9.002030                             -0.002030
       7     Na       1          8.993405                              0.006595
       8     Na       1          9.001987                             -0.001987
       9     Na       1          9.002637                             -0.002637
      10     Na       1          8.997808                              0.002192
      11     Na       1          9.005825                             -0.005825
      12     Na       1          9.000062                             -0.000062
      13     Na       1          9.003717                             -0.003717
      14     Na       1          8.991730                              0.008270
      15     Na       1          9.001726                             -0.001726
      16     Na       1          9.000599                             -0.000599
      17     Na       1          8.996109                              0.003891
      18     Na       1          9.001986                             -0.001986
      19     Na       1          8.998294                              0.001706
      20     Na       1          8.999144                              0.000856
      21     Na       1          9.003215                             -0.003215
      22     Na       1          8.994943                              0.005057
      23     Na       1          8.995225                              0.004775
      24     Na       1          9.005634                             -0.005634
      25     Na       1          8.998497                              0.001503
      26     Na       1          9.003469                             -0.003469
      27     Na       1          8.996563                              0.003437
      28     Na       1          9.000042                             -0.000042
      29     Na       1          8.996984                              0.003016
      30     Na       1          8.999307                              0.000693
      31     Na       1          8.997586                              0.002414
      32     Na       1          8.999414                              0.000586
      33     Na       1          8.999103                              0.000897
      34     Na       1          8.993287                              0.006713
      35     Na       1          8.997842                              0.002158
      36     Na       1          8.996786                              0.003214
      37     Na       1          9.000553                             -0.000553
      38     Na       1          8.996802                              0.003198
      39     Na       1          9.003498                             -0.003498
      40     Na       1          8.996337                              0.003663
      41     Na       1          8.997769                              0.002231
      42     Na       1          9.003092                             -0.003092
      43     Na       1          9.001994                             -0.001994
      44     Na       1          9.001526                             -0.001526
      45     Na       1          8.999961                              0.000039
      46     Na       1          9.000594                             -0.000594
      47     Na       1          8.998095                              0.001905
      48     Na       1          9.004032                             -0.004032
      49     Na       1          8.995675                              0.004325
      50     Na       1          8.998267                              0.001733
      51     Na       1          9.004958                             -0.004958
      52     Na       1          8.998811                              0.001189
      53     Na       1          9.003257                             -0.003257
      54     Na       1          8.997116                              0.002884
      55     Na       1          9.002557                             -0.002557
      56     Na       1          9.001349                             -0.001349
      57     Na       1          9.005286                             -0.005286
      58     Na       1          9.000957                             -0.000957
      59     Na       1          8.999027                              0.000973
      60     Na       1          8.999587                              0.000413
      61     Na       1          9.002211                             -0.002211
      62     Na       1          8.999286                              0.000714
      63     Na       1          9.003211                             -0.003211
      64     Na       1          8.993820                              0.006180
      65     Na       1          9.002784                             -0.002784
      66     Na       1          8.999488                              0.000512
      67     Na       1          9.000807                             -0.000807
      68     Na       1          9.000147                             -0.000147
      69     Na       1          8.997766                              0.002234
      70     Na       1          8.999922                              0.000078
      71     Na       1          9.007597                             -0.007597
      72     Na       1          8.995900                              0.004100
      73     Na       1          9.004815                             -0.004815
      74     Na       1          9.000403                             -0.000403
      75     Na       1          8.999961                              0.000039
      76     Na       1          9.003544                             -0.003544
      77     Na       1          8.997020                              0.002980
      78     Na       1          9.002770                             -0.002770
      79     Na       1          9.001871                             -0.001871
      80     Na       1          9.002747                             -0.002747
      81     Na       1          8.999151                              0.000849
      82     Na       1          8.994797                              0.005203
      83     Na       1          8.999548                              0.000452
      84     Na       1          8.999944                              0.000056
      85     Na       1          8.995751                              0.004249
      86     Na       1          8.999125                              0.000875
      87     Na       1          8.998960                              0.001040
      88     Na       1          8.999108                              0.000892
      89     Na       1          8.997555                              0.002445
      90     Na       1          9.002586                             -0.002586
      91     Na       1          8.998736                              0.001264
      92     Na       1          9.002871                             -0.002871
      93     Na       1          8.999405                              0.000595
      94     Na       1          9.001172                             -0.001172
      95     Na       1          9.001191                             -0.001191
      96     Na       1          8.995371                              0.004629
      97     Na       1          9.004167                             -0.004167
      98     Na       1          8.998682                              0.001318
      99     Na       1          8.995379                              0.004621
     100     Na       1          9.000773                             -0.000773
     101     Na       1          8.998747                              0.001253
     102     Na       1          9.002018                             -0.002018
     103     Na       1          8.997985                              0.002015
     104     Na       1          8.997739                              0.002261
     105     Na       1          9.006474                             -0.006474
     106     Na       1          8.993348                              0.006652
     107     Na       1          9.002902                             -0.002902
     108     Na       1          9.000770                             -0.000770
     109     Na       1          8.997274                              0.002726
     110     Na       1          8.996347                              0.003653
     111     Na       1          9.005789                             -0.005789
     112     Na       1          9.000527                             -0.000527
     113     Na       1          8.997695                              0.002305
     114     Na       1          9.001323                             -0.001323
     115     Na       1          9.002565                             -0.002565
     116     Na       1          9.001875                             -0.001875
     117     Na       1          9.002542                             -0.002542
     118     Na       1          9.000997                             -0.000997
     119     Na       1          9.001113                             -0.001113
     120     Na       1          9.001929                             -0.001929
     121     Na       1          9.001022                             -0.001022
     122     Na       1          9.002200                             -0.002200
     123     Na       1          9.001978                             -0.001978
     124     Na       1          9.002567                             -0.002567
     125     Na       1          9.001872                             -0.001872
     126     Na       1          8.997818                              0.002182
     127     Na       1          9.004845                             -0.004845
     128     Na       1          8.997475                              0.002525
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.005                        -0.005
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.006                        -0.006
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.002                        -0.002
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.004                        -0.004
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.005                        -0.005
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.006                        -0.006
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.004                        -0.004
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.005                        -0.005
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.002                        -0.002
     49       Na     1       9.000          9.005                        -0.005
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.002                        -0.002
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.001                        -0.001
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.002                        -0.002
     63       Na     1       9.000          9.002                        -0.002
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.005                        -0.005
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.001                        -0.001
     81       Na     1       9.000          9.006                        -0.006
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.005                        -0.005
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.005                        -0.005
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.005                        -0.005
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.002                        -0.002
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.005                        -0.005
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.002                        -0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.002                        -0.002
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.002                        -0.002
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.453
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9381652982        0.0618347018
  Core density on regular grids:             1151.9948835612       -0.0051164388
  Total charge density on r-space grids:        0.0567182630
  Total charge density g-space grids:           0.0567182630


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.576413105492065


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00388056     0.00128533    -0.00283002
      2      1      Na          0.00100231    -0.00232479    -0.00207675
      3      1      Na         -0.00149579    -0.00006083     0.00176238
      4      1      Na          0.00092973     0.00385207    -0.00072882
      5      1      Na          0.00258604    -0.00012732     0.00245763
      6      1      Na         -0.00007373    -0.00018381    -0.00480018
      7      1      Na          0.00399861    -0.00071833    -0.00142386
      8      1      Na         -0.00448352     0.00271134    -0.00078798
      9      1      Na          0.00267893    -0.00186563     0.00164595
     10      1      Na         -0.00310334     0.00072572    -0.00110281
     11      1      Na         -0.00168482     0.00310678    -0.00029032
     12      1      Na         -0.00043374    -0.00262847    -0.00387130
     13      1      Na          0.00440472     0.00164219     0.00318534
     14      1      Na          0.00001330    -0.00379289    -0.00217992
     15      1      Na         -0.00354112     0.00241427     0.00379744
     16      1      Na          0.00129062     0.00035414     0.00138520
     17      1      Na         -0.00394289     0.00436457    -0.00279711
     18      1      Na         -0.00264508     0.00113191     0.00133660
     19      1      Na          0.00081521     0.00375271    -0.00348108
     20      1      Na         -0.00056547    -0.00168779     0.00097304
     21      1      Na          0.00074941     0.00427915     0.00089202
     22      1      Na          0.00223301     0.00393118    -0.00249660
     23      1      Na          0.00513769     0.00367970    -0.00168780
     24      1      Na          0.00232837    -0.00470234     0.00299472
     25      1      Na          0.00227307    -0.00100722    -0.00032245
     26      1      Na          0.00497474    -0.00263597    -0.00443019
     27      1      Na          0.00091298     0.00495438     0.00103183
     28      1      Na          0.00171629     0.00363149     0.00373621
     29      1      Na         -0.00318223     0.00536476     0.00033955
     30      1      Na          0.00301852     0.00394912    -0.00296189
     31      1      Na         -0.00381815    -0.00433298    -0.00213911
     32      1      Na         -0.00030128     0.00034087    -0.00261702
     33      1      Na          0.00088111    -0.00328282    -0.00326432
     34      1      Na          0.00192022     0.00111309     0.00014555
     35      1      Na          0.00214146    -0.00050006    -0.00003070
     36      1      Na          0.00311503     0.00254281     0.00310595
     37      1      Na         -0.00277689    -0.00139604    -0.00162589
     38      1      Na         -0.00201884     0.00227083     0.00027859
     39      1      Na          0.00403997    -0.00316933     0.00433958
     40      1      Na         -0.00530440     0.00495355     0.00285083
     41      1      Na          0.00293335     0.00294944    -0.00355725
     42      1      Na         -0.00153255     0.00219261    -0.00131760
     43      1      Na         -0.00076144    -0.00205511    -0.00167613
     44      1      Na          0.00250018    -0.00076367     0.00480823
     45      1      Na         -0.00367215    -0.00442730     0.00521568
     46      1      Na         -0.00327603    -0.00151576     0.00136190
     47      1      Na          0.00038211     0.00216409    -0.00116833
     48      1      Na          0.00110214     0.00470272     0.00395461
     49      1      Na         -0.00468037    -0.00385253    -0.00191874
     50      1      Na          0.00012608    -0.00160655     0.00174005
     51      1      Na          0.00060559     0.00431319     0.00460445
     52      1      Na         -0.00320285     0.00202475    -0.00316829
     53      1      Na          0.00065981     0.00012556    -0.00172229
     54      1      Na          0.00374453     0.00337781     0.00235437
     55      1      Na         -0.00472500    -0.00359802    -0.00385886
     56      1      Na          0.00082568     0.00122623    -0.00513713
     57      1      Na         -0.00360388     0.00541795    -0.00089607
     58      1      Na          0.00279598    -0.00228258    -0.00427868
     59      1      Na          0.00334690     0.00465048    -0.00451387
     60      1      Na          0.00184390    -0.00235041    -0.00247816
     61      1      Na         -0.00124681    -0.00077565    -0.00224225
     62      1      Na          0.00093277     0.00192542     0.00280646
     63      1      Na         -0.00374573     0.00238838    -0.00277686
     64      1      Na         -0.00192410     0.00045499    -0.00110591
     65      1      Na          0.00115555    -0.00197072     0.00422455
     66      1      Na          0.00341421     0.00052003    -0.00400899
     67      1      Na          0.00020220    -0.00064837    -0.00346351
     68      1      Na         -0.00413323    -0.00087550     0.00406333
     69      1      Na          0.00108841     0.00264966     0.00275433
     70      1      Na         -0.00220883     0.00177205     0.00058208
     71      1      Na         -0.00055379    -0.00154795    -0.00060219
     72      1      Na          0.00468521     0.00100482    -0.00160357
     73      1      Na         -0.00007017    -0.00340012    -0.00000235
     74      1      Na         -0.00103332     0.00452411     0.00067991
     75      1      Na          0.00059123    -0.00107151    -0.00157517
     76      1      Na         -0.00006207    -0.00291192    -0.00208866
     77      1      Na          0.00168875    -0.00521225     0.00210808
     78      1      Na         -0.00147190     0.00334078     0.00449941
     79      1      Na          0.00166363    -0.00328895     0.00241044
     80      1      Na          0.00254465     0.00104914    -0.00151591
     81      1      Na         -0.00110384    -0.00120477     0.00203265
     82      1      Na         -0.00198081     0.00138922     0.00145818
     83      1      Na         -0.00522095    -0.00310854     0.00464048
     84      1      Na         -0.00143020    -0.00368513    -0.00143889
     85      1      Na          0.00201112    -0.00225792    -0.00138090
     86      1      Na         -0.00300728     0.00075474    -0.00227130
     87      1      Na          0.00543726     0.00402077     0.00533439
     88      1      Na         -0.00146818    -0.00033999     0.00000143
     89      1      Na          0.00315777    -0.00341254     0.00236831
     90      1      Na         -0.00373676     0.00022309    -0.00292886
     91      1      Na         -0.00030088     0.00365174     0.00250465
     92      1      Na          0.00051742     0.00297023     0.00337663
     93      1      Na         -0.00238449     0.00373122    -0.00159619
     94      1      Na         -0.00317547    -0.00053624     0.00113755
     95      1      Na          0.00215430     0.00285010    -0.00395341
     96      1      Na          0.00196118     0.00236460    -0.00453583
     97      1      Na         -0.00094068     0.00119674    -0.00468766
     98      1      Na          0.00162335    -0.00090647     0.00095051
     99      1      Na          0.00478082     0.00044942     0.00448576
    100      1      Na          0.00351727     0.00103499     0.00309257
    101      1      Na          0.00252383     0.00102137    -0.00198109
    102      1      Na         -0.00242847    -0.00001061    -0.00271945
    103      1      Na          0.00238884     0.00249274    -0.00272879
    104      1      Na          0.00227248    -0.00264612     0.00399355
    105      1      Na         -0.00299937    -0.00182843     0.00428349
    106      1      Na         -0.00380236     0.00100123     0.00458873
    107      1      Na         -0.00205678    -0.00106984    -0.00459396
    108      1      Na         -0.00449282    -0.00258895    -0.00445570
    109      1      Na          0.00552889     0.00406484    -0.00068648
    110      1      Na         -0.00339303    -0.00205503    -0.00322438
    111      1      Na         -0.00257752     0.00373801    -0.00181943
    112      1      Na          0.00544848    -0.00451820    -0.00128221
    113      1      Na          0.00256191    -0.00011558    -0.00372609
    114      1      Na          0.00182194    -0.00463103    -0.00236147
    115      1      Na         -0.00009852    -0.00220672    -0.00037534
    116      1      Na         -0.00110288     0.00525952     0.00458943
    117      1      Na          0.00413768     0.00252625    -0.00239846
    118      1      Na         -0.00014182    -0.00143696     0.00256860
    119      1      Na          0.00470838    -0.00034773    -0.00368926
    120      1      Na          0.00467017     0.00073292     0.00173798
    121      1      Na          0.00142699    -0.00201825     0.00069595
    122      1      Na          0.00467996     0.00111671     0.00141469
    123      1      Na          0.00343470     0.00130097    -0.00320083
    124      1      Na          0.00116473     0.00174750     0.00003026
    125      1      Na          0.00084891     0.00237176    -0.00053112
    126      1      Na         -0.00335950    -0.00220156    -0.00353016
    127      1      Na          0.00166389     0.00440088     0.00288571
    128      1      Na          0.00143030    -0.00380299     0.00230265
 SUM OF ATOMIC FORCES           0.03926920     0.05003666    -0.02581970     0.06864688

 Centre of mass motion (COM):                            x =        0.0000070880
                                                         y =        0.0000061171
                                                         z =        0.0000040621

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               19
 TIME [fs]                    =                                         9.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736064995E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      249.51               258.95
 ENERGY DRIFT PER ATOM [K]    =          0.246680647136E+01   0.165009246633E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757641311E+04  -0.603756791294E+04
 KINETIC ENERGY [hartree]     =          0.208149350854E+00   0.201950199577E+00
 TEMPERATURE [K]              =                     345.030              334.755
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384740998        0.0615259002
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564058170
  Total charge density g-space grids:           0.0564058170

     1 Broy./Diag. 0.10E+00    4.7     0.00653894     -6037.5751219591 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384740007        0.0615259993
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564059161
  Total charge density g-space grids:           0.0564059161

     2 Broy./Diag. 0.10E+00    6.9     0.00004898     -6037.5520163541  2.31E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731330        0.0615268670
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067838
  Total charge density g-space grids:           0.0564067838

     3 Broy./Diag. 0.10E+00    7.8     0.00040630     -6037.5682907161 -1.63E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384730996        0.0615269004
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564068172
  Total charge density g-space grids:           0.0564068172

     4 Broy./Diag. 0.10E+00    8.2     0.00007190     -6037.5752013083 -6.91E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384730593        0.0615269407
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564068575
  Total charge density g-space grids:           0.0564068575

     5 Broy./Diag. 0.10E+00    8.8     0.00018677     -6037.5767958784 -1.59E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731225        0.0615268775
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067943
  Total charge density g-space grids:           0.0564067943

     6 Broy./Diag. 0.10E+00    9.6     0.00006077     -6037.5768929460 -9.71E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384732331        0.0615267669
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564066837
  Total charge density g-space grids:           0.0564066837

     7 Broy./Diag. 0.10E+00   10.5     0.00011263     -6037.5756260071  1.27E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384732221        0.0615267779
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564066947
  Total charge density g-space grids:           0.0564066947

     8 Broy./Diag. 0.10E+00   11.6     0.00001110     -6037.5758915017 -2.65E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731667        0.0615268333
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067501
  Total charge density g-space grids:           0.0564067501

     9 Broy./Diag. 0.10E+00   12.9     0.00004693     -6037.5767845062 -8.93E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731674        0.0615268326
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067494
  Total charge density g-space grids:           0.0564067494

    10 Broy./Diag. 0.10E+00   14.3     0.00000292     -6037.5770664910 -2.82E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731759        0.0615268241
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067409
  Total charge density g-space grids:           0.0564067409

    11 Broy./Diag. 0.10E+00   14.4     0.00001395     -6037.5769179151  1.49E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731781        0.0615268219
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067387
  Total charge density g-space grids:           0.0564067387

    12 Broy./Diag. 0.10E+00   14.3     0.00000372     -6037.5768158447  1.02E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731806        0.0615268194
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067362
  Total charge density g-space grids:           0.0564067362

    13 Broy./Diag. 0.10E+00   14.3     0.00000504     -6037.5767569837  5.89E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731795        0.0615268205
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067373
  Total charge density g-space grids:           0.0564067373

    14 Broy./Diag. 0.10E+00   14.3     0.00000382     -6037.5767507437  6.24E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731785        0.0615268215
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067383
  Total charge density g-space grids:           0.0564067383

    15 Broy./Diag. 0.10E+00   14.3     0.00000313     -6037.5767644914 -1.37E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731782        0.0615268218
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067386
  Total charge density g-space grids:           0.0564067386

    16 Broy./Diag. 0.10E+00   14.3     0.00000084     -6037.5767697893 -5.30E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731774        0.0615268226
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067394
  Total charge density g-space grids:           0.0564067394

    17 Broy./Diag. 0.10E+00   14.3     0.00000188     -6037.5767799342 -1.01E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731775        0.0615268225
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067393
  Total charge density g-space grids:           0.0564067393

    18 Broy./Diag. 0.10E+00   14.3     0.00000012     -6037.5767793295  6.05E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731781        0.0615268219
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067387
  Total charge density g-space grids:           0.0564067387

    19 Broy./Diag. 0.10E+00   14.3     0.00000065     -6037.5767686716  1.07E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731780        0.0615268220
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067388
  Total charge density g-space grids:           0.0564067388

    20 Broy./Diag. 0.10E+00   14.3     0.00000004     -6037.5767645457  4.13E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9384731780        0.0615268220
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067388
  Total charge density g-space grids:           0.0564067388

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.72691805204886
  Hartree energy:                                            3418.78710427984151
  Exchange-correlation energy:                               -901.43998667770279
  Electronic entropic energy:                                  -0.02005531336826
  Fermi energy:                                                 0.04224933736192

  Total energy:                                             -6037.57676454569719

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.997518                              0.002482
       2     Na       1          9.000928                             -0.000928
       3     Na       1          8.997655                              0.002345
       4     Na       1          9.002823                             -0.002823
       5     Na       1          8.994774                              0.005226
       6     Na       1          9.002076                             -0.002076
       7     Na       1          8.993100                              0.006900
       8     Na       1          9.002126                             -0.002126
       9     Na       1          9.002747                             -0.002747
      10     Na       1          8.997826                              0.002174
      11     Na       1          9.006155                             -0.006155
      12     Na       1          9.000066                             -0.000066
      13     Na       1          9.003889                             -0.003889
      14     Na       1          8.991186                              0.008814
      15     Na       1          9.001862                             -0.001862
      16     Na       1          9.000739                             -0.000739
      17     Na       1          8.995842                              0.004158
      18     Na       1          9.002076                             -0.002076
      19     Na       1          8.998121                              0.001879
      20     Na       1          8.999097                              0.000903
      21     Na       1          9.003558                             -0.003558
      22     Na       1          8.994629                              0.005371
      23     Na       1          8.994984                              0.005016
      24     Na       1          9.006083                             -0.006083
      25     Na       1          8.998473                              0.001527
      26     Na       1          9.003643                             -0.003643
      27     Na       1          8.996393                              0.003607
      28     Na       1          8.999966                              0.000034
      29     Na       1          8.996730                              0.003270
      30     Na       1          8.999319                              0.000681
      31     Na       1          8.997483                              0.002517
      32     Na       1          8.999388                              0.000612
      33     Na       1          8.999141                              0.000859
      34     Na       1          8.992879                              0.007121
      35     Na       1          8.997786                              0.002214
      36     Na       1          8.996573                              0.003427
      37     Na       1          9.000588                             -0.000588
      38     Na       1          8.996603                              0.003397
      39     Na       1          9.003646                             -0.003646
      40     Na       1          8.996140                              0.003860
      41     Na       1          8.997442                              0.002558
      42     Na       1          9.003225                             -0.003225
      43     Na       1          9.002088                             -0.002088
      44     Na       1          9.001555                             -0.001555
      45     Na       1          8.999931                              0.000069
      46     Na       1          9.000575                             -0.000575
      47     Na       1          8.998030                              0.001970
      48     Na       1          9.004163                             -0.004163
      49     Na       1          8.995393                              0.004607
      50     Na       1          8.998076                              0.001924
      51     Na       1          9.005215                             -0.005215
      52     Na       1          8.998702                              0.001298
      53     Na       1          9.003498                             -0.003498
      54     Na       1          8.996895                              0.003105
      55     Na       1          9.002790                             -0.002790
      56     Na       1          9.001398                             -0.001398
      57     Na       1          9.005638                             -0.005638
      58     Na       1          9.001027                             -0.001027
      59     Na       1          8.999024                              0.000976
      60     Na       1          8.999491                              0.000509
      61     Na       1          9.002348                             -0.002348
      62     Na       1          8.999202                              0.000798
      63     Na       1          9.003303                             -0.003303
      64     Na       1          8.993400                              0.006600
      65     Na       1          9.003013                             -0.003013
      66     Na       1          8.999428                              0.000572
      67     Na       1          9.000933                             -0.000933
      68     Na       1          9.000221                             -0.000221
      69     Na       1          8.997606                              0.002394
      70     Na       1          9.000044                             -0.000044
      71     Na       1          9.008161                             -0.008161
      72     Na       1          8.995582                              0.004418
      73     Na       1          9.005093                             -0.005093
      74     Na       1          9.000428                             -0.000428
      75     Na       1          8.999949                              0.000051
      76     Na       1          9.003753                             -0.003753
      77     Na       1          8.996913                              0.003087
      78     Na       1          9.002943                             -0.002943
      79     Na       1          9.001972                             -0.001972
      80     Na       1          9.002850                             -0.002850
      81     Na       1          8.999198                              0.000802
      82     Na       1          8.994493                              0.005507
      83     Na       1          8.999533                              0.000467
      84     Na       1          8.999980                              0.000020
      85     Na       1          8.995469                              0.004531
      86     Na       1          8.999141                              0.000859
      87     Na       1          8.998959                              0.001041
      88     Na       1          8.999058                              0.000942
      89     Na       1          8.997481                              0.002519
      90     Na       1          9.002673                             -0.002673
      91     Na       1          8.998665                              0.001335
      92     Na       1          9.002975                             -0.002975
      93     Na       1          8.999392                              0.000608
      94     Na       1          9.001251                             -0.001251
      95     Na       1          9.001278                             -0.001278
      96     Na       1          8.995096                              0.004904
      97     Na       1          9.004465                             -0.004465
      98     Na       1          8.998557                              0.001443
      99     Na       1          8.995148                              0.004852
     100     Na       1          9.000729                             -0.000729
     101     Na       1          8.998698                              0.001302
     102     Na       1          9.002125                             -0.002125
     103     Na       1          8.997850                              0.002150
     104     Na       1          8.997558                              0.002442
     105     Na       1          9.006981                             -0.006981
     106     Na       1          8.992837                              0.007163
     107     Na       1          9.003131                             -0.003131
     108     Na       1          9.000779                             -0.000779
     109     Na       1          8.997076                              0.002924
     110     Na       1          8.996132                              0.003868
     111     Na       1          9.006056                             -0.006056
     112     Na       1          9.000562                             -0.000562
     113     Na       1          8.997658                              0.002342
     114     Na       1          9.001363                             -0.001363
     115     Na       1          9.002831                             -0.002831
     116     Na       1          9.002009                             -0.002009
     117     Na       1          9.002593                             -0.002593
     118     Na       1          9.000999                             -0.000999
     119     Na       1          9.001165                             -0.001165
     120     Na       1          9.001943                             -0.001943
     121     Na       1          9.001088                             -0.001088
     122     Na       1          9.002292                             -0.002292
     123     Na       1          9.002090                             -0.002090
     124     Na       1          9.002684                             -0.002684
     125     Na       1          9.001907                             -0.001907
     126     Na       1          8.997690                              0.002310
     127     Na       1          9.005178                             -0.005178
     128     Na       1          8.997279                              0.002721
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.005                        -0.005
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.006                        -0.006
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.002                        -0.002
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.004                        -0.004
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.005                        -0.005
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.006                        -0.006
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.005                        -0.005
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.002                        -0.002
     49       Na     1       9.000          9.005                        -0.005
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.002                        -0.002
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.001                        -0.001
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.002                        -0.002
     63       Na     1       9.000          9.002                        -0.002
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.003                        -0.003
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.005                        -0.005
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.001                        -0.001
     81       Na     1       9.000          9.006                        -0.006
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.005                        -0.005
     84       Na     1       9.000          9.003                        -0.003
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.005                        -0.005
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.005                        -0.005
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.005                        -0.005
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.002                        -0.002
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.005                        -0.005
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.002                        -0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.002                        -0.002
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.002                        -0.002
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.454
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384731779        0.0615268221
  Core density on regular grids:             1151.9948799168       -0.0051200832
  Total charge density on r-space grids:        0.0564067389
  Total charge density g-space grids:           0.0564067389


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.576768813512899


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00328361     0.00160344    -0.00261772
      2      1      Na          0.00074963    -0.00212563    -0.00186962
      3      1      Na         -0.00128426     0.00023671     0.00212369
      4      1      Na          0.00013805    -0.00509645    -0.00105103
      5      1      Na          0.00195725     0.00015189     0.00227186
      6      1      Na         -0.00038260     0.00012664     0.00407876
      7      1      Na          0.00389713    -0.00043785    -0.00175629
      8      1      Na         -0.00392770     0.00308326    -0.00047611
      9      1      Na          0.00314134    -0.00227573     0.00203974
     10      1      Na         -0.00294630    -0.00001660    -0.00084694
     11      1      Na         -0.00144500     0.00251891    -0.00000138
     12      1      Na         -0.00077572    -0.00247385    -0.00436973
     13      1      Na          0.00432757     0.00141025     0.00362145
     14      1      Na          0.00033201    -0.00369066    -0.00254683
     15      1      Na         -0.00336235     0.00174495     0.00364989
     16      1      Na          0.00061280     0.00008890     0.00117624
     17      1      Na         -0.00381476    -0.00541056    -0.00327192
     18      1      Na         -0.00245888     0.00089512     0.00110071
     19      1      Na          0.00052494     0.00360478    -0.00330827
     20      1      Na         -0.00028362    -0.00202185     0.00073665
     21      1      Na          0.00046674     0.00418180     0.00011894
     22      1      Na          0.00261872     0.00384494    -0.00230026
     23      1      Na          0.00452588     0.00346994    -0.00139589
     24      1      Na          0.00340586    -0.00468817     0.00288612
     25      1      Na          0.00267724    -0.00133883    -0.00003781
     26      1      Na          0.00438691    -0.00303684    -0.00500609
     27      1      Na          0.00063077    -0.00388137     0.00076306
     28      1      Na          0.00148011     0.00349705     0.00358367
     29      1      Na         -0.00250253     0.00523063     0.00004724
     30      1      Na          0.00347673     0.00388655    -0.00280115
     31      1      Na         -0.00372311     0.00525729    -0.00253550
     32      1      Na         -0.00000790     0.00008170    -0.00300004
     33      1      Na          0.00009575    -0.00378213    -0.00376796
     34      1      Na          0.00174012     0.00145238     0.00045220
     35      1      Na          0.00151899    -0.00079441     0.00026172
     36      1      Na          0.00360660     0.00298915     0.00298589
     37      1      Na         -0.00216440    -0.00172183    -0.00136199
     38      1      Na         -0.00178859     0.00164289     0.00000216
     39      1      Na          0.00389181    -0.00299415     0.00421507
     40      1      Na         -0.00461944     0.00477197     0.00265053
     41      1      Na          0.00272834     0.00273785    -0.00291169
     42      1      Na         -0.00130735     0.00257276    -0.00106787
     43      1      Na         -0.00048965    -0.00184545    -0.00144061
     44      1      Na          0.00230440    -0.00046399     0.00471440
     45      1      Na         -0.00300914    -0.00378664     0.00506403
     46      1      Na         -0.00312836    -0.00127478     0.00171184
     47      1      Na          0.00011330     0.00196485    -0.00045157
     48      1      Na          0.00082574     0.00410761     0.00376122
     49      1      Na         -0.00405230    -0.00363234    -0.00166172
     50      1      Na         -0.00015224    -0.00136796     0.00152339
     51      1      Na          0.00030719     0.00418014     0.00447845
     52      1      Na         -0.00369295     0.00244934    -0.00367848
     53      1      Na          0.00040485    -0.00065680    -0.00206812
     54      1      Na          0.00359568     0.00322575     0.00217770
     55      1      Na         -0.00403588    -0.00341214    -0.00317452
     56      1      Na          0.00119044     0.00160911    -0.00510437
     57      1      Na         -0.00408174     0.00542393    -0.00060641
     58      1      Na          0.00217722    -0.00207636    -0.00476936
     59      1      Na          0.00317770     0.00450030     0.00527540
     60      1      Na          0.00162176    -0.00211696    -0.00226352
     61      1      Na         -0.00100138    -0.00110026    -0.00262096
     62      1      Na          0.00068196     0.00231000     0.00267360
     63      1      Na         -0.00359512     0.00219518    -0.00256472
     64      1      Na         -0.00230390     0.00080577    -0.00144100
     65      1      Na          0.00156039    -0.00239542    -0.00497712
     66      1      Na          0.00333148     0.00088786    -0.00455058
     67      1      Na          0.00055104    -0.00100391    -0.00395971
     68      1      Na         -0.00457079    -0.00122151     0.00353283
     69      1      Na          0.00083930     0.00245805     0.00258244
     70      1      Na         -0.00258530     0.00159508     0.00143347
     71      1      Na         -0.00087625    -0.00192427    -0.00140877
     72      1      Na          0.00461732     0.00134778    -0.00133585
     73      1      Na         -0.00035775    -0.00283491    -0.00029700
     74      1      Na         -0.00074614     0.00396850     0.00099762
     75      1      Na          0.00090965    -0.00082560    -0.00135709
     76      1      Na          0.00024182    -0.00229446    -0.00184739
     77      1      Na          0.00201793    -0.00459864     0.00138219
     78      1      Na         -0.00117676     0.00313553    -0.00473085
     79      1      Na          0.00145493    -0.00315272     0.00281286
     80      1      Na          0.00237147     0.00031135    -0.00125773
     81      1      Na         -0.00084341    -0.00150918     0.00138336
     82      1      Na         -0.00130976     0.00116812     0.00177415
     83      1      Na         -0.00506035    -0.00245257     0.00449321
     84      1      Na         -0.00117931    -0.00415557    -0.00181489
     85      1      Na          0.00237732    -0.00206536    -0.00113160
     86      1      Na         -0.00284760     0.00049801    -0.00262823
     87      1      Na          0.00529495     0.00337512     0.00517972
     88      1      Na         -0.00180477    -0.00004647    -0.00026794
     89      1      Na          0.00257898    -0.00384436     0.00276967
     90      1      Na         -0.00358264    -0.00004437    -0.00274601
     91      1      Na          0.00001885     0.00356412     0.00289157
     92      1      Na          0.00023554     0.00281248     0.00321818
     93      1      Na         -0.00216418     0.00358345    -0.00084451
     94      1      Na         -0.00303343    -0.00083553     0.00148980
     95      1      Na          0.00260856     0.00271938     0.00540945
     96      1      Na          0.00174305     0.00217439    -0.00439637
     97      1      Na         -0.00124331     0.00091969    -0.00412823
     98      1      Na          0.00144129    -0.00123900     0.00127837
     99      1      Na          0.00468031     0.00013882     0.00435434
    100      1      Na          0.00339809     0.00137870     0.00293627
    101      1      Na          0.00294607     0.00137219    -0.00178003
    102      1      Na         -0.00279848     0.00030670    -0.00255765
    103      1      Na          0.00222874     0.00287435    -0.00254650
    104      1      Na          0.00207728    -0.00243495     0.00386867
    105      1      Na         -0.00416998    -0.00225510     0.00427069
    106      1      Na         -0.00307773     0.00070814     0.00389956
    107      1      Na         -0.00242399    -0.00027498     0.00458426
    108      1      Na         -0.00383674    -0.00296007    -0.00428334
    109      1      Na          0.00546567     0.00392924    -0.00101147
    110      1      Na         -0.00388915    -0.00185496    -0.00370951
    111      1      Na         -0.00302753     0.00429212    -0.00160098
    112      1      Na          0.00482087     0.00530073    -0.00158831
    113      1      Na          0.00359305     0.00021897    -0.00368207
    114      1      Na          0.00162202    -0.00452821    -0.00274917
    115      1      Na          0.00074898    -0.00259736     0.00043020
    116      1      Na         -0.00141837     0.00516405    -0.00525997
    117      1      Na          0.00404616     0.00293332    -0.00218309
    118      1      Na         -0.00041607    -0.00176528     0.00242849
    119      1      Na          0.00456466    -0.00065341    -0.00305404
    120      1      Na          0.00411575     0.00107310     0.00150253
    121      1      Na          0.00121061    -0.00179895     0.00043544
    122      1      Na          0.00462239     0.00149214     0.00116728
    123      1      Na          0.00330276     0.00167086    -0.00303397
    124      1      Na          0.00094457     0.00111331     0.00033289
    125      1      Na          0.00117391     0.00221509    -0.00024692
    126      1      Na         -0.00384701    -0.00200529    -0.00403907
    127      1      Na          0.00210057     0.00506606     0.00340354
    128      1      Na          0.00120209    -0.00363928     0.00211016
 SUM OF ATOMIC FORCES           0.03704957     0.03888831    -0.01865456     0.05685916

 Centre of mass motion (COM):                            x =        0.0000072475
                                                         y =        0.0000062993
                                                         z =        0.0000039829

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               20
 TIME [fs]                    =                                        10.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736057857E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      249.46               258.48
 ENERGY DRIFT PER ATOM [K]    =          0.264289598163E+01   0.288903583383E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757676881E+04  -0.603756835574E+04
 KINETIC ENERGY [hartree]     =          0.209282453478E+00   0.202316812272E+00
 TEMPERATURE [K]              =                     346.909              335.362
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387807416        0.0612192584
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561017698
  Total charge density g-space grids:           0.0561017698

     1 Broy./Diag. 0.10E+00    4.7     0.01861543     -6037.5751033758 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387806510        0.0612193490
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561018604
  Total charge density g-space grids:           0.0561018604

     2 Broy./Diag. 0.10E+00    6.9     0.00005493     -6037.5606051217  1.45E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798567        0.0612201433
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026547
  Total charge density g-space grids:           0.0561026547

     3 Broy./Diag. 0.10E+00    7.8     0.00045544     -6037.5710858019 -1.05E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798247        0.0612201753
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026867
  Total charge density g-space grids:           0.0561026867

     4 Broy./Diag. 0.10E+00    8.2     0.00007069     -6037.5756203225 -4.53E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387797807        0.0612202193
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561027307
  Total charge density g-space grids:           0.0561027307

     5 Broy./Diag. 0.10E+00    8.8     0.00019282     -6037.5767273373 -1.11E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798344        0.0612201656
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026769
  Total charge density g-space grids:           0.0561026769

     6 Broy./Diag. 0.10E+00    9.6     0.00007125     -6037.5769360141 -2.09E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387799219        0.0612200781
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561025895
  Total charge density g-space grids:           0.0561025895

     7 Broy./Diag. 0.10E+00   10.5     0.00011180     -6037.5763555181  5.80E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387799143        0.0612200857
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561025971
  Total charge density g-space grids:           0.0561025971

     8 Broy./Diag. 0.10E+00   11.6     0.00001255     -6037.5766594135 -3.04E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798796        0.0612201204
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026318
  Total charge density g-space grids:           0.0561026318

     9 Broy./Diag. 0.10E+00   12.9     0.00004552     -6037.5771603787 -5.01E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798795        0.0612201205
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026319
  Total charge density g-space grids:           0.0561026319

    10 Broy./Diag. 0.10E+00   14.2     0.00000455     -6037.5773455309 -1.85E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798817        0.0612201183
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026297
  Total charge density g-space grids:           0.0561026297

    11 Broy./Diag. 0.10E+00   14.3     0.00002397     -6037.5772888784  5.67E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798831        0.0612201169
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026282
  Total charge density g-space grids:           0.0561026282

    12 Broy./Diag. 0.10E+00   14.2     0.00000463     -6037.5772359373  5.29E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798849        0.0612201151
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026265
  Total charge density g-space grids:           0.0561026265

    13 Broy./Diag. 0.10E+00   14.2     0.00000546     -6037.5771982617  3.77E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798850        0.0612201150
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026264
  Total charge density g-space grids:           0.0561026264

    14 Broy./Diag. 0.10E+00   14.3     0.00000480     -6037.5771840649  1.42E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798849        0.0612201151
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026265
  Total charge density g-space grids:           0.0561026265

    15 Broy./Diag. 0.10E+00   14.2     0.00000378     -6037.5771817758  2.29E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798846        0.0612201154
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026268
  Total charge density g-space grids:           0.0561026268

    16 Broy./Diag. 0.10E+00   14.3     0.00000096     -6037.5771823788 -6.03E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798837        0.0612201163
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026276
  Total charge density g-space grids:           0.0561026276

    17 Broy./Diag. 0.10E+00   14.2     0.00000224     -6037.5771909342 -8.56E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798838        0.0612201162
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026276
  Total charge density g-space grids:           0.0561026276

    18 Broy./Diag. 0.10E+00   14.3     0.00000014     -6037.5771904022  5.32E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798842        0.0612201158
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026272
  Total charge density g-space grids:           0.0561026272

    19 Broy./Diag. 0.10E+00   14.3     0.00000071     -6037.5771829914  7.41E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798842        0.0612201158
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026272
  Total charge density g-space grids:           0.0561026272

    20 Broy./Diag. 0.10E+00   14.3     0.00000004     -6037.5771799659  3.03E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9387798842        0.0612201158
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026272
  Total charge density g-space grids:           0.0561026272

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.72923287683625
  Hartree energy:                                            3418.78524647834956
  Exchange-correlation energy:                               -901.44091068499245
  Electronic entropic energy:                                  -0.02000374955977
  Fermi energy:                                                 0.04224104432309

  Total energy:                                             -6037.57717996585234

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.997428                              0.002572
       2     Na       1          9.000865                             -0.000865
       3     Na       1          8.997746                              0.002254
       4     Na       1          9.002889                             -0.002889
       5     Na       1          8.994339                              0.005661
       6     Na       1          9.002303                             -0.002303
       7     Na       1          8.992942                              0.007058
       8     Na       1          9.002083                             -0.002083
       9     Na       1          9.002755                             -0.002755
      10     Na       1          8.997917                              0.002083
      11     Na       1          9.006423                             -0.006423
      12     Na       1          9.000917                             -0.000917
      13     Na       1          9.005993                             -0.005993
      14     Na       1          8.996769                              0.003231
      15     Na       1          9.001776                             -0.001776
      16     Na       1          9.001838                             -0.001838
      17     Na       1          8.995880                              0.004120
      18     Na       1          9.002281                             -0.002281
      19     Na       1          8.997938                              0.002062
      20     Na       1          8.999940                              0.000060
      21     Na       1          8.992211                              0.007789
      22     Na       1          9.000397                             -0.000397
      23     Na       1          8.991718                              0.008282
      24     Na       1          9.007494                             -0.007494
      25     Na       1          8.998311                              0.001689
      26     Na       1          9.003700                             -0.003700
      27     Na       1          8.996127                              0.003873
      28     Na       1          8.999635                              0.000365
      29     Na       1          8.998437                              0.001563
      30     Na       1          8.999397                              0.000603
      31     Na       1          8.997350                              0.002650
      32     Na       1          8.999107                              0.000893
      33     Na       1          8.999409                              0.000591
      34     Na       1          8.992701                              0.007299
      35     Na       1          8.997777                              0.002223
      36     Na       1          8.996198                              0.003802
      37     Na       1          9.000773                             -0.000773
      38     Na       1          8.996214                              0.003786
      39     Na       1          9.003574                             -0.003574
      40     Na       1          8.995867                              0.004133
      41     Na       1          8.997072                              0.002928
      42     Na       1          9.003296                             -0.003296
      43     Na       1          9.002110                             -0.002110
      44     Na       1          9.001531                             -0.001531
      45     Na       1          8.999769                              0.000231
      46     Na       1          9.001383                             -0.001383
      47     Na       1          8.999958                              0.000042
      48     Na       1          9.005334                             -0.005334
      49     Na       1          8.995169                              0.004831
      50     Na       1          8.997776                              0.002224
      51     Na       1          9.005682                             -0.005682
      52     Na       1          8.998633                              0.001367
      53     Na       1          9.001145                             -0.001145
      54     Na       1          8.997641                              0.002359
      55     Na       1          8.991040                              0.008960
      56     Na       1          9.002584                             -0.002584
      57     Na       1          9.005912                             -0.005912
      58     Na       1          9.001313                             -0.001313
      59     Na       1          8.998902                              0.001098
      60     Na       1          8.999266                              0.000734
      61     Na       1          9.002401                             -0.002401
      62     Na       1          8.998892                              0.001108
      63     Na       1          9.005185                             -0.005185
      64     Na       1          8.992893                              0.007107
      65     Na       1          9.003317                             -0.003317
      66     Na       1          8.998901                              0.001099
      67     Na       1          9.000885                             -0.000885
      68     Na       1          9.000579                             -0.000579
      69     Na       1          8.997441                              0.002559
      70     Na       1          9.000047                             -0.000047
      71     Na       1          9.008940                             -0.008940
      72     Na       1          8.995456                              0.004544
      73     Na       1          9.005310                             -0.005310
      74     Na       1          9.000518                             -0.000518
      75     Na       1          8.999928                              0.000072
      76     Na       1          9.003946                             -0.003946
      77     Na       1          8.996706                              0.003294
      78     Na       1          9.003232                             -0.003232
      79     Na       1          9.002022                             -0.002022
      80     Na       1          9.002898                             -0.002898
      81     Na       1          8.999164                              0.000836
      82     Na       1          8.994289                              0.005711
      83     Na       1          8.999467                              0.000533
      84     Na       1          9.000014                             -0.000014
      85     Na       1          8.995497                              0.004503
      86     Na       1          8.999216                              0.000784
      87     Na       1          8.998839                              0.001161
      88     Na       1          8.998976                              0.001024
      89     Na       1          8.997325                              0.002675
      90     Na       1          9.002308                             -0.002308
      91     Na       1          8.998592                              0.001408
      92     Na       1          9.003337                             -0.003337
      93     Na       1          8.999324                              0.000676
      94     Na       1          9.001170                             -0.001170
      95     Na       1          9.001302                             -0.001302
      96     Na       1          8.995036                              0.004964
      97     Na       1          9.004614                             -0.004614
      98     Na       1          8.998686                              0.001314
      99     Na       1          8.995083                              0.004917
     100     Na       1          9.000585                             -0.000585
     101     Na       1          8.998821                              0.001179
     102     Na       1          9.002046                             -0.002046
     103     Na       1          8.997747                              0.002253
     104     Na       1          8.997256                              0.002744
     105     Na       1          9.007461                             -0.007461
     106     Na       1          8.992287                              0.007713
     107     Na       1          9.003280                             -0.003280
     108     Na       1          9.001802                             -0.001802
     109     Na       1          8.996778                              0.003222
     110     Na       1          8.996970                              0.003030
     111     Na       1          9.006226                             -0.006226
     112     Na       1          9.000638                             -0.000638
     113     Na       1          8.997669                              0.002331
     114     Na       1          9.001385                             -0.001385
     115     Na       1          9.003032                             -0.003032
     116     Na       1          9.003188                             -0.003188
     117     Na       1          9.002626                             -0.002626
     118     Na       1          9.001991                             -0.001991
     119     Na       1          9.001525                             -0.001525
     120     Na       1          9.001992                             -0.001992
     121     Na       1          9.001092                             -0.001092
     122     Na       1          9.002637                             -0.002637
     123     Na       1          9.002016                             -0.002016
     124     Na       1          9.002796                             -0.002796
     125     Na       1          9.001879                             -0.001879
     126     Na       1          8.997345                              0.002655
     127     Na       1          9.005364                             -0.005364
     128     Na       1          8.996891                              0.003109
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.005                        -0.005
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.006                        -0.006
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.001                        -0.001
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.005                        -0.005
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.006                        -0.006
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.006                        -0.006
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.002                        -0.002
     49       Na     1       9.000          9.005                        -0.005
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.002                        -0.002
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.000                        -0.000
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.002                        -0.002
     63       Na     1       9.000          9.002                        -0.002
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.002                        -0.002
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.005                        -0.005
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.001                        -0.001
     81       Na     1       9.000          9.006                        -0.006
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.005                        -0.005
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.005                        -0.005
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.005                        -0.005
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.005                        -0.005
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.002                        -0.002
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.005                        -0.005
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.003                        -0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.002                        -0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.002                        -0.002
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.002                        -0.002
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.454
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798841        0.0612201159
  Core density on regular grids:             1151.9948825114       -0.0051174886
  Total charge density on r-space grids:        0.0561026273
  Total charge density g-space grids:           0.0561026273


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577183173510093


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00272015     0.00191043    -0.00241580
      2      1      Na          0.00050276    -0.00193152    -0.00166511
      3      1      Na         -0.00107693     0.00053696     0.00248536
      4      1      Na         -0.00066482    -0.00457523    -0.00136027
      5      1      Na          0.00132958     0.00044071     0.00209504
      6      1      Na         -0.00067847     0.00042597     0.00356465
      7      1      Na          0.00380850    -0.00016287    -0.00208986
      8      1      Na         -0.00339808     0.00345183    -0.00016083
      9      1      Na          0.00361541    -0.00268787     0.00242694
     10      1      Na         -0.00280723    -0.00076005    -0.00059630
     11      1      Na         -0.00120850     0.00195963     0.00028748
     12      1      Na         -0.00111702    -0.00229903     0.00484640
     13      1      Na          0.00423927     0.00118271     0.00405455
     14      1      Na          0.00064501    -0.00358359    -0.00291240
     15      1      Na         -0.00320448     0.00102914     0.00352960
     16      1      Na         -0.00006366    -0.00016091     0.00095670
     17      1      Na         -0.00362807    -0.00480021    -0.00369257
     18      1      Na         -0.00227803     0.00066505     0.00086525
     19      1      Na          0.00023002     0.00346037    -0.00310957
     20      1      Na         -0.00000218    -0.00236556     0.00051400
     21      1      Na         -0.00024868     0.00410728    -0.00107998
     22      1      Na          0.00301543     0.00375956    -0.00210259
     23      1      Na          0.00398067     0.00326719    -0.00113253
     24      1      Na         -0.00561519    -0.00453065     0.00268437
     25      1      Na          0.00307843    -0.00167297     0.00026073
     26      1      Na          0.00373637    -0.00343270     0.00492550
     27      1      Na          0.00036216    -0.00331373     0.00052187
     28      1      Na          0.00123006     0.00335966     0.00342739
     29      1      Na         -0.00186609     0.00508695    -0.00024234
     30      1      Na          0.00395335     0.00382422    -0.00263902
     31      1      Na         -0.00352219     0.00472439    -0.00283761
     32      1      Na          0.00030153    -0.00018395    -0.00338821
     33      1      Na         -0.00072004    -0.00433056    -0.00432764
     34      1      Na          0.00155806     0.00178935     0.00075489
     35      1      Na          0.00089546    -0.00108865     0.00054997
     36      1      Na          0.00413928     0.00345837     0.00285917
     37      1      Na         -0.00156523    -0.00203931    -0.00110147
     38      1      Na         -0.00155848     0.00101843    -0.00025574
     39      1      Na          0.00373786    -0.00279816     0.00408479
     40      1      Na         -0.00399660     0.00459254     0.00247049
     41      1      Na          0.00251811     0.00254760    -0.00232156
     42      1      Na         -0.00107422     0.00295347    -0.00081452
     43      1      Na         -0.00021250    -0.00163676    -0.00121291
     44      1      Na          0.00210613    -0.00017254     0.00461954
     45      1      Na         -0.00237112    -0.00322598     0.00489394
     46      1      Na         -0.00300291    -0.00102171     0.00205724
     47      1      Na         -0.00013578     0.00179261     0.00028192
     48      1      Na          0.00052095     0.00359251     0.00355273
     49      1      Na         -0.00345911    -0.00342057    -0.00143589
     50      1      Na         -0.00041996    -0.00112516     0.00131590
     51      1      Na         -0.00000035     0.00404543     0.00435105
     52      1      Na         -0.00422774     0.00286565    -0.00420570
     53      1      Na          0.00011498    -0.00144326    -0.00242022
     54      1      Na          0.00343035     0.00306343     0.00198096
     55      1      Na         -0.00297759    -0.00320943    -0.00208047
     56      1      Na          0.00150752     0.00193110    -0.00512190
     57      1      Na         -0.00458564     0.00542076    -0.00032947
     58      1      Na          0.00148256    -0.00180416     0.00433078
     59      1      Na          0.00300333     0.00430890     0.00468234
     60      1      Na          0.00140739    -0.00188861    -0.00205516
     61      1      Na         -0.00074400    -0.00139477    -0.00302514
     62      1      Na          0.00043515     0.00269026     0.00254960
     63      1      Na         -0.00341830     0.00197479    -0.00234120
     64      1      Na         -0.00268654     0.00117531    -0.00178136
     65      1      Na          0.00187710    -0.00273628    -0.00447614
     66      1      Na          0.00316437     0.00121139     0.00475338
     67      1      Na          0.00090162    -0.00137180    -0.00448968
     68      1      Na         -0.00502910    -0.00156926     0.00299682
     69      1      Na          0.00059400     0.00227095     0.00241046
     70      1      Na         -0.00298392     0.00140451     0.00126853
     71      1      Na         -0.00121464    -0.00232595    -0.00122877
     72      1      Na          0.00454095     0.00168827    -0.00106439
     73      1      Na         -0.00063550    -0.00227102    -0.00058155
     74      1      Na         -0.00046919     0.00345898     0.00129879
     75      1      Na          0.00122420    -0.00057097    -0.00113592
     76      1      Na          0.00052376    -0.00168122    -0.00162476
     77      1      Na          0.00233289    -0.00404651     0.00065905
     78      1      Na         -0.00088916     0.00292038    -0.00415577
     79      1      Na          0.00122425    -0.00299781     0.00322042
     80      1      Na          0.00222222    -0.00041763    -0.00100184
     81      1      Na         -0.00060651    -0.00181178     0.00070139
     82      1      Na         -0.00062080     0.00094800     0.00209788
     83      1      Na         -0.00488098    -0.00181878     0.00433424
     84      1      Na         -0.00092105    -0.00464682    -0.00220300
     85      1      Na          0.00274015    -0.00187026    -0.00088023
     86      1      Na         -0.00269016     0.00024869    -0.00298044
     87      1      Na          0.00513348     0.00279073     0.00504292
     88      1      Na         -0.00213930     0.00024976    -0.00053210
     89      1      Na          0.00200648    -0.00431613     0.00320529
     90      1      Na         -0.00343215    -0.00030896    -0.00256034
     91      1      Na          0.00033798     0.00347533     0.00329093
     92      1      Na         -0.00003552     0.00265478     0.00305811
     93      1      Na         -0.00194352     0.00344964    -0.00011188
     94      1      Na         -0.00288954    -0.00113294     0.00183840
     95      1      Na          0.00293673     0.00251336     0.00490123
     96      1      Na          0.00151771     0.00197921    -0.00426176
     97      1      Na         -0.00152673     0.00065581    -0.00360923
     98      1      Na          0.00125189    -0.00156637     0.00161223
     99      1      Na          0.00458188    -0.00016605     0.00423369
    100      1      Na          0.00327438     0.00170412     0.00275925
    101      1      Na          0.00337585     0.00172862    -0.00158484
    102      1      Na         -0.00319032     0.00063200    -0.00237811
    103      1      Na          0.00206259     0.00325278    -0.00236231
    104      1      Na          0.00187570    -0.00221547     0.00374943
    105      1      Na          0.00494087    -0.00253997     0.00402488
    106      1      Na         -0.00240776     0.00043843     0.00327187
    107      1      Na         -0.00273585     0.00055084     0.00405706
    108      1      Na         -0.00319150    -0.00329945    -0.00410112
    109      1      Na          0.00542246     0.00380168    -0.00132156
    110      1      Na         -0.00440347    -0.00163796    -0.00422354
    111      1      Na         -0.00350952     0.00489246    -0.00137153
    112      1      Na          0.00421417     0.00468959    -0.00188412
    113      1      Na         -0.00525017     0.00056257    -0.00360149
    114      1      Na          0.00141236    -0.00445767    -0.00313707
    115      1      Na          0.00162645    -0.00304684     0.00127382
    116      1      Na         -0.00167464     0.00495148    -0.00462588
    117      1      Na          0.00398072     0.00333564    -0.00197893
    118      1      Na         -0.00067731    -0.00210011     0.00228805
    119      1      Na          0.00443930    -0.00094932    -0.00243350
    120      1      Na          0.00360684     0.00139937     0.00126818
    121      1      Na          0.00099915    -0.00158632     0.00018145
    122      1      Na          0.00456250     0.00186956     0.00092256
    123      1      Na          0.00316989     0.00202235    -0.00287167
    124      1      Na          0.00072975     0.00049315     0.00062346
    125      1      Na          0.00153074     0.00204698     0.00004759
    126      1      Na         -0.00438028    -0.00180240    -0.00459442
    127      1      Na          0.00245495    -0.00438906     0.00381766
    128      1      Na          0.00096991    -0.00347825     0.00192125
 SUM OF ATOMIC FORCES           0.02450178     0.02651411     0.01828820     0.04046967

 Centre of mass motion (COM):                            x =        0.0000072534
                                                         y =        0.0000063271
                                                         z =        0.0000039209

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               21
 TIME [fs]                    =                                        10.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736052286E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.69               258.01
 ENERGY DRIFT PER ATOM [K]    =          0.278031699133E+01   0.407542317094E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757718317E+04  -0.603756877609E+04
 KINETIC ENERGY [hartree]     =          0.203344814886E+00   0.202365764777E+00
 TEMPERATURE [K]              =                     337.066              335.443
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390244258        0.0609755742
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558600726
  Total charge density g-space grids:           0.0558600726

     1 Broy./Diag. 0.10E+00    4.7     0.01950514     -6037.5748205495 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390243373        0.0609756627
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558601612
  Total charge density g-space grids:           0.0558601612

     2 Broy./Diag. 0.10E+00    6.9     0.00006824     -6037.5706292534  4.19E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390236349        0.0609763651
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558608635
  Total charge density g-space grids:           0.0558608635

     3 Broy./Diag. 0.10E+00    7.8     0.00050204     -6037.5738636385 -3.23E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235643        0.0609764357
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609342
  Total charge density g-space grids:           0.0558609342

     4 Broy./Diag. 0.10E+00    8.2     0.00009730     -6037.5756112577 -1.75E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390234594        0.0609765406
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558610390
  Total charge density g-space grids:           0.0558610390

     5 Broy./Diag. 0.10E+00    8.8     0.00019555     -6037.5764232938 -8.12E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390234942        0.0609765058
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558610043
  Total charge density g-space grids:           0.0558610043

     6 Broy./Diag. 0.10E+00    9.6     0.00007226     -6037.5768333387 -4.10E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235894        0.0609764106
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609091
  Total charge density g-space grids:           0.0558609091

     7 Broy./Diag. 0.10E+00   10.5     0.00018699     -6037.5768481391 -1.48E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235864        0.0609764136
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609120
  Total charge density g-space grids:           0.0558609120

     8 Broy./Diag. 0.10E+00   11.6     0.00001002     -6037.5772453352 -3.97E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235650        0.0609764350
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609334
  Total charge density g-space grids:           0.0558609334

     9 Broy./Diag. 0.10E+00   12.8     0.00004918     -6037.5774510178 -2.06E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235645        0.0609764355
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609339
  Total charge density g-space grids:           0.0558609339

    10 Broy./Diag. 0.10E+00   14.2     0.00000443     -6037.5775735880 -1.23E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235638        0.0609764362
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609347
  Total charge density g-space grids:           0.0558609347

    11 Broy./Diag. 0.10E+00   14.2     0.00002020     -6037.5775488946  2.47E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235649        0.0609764351
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609336
  Total charge density g-space grids:           0.0558609336

    12 Broy./Diag. 0.10E+00   14.2     0.00000593     -6037.5775208409  2.81E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235660        0.0609764340
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609324
  Total charge density g-space grids:           0.0558609324

    13 Broy./Diag. 0.10E+00   14.3     0.00000599     -6037.5774989698  2.19E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235665        0.0609764335
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609319
  Total charge density g-space grids:           0.0558609319

    14 Broy./Diag. 0.10E+00   14.2     0.00000371     -6037.5774904040  8.57E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235668        0.0609764332
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609316
  Total charge density g-space grids:           0.0558609316

    15 Broy./Diag. 0.10E+00   14.2     0.00000346     -6037.5774874372  2.97E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235666        0.0609764334
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609319
  Total charge density g-space grids:           0.0558609319

    16 Broy./Diag. 0.10E+00   14.2     0.00000076     -6037.5774834247  4.01E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235659        0.0609764341
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609326
  Total charge density g-space grids:           0.0558609326

    17 Broy./Diag. 0.10E+00   14.2     0.00000214     -6037.5774832221  2.03E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235659        0.0609764341
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609326
  Total charge density g-space grids:           0.0558609326

    18 Broy./Diag. 0.10E+00   14.2     0.00000014     -6037.5774805979  2.62E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235660        0.0609764340
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609324
  Total charge density g-space grids:           0.0558609324

    19 Broy./Diag. 0.10E+00   14.2     0.00000081     -6037.5774781607  2.44E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235660        0.0609764340
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609324
  Total charge density g-space grids:           0.0558609324

    20 Broy./Diag. 0.10E+00   14.1     0.00000006     -6037.5774765566  1.60E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9390235660        0.0609764340
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609324
  Total charge density g-space grids:           0.0558609324

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.73144923275868
  Hartree energy:                                            3418.78354913276280
  Exchange-correlation energy:                               -901.44177439284090
  Electronic entropic energy:                                  -0.01995564257149
  Fermi energy:                                                 0.04222867677691

  Total energy:                                             -6037.57747655660387

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.997469                              0.002531
       2     Na       1          9.000743                             -0.000743
       3     Na       1          8.997690                              0.002310
       4     Na       1          9.003389                             -0.003389
       5     Na       1          8.994114                              0.005886
       6     Na       1          9.001848                             -0.001848
       7     Na       1          8.992559                              0.007441
       8     Na       1          9.002676                             -0.002676
       9     Na       1          9.003788                             -0.003788
      10     Na       1          8.997754                              0.002246
      11     Na       1          9.006513                             -0.006513
      12     Na       1          9.000951                             -0.000951
      13     Na       1          9.005943                             -0.005943
      14     Na       1          8.996323                              0.003677
      15     Na       1          9.002804                             -0.002804
      16     Na       1          8.999056                              0.000944
      17     Na       1          9.002525                             -0.002525
      18     Na       1          9.004296                             -0.004296
      19     Na       1          8.997855                              0.002145
      20     Na       1          8.999673                              0.000327
      21     Na       1          8.992355                              0.007645
      22     Na       1          9.002188                             -0.002188
      23     Na       1          8.997550                              0.002450
      24     Na       1          8.996057                              0.003943
      25     Na       1          8.999240                              0.000760
      26     Na       1          9.003720                             -0.003720
      27     Na       1          8.995649                              0.004351
      28     Na       1          8.999970                              0.000030
      29     Na       1          8.997992                              0.002008
      30     Na       1          8.998937                              0.001063
      31     Na       1          8.998134                              0.001866
      32     Na       1          8.999221                              0.000779
      33     Na       1          8.999595                              0.000405
      34     Na       1          8.992114                              0.007886
      35     Na       1          8.998000                              0.002000
      36     Na       1          8.995630                              0.004370
      37     Na       1          9.000863                             -0.000863
      38     Na       1          8.996241                              0.003759
      39     Na       1          9.003800                             -0.003800
      40     Na       1          8.995593                              0.004407
      41     Na       1          8.996737                              0.003263
      42     Na       1          9.004295                             -0.004295
      43     Na       1          9.001951                             -0.001951
      44     Na       1          9.001599                             -0.001599
      45     Na       1          8.999588                              0.000412
      46     Na       1          9.001186                             -0.001186
      47     Na       1          8.999818                              0.000182
      48     Na       1          9.007106                             -0.007106
      49     Na       1          8.995871                              0.004129
      50     Na       1          8.998595                              0.001405
      51     Na       1          9.006037                             -0.006037
      52     Na       1          8.998707                              0.001293
      53     Na       1          9.001249                             -0.001249
      54     Na       1          8.997351                              0.002649
      55     Na       1          8.991704                              0.008296
      56     Na       1          9.003929                             -0.003929
      57     Na       1          9.007161                             -0.007161
      58     Na       1          9.001122                             -0.001122
      59     Na       1          8.998744                              0.001256
      60     Na       1          8.999115                              0.000885
      61     Na       1          9.002413                             -0.002413
      62     Na       1          8.998995                              0.001005
      63     Na       1          9.006137                             -0.006137
      64     Na       1          8.992268                              0.007732
      65     Na       1          9.003461                             -0.003461
      66     Na       1          8.998860                              0.001140
      67     Na       1          9.000675                             -0.000675
      68     Na       1          9.000555                             -0.000555
      69     Na       1          8.996859                              0.003141
      70     Na       1          9.000001                             -0.000001
      71     Na       1          9.009771                             -0.009771
      72     Na       1          8.994827                              0.005173
      73     Na       1          9.007336                             -0.007336
      74     Na       1          9.006759                             -0.006759
      75     Na       1          9.000091                             -0.000091
      76     Na       1          9.005272                             -0.005272
      77     Na       1          8.996753                              0.003247
      78     Na       1          9.003467                             -0.003467
      79     Na       1          9.001970                             -0.001970
      80     Na       1          9.003996                             -0.003996
      81     Na       1          8.987315                              0.012685
      82     Na       1          8.999962                              0.000038
      83     Na       1          8.996348                              0.003652
      84     Na       1          9.000933                             -0.000933
      85     Na       1          8.995411                              0.004589
      86     Na       1          8.999155                              0.000845
      87     Na       1          8.998916                              0.001084
      88     Na       1          9.000182                             -0.000182
      89     Na       1          8.999277                              0.000723
      90     Na       1          9.002525                             -0.002525
      91     Na       1          8.998509                              0.001491
      92     Na       1          9.003066                             -0.003066
      93     Na       1          8.999503                              0.000497
      94     Na       1          9.001100                             -0.001100
      95     Na       1          9.001275                             -0.001275
      96     Na       1          8.994522                              0.005478
      97     Na       1          9.004975                             -0.004975
      98     Na       1          8.998271                              0.001729
      99     Na       1          8.994943                              0.005057
     100     Na       1          9.000676                             -0.000676
     101     Na       1          8.999165                              0.000835
     102     Na       1          9.002339                             -0.002339
     103     Na       1          8.997607                              0.002393
     104     Na       1          8.996824                              0.003176
     105     Na       1          9.009269                             -0.009269
     106     Na       1          8.994614                              0.005386
     107     Na       1          9.004992                             -0.004992
     108     Na       1          9.002746                             -0.002746
     109     Na       1          8.996433                              0.003567
     110     Na       1          8.998620                              0.001380
     111     Na       1          9.007384                             -0.007384
     112     Na       1          8.988361                              0.011639
     113     Na       1          8.995234                              0.004766
     114     Na       1          9.002092                             -0.002092
     115     Na       1          8.991492                              0.008508
     116     Na       1          9.004528                             -0.004528
     117     Na       1          9.002463                             -0.002463
     118     Na       1          9.001766                             -0.001766
     119     Na       1          9.002706                             -0.002706
     120     Na       1          8.999631                              0.000369
     121     Na       1          9.000986                             -0.000986
     122     Na       1          9.002436                             -0.002436
     123     Na       1          9.003846                             -0.003846
     124     Na       1          9.002871                             -0.002871
     125     Na       1          9.001759                             -0.001759
     126     Na       1          8.997387                              0.002613
     127     Na       1          9.005584                             -0.005584
     128     Na       1          8.996856                              0.003144
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.006                        -0.006
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.006                        -0.006
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.001                        -0.001
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.006                        -0.006
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.006                        -0.006
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.004                        -0.004
     26       Na     1       9.000          9.002                        -0.002
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.006                        -0.006
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.004                        -0.004
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.002                        -0.002
     49       Na     1       9.000          9.005                        -0.005
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.002                        -0.002
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.000                        -0.000
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.002                        -0.002
     63       Na     1       9.000          9.002                        -0.002
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.002                        -0.002
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.005                        -0.005
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.001                        -0.001
     81       Na     1       9.000          9.006                        -0.006
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.006                        -0.006
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.005                        -0.005
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.002                        -0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.003                        -0.003
    106       Na     1       9.000          9.005                        -0.005
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.002                        -0.002
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.005                        -0.005
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.002                        -0.002
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.002                        -0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.002                        -0.002
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.002                        -0.002
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.455
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390235660        0.0609764340
  Core density on regular grids:             1151.9948844984       -0.0051155016
  Total charge density on r-space grids:        0.0558609324
  Total charge density g-space grids:           0.0558609324


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577478066713411


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00217675     0.00220558    -0.00222792
      2      1      Na          0.00026824    -0.00174200    -0.00145955
      3      1      Na         -0.00086132     0.00083210     0.00285684
      4      1      Na         -0.00143837    -0.00410734    -0.00164417
      5      1      Na          0.00068394     0.00070623     0.00191287
      6      1      Na         -0.00095638     0.00070770     0.00308322
      7      1      Na          0.00370743     0.00011391    -0.00241028
      8      1      Na         -0.00288547     0.00382275     0.00013413
      9      1      Na          0.00412376    -0.00309238     0.00279083
     10      1      Na         -0.00266373    -0.00149720    -0.00031488
     11      1      Na         -0.00101718     0.00139749     0.00053963
     12      1      Na         -0.00140876    -0.00206035     0.00433252
     13      1      Na          0.00415222     0.00094375     0.00449919
     14      1      Na          0.00097473    -0.00348899    -0.00329603
     15      1      Na         -0.00303367     0.00036523     0.00340286
     16      1      Na         -0.00077574    -0.00039084     0.00076383
     17      1      Na         -0.00348409    -0.00423981    -0.00412907
     18      1      Na         -0.00208797     0.00044638     0.00062147
     19      1      Na         -0.00007580     0.00331879    -0.00293015
     20      1      Na          0.00028618    -0.00270087     0.00027721
     21      1      Na         -0.00055782     0.00404596    -0.00077428
     22      1      Na          0.00342318     0.00367724    -0.00189811
     23      1      Na          0.00346354     0.00307197    -0.00087252
     24      1      Na         -0.00413354    -0.00384714     0.00247750
     25      1      Na          0.00349949    -0.00203213     0.00054414
     26      1      Na          0.00314078    -0.00381750     0.00431496
     27      1      Na          0.00008266    -0.00277667     0.00026768
     28      1      Na          0.00099103     0.00321838     0.00327811
     29      1      Na         -0.00121969     0.00497885    -0.00051852
     30      1      Na         -0.00542443     0.00366236    -0.00241076
     31      1      Na         -0.00333450     0.00418166    -0.00315833
     32      1      Na          0.00062709    -0.00048112    -0.00379039
     33      1      Na         -0.00155086    -0.00492226    -0.00496178
     34      1      Na          0.00136635     0.00212070     0.00105145
     35      1      Na          0.00025788    -0.00139281     0.00084005
     36      1      Na          0.00470569     0.00396004     0.00274547
     37      1      Na         -0.00095344    -0.00234951    -0.00085523
     38      1      Na         -0.00134904     0.00039754    -0.00050329
     39      1      Na          0.00360150    -0.00260751     0.00396609
     40      1      Na         -0.00342248     0.00441542     0.00228601
     41      1      Na          0.00233158     0.00236286    -0.00171768
     42      1      Na         -0.00082495     0.00333550    -0.00057086
     43      1      Na          0.00005525    -0.00143521    -0.00098993
     44      1      Na          0.00192059     0.00010942     0.00451277
     45      1      Na         -0.00174335    -0.00264765     0.00474330
     46      1      Na         -0.00286762    -0.00078466     0.00238753
     47      1      Na         -0.00039757     0.00163013     0.00098966
     48      1      Na          0.00030238     0.00310685     0.00343105
     49      1      Na         -0.00290589    -0.00321704    -0.00121067
     50      1      Na         -0.00068012    -0.00090474     0.00109615
     51      1      Na         -0.00026920     0.00391987     0.00422629
     52      1      Na         -0.00480381     0.00330546    -0.00481430
     53      1      Na         -0.00015911    -0.00122437    -0.00279844
     54      1      Na          0.00325374     0.00290502     0.00179074
     55      1      Na         -0.00239371    -0.00299940    -0.00141122
     56      1      Na          0.00185810     0.00225838    -0.00506238
     57      1      Na          0.00519036     0.00529164    -0.00006753
     58      1      Na          0.00079536    -0.00154196     0.00377287
     59      1      Na          0.00283020     0.00413254     0.00416354
     60      1      Na          0.00117871    -0.00167337    -0.00184141
     61      1      Na         -0.00049333    -0.00172191    -0.00343989
     62      1      Na          0.00017965     0.00306324     0.00243180
     63      1      Na         -0.00329123     0.00174045    -0.00208431
     64      1      Na         -0.00309831     0.00152814    -0.00212204
     65      1      Na          0.00218741    -0.00306191    -0.00400022
     66      1      Na          0.00297867     0.00149650     0.00423729
     67      1      Na          0.00123405    -0.00168715     0.00461800
     68      1      Na          0.00420096    -0.00188344     0.00241787
     69      1      Na          0.00035333     0.00208547     0.00223982
     70      1      Na         -0.00340674     0.00120646     0.00211673
     71      1      Na         -0.00156879    -0.00273974    -0.00203378
     72      1      Na          0.00448295     0.00203589    -0.00080288
     73      1      Na         -0.00091612    -0.00171865    -0.00086421
     74      1      Na         -0.00017254     0.00297719     0.00156660
     75      1      Na          0.00152261    -0.00034904    -0.00089290
     76      1      Na          0.00081047    -0.00106402    -0.00142786
     77      1      Na          0.00263532    -0.00354715    -0.00004396
     78      1      Na         -0.00059691     0.00272165    -0.00360698
     79      1      Na          0.00100686    -0.00285052     0.00366024
     80      1      Na          0.00210261    -0.00112293    -0.00072896
     81      1      Na         -0.00081223    -0.00213998    -0.00043416
     82      1      Na          0.00008447     0.00074596     0.00244510
     83      1      Na         -0.00471567    -0.00117252     0.00414747
     84      1      Na         -0.00064634    -0.00517270    -0.00260591
     85      1      Na          0.00310253    -0.00167329    -0.00061626
     86      1      Na         -0.00252361     0.00000352    -0.00333277
     87      1      Na          0.00498894     0.00222172     0.00493317
     88      1      Na         -0.00247704     0.00053298    -0.00077365
     89      1      Na          0.00142198    -0.00481168     0.00364569
     90      1      Na         -0.00328190    -0.00055967    -0.00237872
     91      1      Na          0.00062907     0.00342597     0.00371740
     92      1      Na         -0.00029043     0.00249859     0.00291052
     93      1      Na         -0.00174639     0.00333496     0.00061572
     94      1      Na         -0.00274371    -0.00142481     0.00218122
     95      1      Na          0.00329424     0.00232854     0.00445498
     96      1      Na          0.00127651     0.00179542    -0.00413093
     97      1      Na         -0.00180991     0.00039126    -0.00310175
     98      1      Na          0.00107952    -0.00187045     0.00193214
     99      1      Na          0.00447484    -0.00045842     0.00410259
    100      1      Na          0.00315259     0.00202112     0.00260644
    101      1      Na          0.00382145     0.00209199    -0.00137427
    102      1      Na         -0.00357573     0.00096935    -0.00220091
    103      1      Na          0.00189971     0.00362637    -0.00217926
    104      1      Na          0.00167619    -0.00196948     0.00361958
    105      1      Na          0.00399172    -0.00283699     0.00377120
    106      1      Na         -0.00178583     0.00018977     0.00269745
    107      1      Na         -0.00303775     0.00133886     0.00360439
    108      1      Na         -0.00265388    -0.00363427    -0.00402760
    109      1      Na          0.00534609     0.00366942    -0.00165193
    110      1      Na          0.00536052    -0.00142569    -0.00471632
    111      1      Na         -0.00381316    -0.00467618    -0.00105611
    112      1      Na          0.00320038     0.00367728    -0.00214976
    113      1      Na         -0.00415353     0.00088554    -0.00330614
    114      1      Na          0.00117577    -0.00436300    -0.00346918
    115      1      Na          0.00184088    -0.00355978     0.00146761
    116      1      Na         -0.00199730     0.00475343    -0.00410046
    117      1      Na          0.00389081     0.00371643    -0.00179775
    118      1      Na         -0.00096221    -0.00239861     0.00212000
    119      1      Na          0.00435167    -0.00123669    -0.00181495
    120      1      Na          0.00312747     0.00169036     0.00105765
    121      1      Na          0.00081625    -0.00135116    -0.00008210
    122      1      Na          0.00450789     0.00222662     0.00068576
    123      1      Na          0.00304201     0.00236910    -0.00270200
    124      1      Na          0.00052359    -0.00012563     0.00091022
    125      1      Na          0.00184685     0.00188085     0.00030938
    126      1      Na         -0.00493852    -0.00160240    -0.00517771
    127      1      Na          0.00280859    -0.00387587     0.00422293
    128      1      Na          0.00075159    -0.00332354     0.00172682
 SUM OF ATOMIC FORCES           0.04123897     0.01480398     0.02540547     0.05064828

 Centre of mass motion (COM):                            x =        0.0000073750
                                                         y =        0.0000064022
                                                         z =        0.0000040024

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               22
 TIME [fs]                    =                                        11.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736044339E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      247.92               257.55
 ENERGY DRIFT PER ATOM [K]    =          0.297638441280E+01   0.524307866899E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757747807E+04  -0.603756917164E+04
 KINETIC ENERGY [hartree]     =          0.203410187508E+00   0.202413238538E+00
 TEMPERATURE [K]              =                     337.175              335.522
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391928045        0.0608071955
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556879927
  Total charge density g-space grids:           0.0556879927

     1 Broy./Diag. 0.10E+00    4.7     0.01931604     -6037.5746366468 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391926698        0.0608073302
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556881274
  Total charge density g-space grids:           0.0556881274

     2 Broy./Diag. 0.10E+00    6.8     0.00008094     -6037.5690348375  5.60E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391915905        0.0608084095
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556892068
  Total charge density g-space grids:           0.0556892068

     3 Broy./Diag. 0.10E+00    7.8     0.00060312     -6037.5731976014 -4.16E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914879        0.0608085121
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893094
  Total charge density g-space grids:           0.0556893094

     4 Broy./Diag. 0.10E+00    8.1     0.00010756     -6037.5754029300 -2.21E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391913353        0.0608086647
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556894619
  Total charge density g-space grids:           0.0556894619

     5 Broy./Diag. 0.10E+00    8.8     0.00020917     -6037.5763543969 -9.51E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391913864        0.0608086136
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556894108
  Total charge density g-space grids:           0.0556894108

     6 Broy./Diag. 0.10E+00    9.5     0.00007247     -6037.5768204906 -4.66E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391915174        0.0608084826
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556892798
  Total charge density g-space grids:           0.0556892798

     7 Broy./Diag. 0.10E+00   10.5     0.00016207     -6037.5768083491  1.21E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391915133        0.0608084867
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556892839
  Total charge density g-space grids:           0.0556892839

     8 Broy./Diag. 0.10E+00   11.6     0.00001267     -6037.5772733956 -4.65E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914854        0.0608085146
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893119
  Total charge density g-space grids:           0.0556893119

     9 Broy./Diag. 0.10E+00   12.8     0.00005211     -6037.5775157313 -2.42E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914842        0.0608085158
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893130
  Total charge density g-space grids:           0.0556893130

    10 Broy./Diag. 0.10E+00   14.6     0.00000489     -6037.5776683676 -1.53E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914808        0.0608085192
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893164
  Total charge density g-space grids:           0.0556893164

    11 Broy./Diag. 0.10E+00   14.3     0.00002112     -6037.5776504066  1.80E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914819        0.0608085181
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893153
  Total charge density g-space grids:           0.0556893153

    12 Broy./Diag. 0.10E+00   14.2     0.00000638     -6037.5776258779  2.45E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914833        0.0608085167
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893139
  Total charge density g-space grids:           0.0556893139

    13 Broy./Diag. 0.10E+00   14.2     0.00000660     -6037.5776024761  2.34E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914845        0.0608085155
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893127
  Total charge density g-space grids:           0.0556893127

    14 Broy./Diag. 0.10E+00   14.2     0.00000368     -6037.5775912112  1.13E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914854        0.0608085146
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893118
  Total charge density g-space grids:           0.0556893118

    15 Broy./Diag. 0.10E+00   14.3     0.00000329     -6037.5775857080  5.50E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914850        0.0608085150
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893122
  Total charge density g-space grids:           0.0556893122

    16 Broy./Diag. 0.10E+00   14.3     0.00000093     -6037.5775813397  4.37E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914838        0.0608085162
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893134
  Total charge density g-space grids:           0.0556893134

    17 Broy./Diag. 0.10E+00   14.2     0.00000271     -6037.5775828417 -1.50E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914839        0.0608085161
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893134
  Total charge density g-space grids:           0.0556893134

    18 Broy./Diag. 0.10E+00   14.2     0.00000017     -6037.5775806711  2.17E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914841        0.0608085159
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893131
  Total charge density g-space grids:           0.0556893131

    19 Broy./Diag. 0.10E+00   14.2     0.00000090     -6037.5775776191  3.05E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914841        0.0608085159
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893131
  Total charge density g-space grids:           0.0556893131

    20 Broy./Diag. 0.10E+00   14.2     0.00000007     -6037.5775759684  1.65E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9391914841        0.0608085159
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893131
  Total charge density g-space grids:           0.0556893131

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.73408526083495
  Hartree energy:                                            3418.78165857773092
  Exchange-correlation energy:                               -901.44267291426354
  Electronic entropic energy:                                  -0.01990200571793
  Fermi energy:                                                 0.04221638273886

  Total energy:                                             -6037.57757596838201

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.997536                              0.002464
       2     Na       1          9.000786                             -0.000786
       3     Na       1          8.997455                              0.002545
       4     Na       1          9.003547                             -0.003547
       5     Na       1          8.993831                              0.006169
       6     Na       1          9.002738                             -0.002738
       7     Na       1          8.992100                              0.007900
       8     Na       1          9.003771                             -0.003771
       9     Na       1          9.001106                             -0.001106
      10     Na       1          8.998663                              0.001337
      11     Na       1          9.006375                             -0.006375
      12     Na       1          9.000773                             -0.000773
      13     Na       1          9.006563                             -0.006563
      14     Na       1          8.996505                              0.003495
      15     Na       1          9.002780                             -0.002780
      16     Na       1          9.001304                             -0.001304
      17     Na       1          8.989754                              0.010246
      18     Na       1          9.005844                             -0.005844
      19     Na       1          8.999667                              0.000333
      20     Na       1          8.999372                              0.000628
      21     Na       1          8.992229                              0.007771
      22     Na       1          9.001781                             -0.001781
      23     Na       1          8.999121                              0.000879
      24     Na       1          8.997646                              0.002354
      25     Na       1          8.999239                              0.000761
      26     Na       1          9.004104                             -0.004104
      27     Na       1          8.995184                              0.004816
      28     Na       1          8.999900                              0.000100
      29     Na       1          8.997979                              0.002021
      30     Na       1          8.998932                              0.001068
      31     Na       1          8.998148                              0.001852
      32     Na       1          8.999038                              0.000962
      33     Na       1          8.999623                              0.000377
      34     Na       1          8.991768                              0.008232
      35     Na       1          8.997859                              0.002141
      36     Na       1          8.996569                              0.003431
      37     Na       1          9.000637                             -0.000637
      38     Na       1          9.002914                             -0.002914
      39     Na       1          9.005933                             -0.005933
      40     Na       1          8.996276                              0.003724
      41     Na       1          8.996763                              0.003237
      42     Na       1          9.004660                             -0.004660
      43     Na       1          9.002155                             -0.002155
      44     Na       1          9.002322                             -0.002322
      45     Na       1          8.996494                              0.003506
      46     Na       1          9.006604                             -0.006604
      47     Na       1          8.988034                              0.011966
      48     Na       1          9.008173                             -0.008173
      49     Na       1          8.995655                              0.004345
      50     Na       1          8.998204                              0.001796
      51     Na       1          9.006101                             -0.006101
      52     Na       1          8.998691                              0.001309
      53     Na       1          9.001730                             -0.001730
      54     Na       1          8.997540                              0.002460
      55     Na       1          8.993559                              0.006441
      56     Na       1          9.003778                             -0.003778
      57     Na       1          9.007598                             -0.007598
      58     Na       1          9.001184                             -0.001184
      59     Na       1          8.998628                              0.001372
      60     Na       1          8.998418                              0.001582
      61     Na       1          9.002749                             -0.002749
      62     Na       1          8.998628                              0.001372
      63     Na       1          9.005938                             -0.005938
      64     Na       1          8.991739                              0.008261
      65     Na       1          9.003457                             -0.003457
      66     Na       1          8.999532                              0.000468
      67     Na       1          9.000683                             -0.000683
      68     Na       1          9.001746                             -0.001746
      69     Na       1          8.998722                              0.001278
      70     Na       1          9.001001                             -0.001001
      71     Na       1          9.010141                             -0.010141
      72     Na       1          8.995376                              0.004624
      73     Na       1          9.007866                             -0.007866
      74     Na       1          9.007874                             -0.007874
      75     Na       1          9.000051                             -0.000051
      76     Na       1          9.006567                             -0.006567
      77     Na       1          8.984859                              0.015141
      78     Na       1          9.004418                             -0.004418
      79     Na       1          8.998975                              0.001025
      80     Na       1          9.004996                             -0.004996
      81     Na       1          8.987356                              0.012644
      82     Na       1          9.000006                             -0.000006
      83     Na       1          8.996132                              0.003868
      84     Na       1          9.000799                             -0.000799
      85     Na       1          8.997120                              0.002880
      86     Na       1          8.998742                              0.001258
      87     Na       1          8.998721                              0.001279
      88     Na       1          8.999993                              0.000007
      89     Na       1          8.999270                              0.000730
      90     Na       1          9.002768                             -0.002768
      91     Na       1          8.998595                              0.001405
      92     Na       1          9.003313                             -0.003313
      93     Na       1          8.999124                              0.000876
      94     Na       1          9.001192                             -0.001192
      95     Na       1          9.001413                             -0.001413
      96     Na       1          8.994015                              0.005985
      97     Na       1          9.005327                             -0.005327
      98     Na       1          8.999216                              0.000784
      99     Na       1          8.994600                              0.005400
     100     Na       1          9.000381                             -0.000381
     101     Na       1          8.999216                              0.000784
     102     Na       1          9.002366                             -0.002366
     103     Na       1          8.997324                              0.002676
     104     Na       1          8.997579                              0.002421
     105     Na       1          8.998496                              0.001504
     106     Na       1          9.000423                             -0.000423
     107     Na       1          9.006876                             -0.006876
     108     Na       1          9.002906                             -0.002906
     109     Na       1          8.996012                              0.003988
     110     Na       1          8.998704                              0.001296
     111     Na       1          9.009560                             -0.009560
     112     Na       1          8.994619                              0.005381
     113     Na       1          8.992344                              0.007656
     114     Na       1          9.002675                             -0.002675
     115     Na       1          8.991205                              0.008795
     116     Na       1          9.004777                             -0.004777
     117     Na       1          9.002503                             -0.002503
     118     Na       1          9.001520                             -0.001520
     119     Na       1          9.002750                             -0.002750
     120     Na       1          9.000722                             -0.000722
     121     Na       1          9.001109                             -0.001109
     122     Na       1          9.002217                             -0.002217
     123     Na       1          9.003935                             -0.003935
     124     Na       1          9.003183                             -0.003183
     125     Na       1          9.002049                             -0.002049
     126     Na       1          8.997045                              0.002955
     127     Na       1          9.005844                             -0.005844
     128     Na       1          8.996996                              0.003004
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.006                        -0.006
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.006                        -0.006
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.001                        -0.001
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.004                        -0.004
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.006                        -0.006
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.006                        -0.006
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.002                        -0.002
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.006                        -0.006
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.005                        -0.005
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.002                        -0.002
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.000                        -0.000
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.002                        -0.002
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.002                        -0.002
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.005                        -0.005
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.001                        -0.001
     81       Na     1       9.000          9.006                        -0.006
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.006                        -0.006
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.004                        -0.004
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.002                        -0.002
    106       Na     1       9.000          9.005                        -0.005
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.002                        -0.002
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.005                        -0.005
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.002                        -0.002
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.002                        -0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.002                        -0.002
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.455
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391914841        0.0608085159
  Core density on regular grids:             1151.9948807972       -0.0051192028
  Total charge density on r-space grids:        0.0556893131
  Total charge density g-space grids:           0.0556893131


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577577895976901


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00162673     0.00249462    -0.00204911
      2      1      Na          0.00001760    -0.00154439    -0.00124275
      3      1      Na         -0.00063293     0.00113714     0.00322130
      4      1      Na         -0.00217487    -0.00366690    -0.00192902
      5      1      Na          0.00004588     0.00097450     0.00174442
      6      1      Na         -0.00120936     0.00098173     0.00262083
      7      1      Na          0.00363417     0.00039944    -0.00273873
      8      1      Na         -0.00234695     0.00426859     0.00040268
      9      1      Na          0.00469921    -0.00352465     0.00315527
     10      1      Na         -0.00256535    -0.00116963    -0.00005445
     11      1      Na         -0.00078901     0.00079972     0.00082080
     12      1      Na         -0.00166640    -0.00181920     0.00385207
     13      1      Na          0.00406535     0.00069974     0.00496894
     14      1      Na          0.00130878    -0.00338063    -0.00365564
     15      1      Na         -0.00282751    -0.00033845     0.00325534
     16      1      Na         -0.00143357    -0.00069893     0.00054661
     17      1      Na         -0.00294374    -0.00329837    -0.00456957
     18      1      Na         -0.00194634     0.00017916     0.00033597
     19      1      Na         -0.00033768     0.00318692    -0.00277995
     20      1      Na          0.00056918    -0.00306116     0.00003558
     21      1      Na         -0.00086520     0.00398401    -0.00152016
     22      1      Na          0.00382686     0.00360491    -0.00169371
     23      1      Na          0.00297956     0.00287953    -0.00060516
     24      1      Na         -0.00323286    -0.00367868     0.00234960
     25      1      Na          0.00395457    -0.00240884     0.00084035
     26      1      Na          0.00262789    -0.00416555     0.00380061
     27      1      Na         -0.00017535    -0.00226579     0.00001040
     28      1      Na          0.00074805     0.00309107     0.00311918
     29      1      Na         -0.00055964     0.00488584    -0.00078733
     30      1      Na         -0.00492685     0.00348796    -0.00217212
     31      1      Na         -0.00318036     0.00366768    -0.00346957
     32      1      Na          0.00094273    -0.00076048    -0.00420868
     33      1      Na         -0.00130428    -0.00540940     0.00500900
     34      1      Na          0.00116904     0.00245648     0.00136157
     35      1      Na         -0.00039721    -0.00170373     0.00112879
     36      1      Na         -0.00501392     0.00435809     0.00259102
     37      1      Na         -0.00035235    -0.00268317    -0.00062783
     38      1      Na         -0.00113743    -0.00022757    -0.00075368
     39      1      Na          0.00343709    -0.00241851     0.00384936
     40      1      Na         -0.00288040     0.00426320     0.00208214
     41      1      Na          0.00212559     0.00216514    -0.00115956
     42      1      Na         -0.00057965     0.00372992    -0.00031842
     43      1      Na          0.00032007    -0.00123245    -0.00076417
     44      1      Na          0.00171881     0.00038280     0.00444010
     45      1      Na         -0.00107310    -0.00205714     0.00461636
     46      1      Na         -0.00272279    -0.00053785     0.00271921
     47      1      Na         -0.00110629     0.00146013     0.00214717
     48      1      Na          0.00005004     0.00256540     0.00326279
     49      1      Na         -0.00238416    -0.00302633    -0.00098611
     50      1      Na         -0.00093037    -0.00065622     0.00088631
     51      1      Na         -0.00057223     0.00377699     0.00408138
     52      1      Na         -0.00547335     0.00378792     0.00545143
     53      1      Na         -0.00046230    -0.00199291    -0.00324218
     54      1      Na          0.00308219     0.00275625     0.00159246
     55      1      Na         -0.00184275    -0.00279060    -0.00074000
     56      1      Na          0.00219496     0.00262396    -0.00502539
     57      1      Na          0.00464660     0.00511775     0.00021754
     58      1      Na          0.00013494    -0.00129483     0.00326073
     59      1      Na          0.00265163     0.00395652     0.00364628
     60      1      Na          0.00097269    -0.00145137    -0.00163879
     61      1      Na         -0.00024139    -0.00205858    -0.00386639
     62      1      Na         -0.00007841     0.00343637     0.00229881
     63      1      Na         -0.00312384     0.00155291    -0.00186572
     64      1      Na         -0.00351889     0.00189320    -0.00245236
     65      1      Na          0.00254031    -0.00339631    -0.00350009
     66      1      Na          0.00283769     0.00181297     0.00370115
     67      1      Na          0.00153456    -0.00196325     0.00419185
     68      1      Na          0.00363851    -0.00211773     0.00185542
     69      1      Na          0.00013657     0.00191645     0.00205862
     70      1      Na         -0.00389207     0.00100698     0.00298473
     71      1      Na         -0.00189514    -0.00321075    -0.00285906
     72      1      Na          0.00444842     0.00239281    -0.00049800
     73      1      Na         -0.00115637    -0.00115340    -0.00113548
     74      1      Na          0.00012058     0.00249626     0.00183104
     75      1      Na          0.00185841    -0.00009547    -0.00065062
     76      1      Na          0.00103360    -0.00048882    -0.00117987
     77      1      Na          0.00339792    -0.00308932    -0.00122024
     78      1      Na         -0.00035561     0.00251323    -0.00309132
     79      1      Na          0.00077320    -0.00269636     0.00410491
     80      1      Na          0.00197075    -0.00076742    -0.00047484
     81      1      Na         -0.00056525    -0.00246824    -0.00113482
     82      1      Na          0.00081808     0.00052329     0.00282057
     83      1      Na         -0.00458130    -0.00050459     0.00401195
     84      1      Na         -0.00037686     0.00407610    -0.00292754
     85      1      Na          0.00348172    -0.00147749    -0.00036708
     86      1      Na         -0.00234021    -0.00024678    -0.00369532
     87      1      Na          0.00487543     0.00165321     0.00480972
     88      1      Na         -0.00280999     0.00082507    -0.00105033
     89      1      Na          0.00079250     0.00485462     0.00411496
     90      1      Na         -0.00313701    -0.00081393    -0.00218493
     91      1      Na          0.00095600     0.00334334     0.00412553
     92      1      Na         -0.00055745     0.00233648     0.00275447
     93      1      Na         -0.00154202     0.00322524     0.00133656
     94      1      Na         -0.00258922    -0.00172223     0.00251917
     95      1      Na          0.00362921     0.00215872     0.00400656
     96      1      Na          0.00105754     0.00159890    -0.00399195
     97      1      Na         -0.00208446     0.00016634    -0.00261650
     98      1      Na          0.00088287    -0.00216299     0.00225111
     99      1      Na          0.00437630    -0.00071993     0.00395739
    100      1      Na          0.00303497     0.00233785     0.00244284
    101      1      Na          0.00424367     0.00247188    -0.00114694
    102      1      Na         -0.00400764     0.00129534    -0.00201863
    103      1      Na          0.00173821     0.00403190    -0.00197155
    104      1      Na          0.00146734    -0.00173805     0.00351215
    105      1      Na          0.00265755    -0.00357324     0.00362867
    106      1      Na         -0.00115449    -0.00005978     0.00215243
    107      1      Na         -0.00339555     0.00209736     0.00315588
    108      1      Na         -0.00206341    -0.00400558    -0.00393265
    109      1      Na          0.00524714     0.00352648    -0.00196323
    110      1      Na          0.00492268    -0.00117696    -0.00511676
    111      1      Na         -0.00416531    -0.00421979    -0.00078390
    112      1      Na          0.00265365     0.00314894    -0.00240213
    113      1      Na         -0.00312724     0.00117574    -0.00305572
    114      1      Na          0.00097189    -0.00429557    -0.00384694
    115      1      Na          0.00271619    -0.00414465     0.00233377
    116      1      Na         -0.00229669     0.00462580    -0.00356449
    117      1      Na          0.00378842     0.00408282    -0.00158441
    118      1      Na         -0.00122578    -0.00270924     0.00197017
    119      1      Na          0.00423930    -0.00150524    -0.00119925
    120      1      Na          0.00265977     0.00197182     0.00085533
    121      1      Na          0.00060655    -0.00113936    -0.00032893
    122      1      Na          0.00445250     0.00257300     0.00043474
    123      1      Na          0.00289373     0.00271459    -0.00252957
    124      1      Na          0.00030949    -0.00076659     0.00120946
    125      1      Na          0.00217143     0.00172519     0.00057997
    126      1      Na          0.00504114    -0.00135106     0.00477666
    127      1      Na          0.00318076    -0.00335254     0.00467658
    128      1      Na          0.00053944    -0.00316482     0.00153579
 SUM OF ATOMIC FORCES           0.03991804     0.03406454     0.05548292     0.07636882

 Centre of mass motion (COM):                            x =        0.0000075035
                                                         y =        0.0000064722
                                                         z =        0.0000041430

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               23
 TIME [fs]                    =                                        11.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736035320E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.01               257.14
 ENERGY DRIFT PER ATOM [K]    =          0.319888324306E+01   0.640593752819E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757757790E+04  -0.603756953713E+04
 KINETIC ENERGY [hartree]     =          0.202080553290E+00   0.202398773962E+00
 TEMPERATURE [K]              =                     334.971              335.498
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393118029        0.0606881971
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555669791
  Total charge density g-space grids:           0.0555669791

     1 Broy./Diag. 0.10E+00    4.7     0.00724741     -6037.5755394785 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393117106        0.0606882894
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555670714
  Total charge density g-space grids:           0.0555670714

     2 Broy./Diag. 0.10E+00    6.8     0.00006527     -6037.5515723259  2.40E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393109693        0.0606890307
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678128
  Total charge density g-space grids:           0.0555678128

     3 Broy./Diag. 0.10E+00    7.7     0.00048615     -6037.5671883743 -1.56E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393109119        0.0606890881
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678701
  Total charge density g-space grids:           0.0555678701

     4 Broy./Diag. 0.10E+00    8.2     0.00010579     -6037.5745011125 -7.31E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393108353        0.0606891647
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555679468
  Total charge density g-space grids:           0.0555679468

     5 Broy./Diag. 0.10E+00    8.8     0.00021367     -6037.5772712682 -2.77E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393108844        0.0606891156
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678976
  Total charge density g-space grids:           0.0555678976

     6 Broy./Diag. 0.10E+00    9.5     0.00005622     -6037.5778993375 -6.28E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393110138        0.0606889862
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555677682
  Total charge density g-space grids:           0.0555677682

     7 Broy./Diag. 0.10E+00   10.4     0.00013615     -6037.5763988144  1.50E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393110048        0.0606889952
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555677772
  Total charge density g-space grids:           0.0555677772

     8 Broy./Diag. 0.10E+00   11.5     0.00000819     -6037.5767405221 -3.42E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393109497        0.0606890503
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678323
  Total charge density g-space grids:           0.0555678323

     9 Broy./Diag. 0.10E+00   12.8     0.00004114     -6037.5776635899 -9.23E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393109500        0.0606890500
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678320
  Total charge density g-space grids:           0.0555678320

    10 Broy./Diag. 0.10E+00   14.2     0.00000381     -6037.5779863419 -3.23E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393109559        0.0606890441
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678261
  Total charge density g-space grids:           0.0555678261

    11 Broy./Diag. 0.10E+00   14.2     0.00001728     -6037.5778842882  1.02E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393109592        0.0606890408
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678228
  Total charge density g-space grids:           0.0555678228

    12 Broy./Diag. 0.10E+00   14.3     0.00000583     -6037.5777777139  1.07E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393109622        0.0606890378
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678198
  Total charge density g-space grids:           0.0555678198

    13 Broy./Diag. 0.10E+00   14.3     0.00000598     -6037.5776983046  7.94E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393109615        0.0606890385
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678205
  Total charge density g-space grids:           0.0555678205

    14 Broy./Diag. 0.10E+00   14.3     0.00000328     -6037.5776781586  2.01E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393109606        0.0606890394
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678214
  Total charge density g-space grids:           0.0555678214

    15 Broy./Diag. 0.10E+00   14.3     0.00000302     -6037.5776833042 -5.15E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393109602        0.0606890398
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678218
  Total charge density g-space grids:           0.0555678218

    16 Broy./Diag. 0.10E+00   14.3     0.00000077     -6037.5776851921 -1.89E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393109592        0.0606890408
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678228
  Total charge density g-space grids:           0.0555678228

    17 Broy./Diag. 0.10E+00   14.2     0.00000222     -6037.5776991821 -1.40E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393109593        0.0606890407
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678227
  Total charge density g-space grids:           0.0555678227

    18 Broy./Diag. 0.10E+00   14.2     0.00000009     -6037.5776986618  5.20E-07

  *** SCF run converged in    18 steps ***


  Electronic density on regular grids:      -1151.9393109593        0.0606890407
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678227
  Total charge density g-space grids:           0.0555678227

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.73608872645991
  Hartree energy:                                            3418.78024741876015
  Exchange-correlation energy:                               -901.44344134988262
  Electronic entropic energy:                                  -0.01984857076564
  Fermi energy:                                                 0.04221168135073

  Total energy:                                             -6037.57769866180570

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.997427                              0.002573
       2     Na       1          9.000840                             -0.000840
       3     Na       1          8.997343                              0.002657
       4     Na       1          9.003789                             -0.003789
       5     Na       1          8.993659                              0.006341
       6     Na       1          9.002777                             -0.002777
       7     Na       1          8.991806                              0.008194
       8     Na       1          9.003933                             -0.003933
       9     Na       1          9.001176                             -0.001176
      10     Na       1          8.998672                              0.001328
      11     Na       1          9.006685                             -0.006685
      12     Na       1          9.000778                             -0.000778
      13     Na       1          9.006758                             -0.006758
      14     Na       1          8.996109                              0.003891
      15     Na       1          9.002945                             -0.002945
      16     Na       1          9.001467                             -0.001467
      17     Na       1          8.989403                              0.010597
      18     Na       1          9.005976                             -0.005976
      19     Na       1          8.999544                              0.000456
      20     Na       1          8.999287                              0.000713
      21     Na       1          8.992356                              0.007644
      22     Na       1          9.001614                             -0.001614
      23     Na       1          8.999053                              0.000947
      24     Na       1          8.997915                              0.002085
      25     Na       1          8.999238                              0.000762
      26     Na       1          9.004272                             -0.004272
      27     Na       1          8.994979                              0.005021
      28     Na       1          8.999775                              0.000225
      29     Na       1          8.997777                              0.002223
      30     Na       1          8.998908                              0.001092
      31     Na       1          8.998039                              0.001961
      32     Na       1          8.998985                              0.001015
      33     Na       1          8.999649                              0.000351
      34     Na       1          8.991363                              0.008637
      35     Na       1          8.997830                              0.002170
      36     Na       1          8.996331                              0.003669
      37     Na       1          9.000694                             -0.000694
      38     Na       1          9.002923                             -0.002923
      39     Na       1          9.006081                             -0.006081
      40     Na       1          8.996099                              0.003901
      41     Na       1          8.996431                              0.003569
      42     Na       1          9.004821                             -0.004821
      43     Na       1          9.002233                             -0.002233
      44     Na       1          9.002338                             -0.002338
      45     Na       1          8.996451                              0.003549
      46     Na       1          9.006695                             -0.006695
      47     Na       1          8.987758                              0.012242
      48     Na       1          9.008368                             -0.008368
      49     Na       1          8.995450                              0.004550
      50     Na       1          8.997990                              0.002010
      51     Na       1          9.006329                             -0.006329
      52     Na       1          8.998566                              0.001434
      53     Na       1          9.002010                             -0.002010
      54     Na       1          8.997363                              0.002637
      55     Na       1          8.993540                              0.006460
      56     Na       1          9.003883                             -0.003883
      57     Na       1          9.007948                             -0.007948
      58     Na       1          9.001262                             -0.001262
      59     Na       1          8.998611                              0.001389
      60     Na       1          8.998307                              0.001693
      61     Na       1          9.002872                             -0.002872
      62     Na       1          8.998554                              0.001446
      63     Na       1          9.006034                             -0.006034
      64     Na       1          8.991311                              0.008689
      65     Na       1          9.003705                             -0.003705
      66     Na       1          8.999479                              0.000521
      67     Na       1          9.000810                             -0.000810
      68     Na       1          9.001825                             -0.001825
      69     Na       1          8.998578                              0.001422
      70     Na       1          9.001180                             -0.001180
      71     Na       1          9.010733                             -0.010733
      72     Na       1          8.995010                              0.004990
      73     Na       1          9.008218                             -0.008218
      74     Na       1          9.008067                             -0.008067
      75     Na       1          9.000025                             -0.000025
      76     Na       1          9.006821                             -0.006821
      77     Na       1          8.984553                              0.015447
      78     Na       1          9.004635                             -0.004635
      79     Na       1          8.999011                              0.000989
      80     Na       1          9.005085                             -0.005085
      81     Na       1          8.987221                              0.012779
      82     Na       1          8.999858                              0.000142
      83     Na       1          8.996058                              0.003942
      84     Na       1          9.000853                             -0.000853
      85     Na       1          8.996893                              0.003107
      86     Na       1          8.998701                              0.001299
      87     Na       1          8.998702                              0.001298
      88     Na       1          8.999933                              0.000067
      89     Na       1          8.999224                              0.000776
      90     Na       1          9.002841                             -0.002841
      91     Na       1          8.998506                              0.001494
      92     Na       1          9.003391                             -0.003391
      93     Na       1          8.999175                              0.000825
      94     Na       1          9.001253                             -0.001253
      95     Na       1          9.001488                             -0.001488
      96     Na       1          8.993692                              0.006308
      97     Na       1          9.005663                             -0.005663
      98     Na       1          8.999127                              0.000873
      99     Na       1          8.994375                              0.005625
     100     Na       1          9.000277                             -0.000277
     101     Na       1          8.999168                              0.000832
     102     Na       1          9.002481                             -0.002481
     103     Na       1          8.997183                              0.002817
     104     Na       1          8.997409                              0.002591
     105     Na       1          8.998862                              0.001138
     106     Na       1          9.000114                             -0.000114
     107     Na       1          9.007123                             -0.007123
     108     Na       1          9.002930                             -0.002930
     109     Na       1          8.995791                              0.004209
     110     Na       1          8.998494                              0.001506
     111     Na       1          9.009829                             -0.009829
     112     Na       1          8.994561                              0.005439
     113     Na       1          8.992270                              0.007730
     114     Na       1          9.002755                             -0.002755
     115     Na       1          8.991260                              0.008740
     116     Na       1          9.004975                             -0.004975
     117     Na       1          9.002517                             -0.002517
     118     Na       1          9.001566                             -0.001566
     119     Na       1          9.002858                             -0.002858
     120     Na       1          9.000715                             -0.000715
     121     Na       1          9.001163                             -0.001163
     122     Na       1          9.002325                             -0.002325
     123     Na       1          9.004029                             -0.004029
     124     Na       1          9.003317                             -0.003317
     125     Na       1          9.002106                             -0.002106
     126     Na       1          8.996907                              0.003093
     127     Na       1          9.006159                             -0.006159
     128     Na       1          8.996787                              0.003213
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.006                        -0.006
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.006                        -0.006
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.001                        -0.001
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.004                        -0.004
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.006                        -0.006
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.006                        -0.006
     24       Na     1       9.000          9.002                        -0.002
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.002                        -0.002
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.006                        -0.006
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.006                        -0.006
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.002                        -0.002
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.000                        -0.000
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.001                        -0.001
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.004                        -0.004
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.002                        -0.002
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.005                        -0.005
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.001                        -0.001
     81       Na     1       9.000          9.006                        -0.006
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.006                        -0.006
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.005                        -0.005
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.004                        -0.004
     97       Na     1       9.000          9.002                        -0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.002                        -0.002
    106       Na     1       9.000          9.005                        -0.005
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.005                        -0.005
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.002                        -0.002
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.001                        -0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.002                        -0.002
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.456
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393109597        0.0606890403
  Core density on regular grids:             1151.9948787820       -0.0051212180
  Total charge density on r-space grids:        0.0555678223
  Total charge density g-space grids:           0.0555678223


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577686572650236


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00106789     0.00278154    -0.00186976
      2      1      Na         -0.00021751    -0.00134884    -0.00103946
      3      1      Na         -0.00040876     0.00143850     0.00358929
      4      1      Na         -0.00188580    -0.00323916    -0.00221913
      5      1      Na         -0.00058859     0.00125252     0.00158035
      6      1      Na         -0.00147292     0.00124758     0.00216330
      7      1      Na          0.00353419     0.00067083    -0.00306052
      8      1      Na         -0.00182492     0.00469241     0.00071109
      9      1      Na         -0.00532082    -0.00399083     0.00353230
     10      1      Na         -0.00244010    -0.00187657     0.00021364
     11      1      Na         -0.00057816     0.00022267     0.00106820
     12      1      Na         -0.00193034    -0.00160045     0.00338882
     13      1      Na          0.00393093     0.00044620    -0.00438135
     14      1      Na          0.00161825    -0.00327145    -0.00402706
     15      1      Na         -0.00267766    -0.00100700     0.00313465
     16      1      Na         -0.00109627    -0.00096686     0.00035739
     17      1      Na         -0.00278193    -0.00275388     0.00511077
     18      1      Na         -0.00176833    -0.00004195     0.00010685
     19      1      Na         -0.00060389     0.00304156    -0.00260898
     20      1      Na          0.00086421    -0.00341767    -0.00021878
     21      1      Na         -0.00117033     0.00393308    -0.00226004
     22      1      Na         -0.00550286     0.00349989    -0.00147481
     23      1      Na          0.00246542     0.00270585    -0.00034595
     24      1      Na         -0.00228099    -0.00348299     0.00215995
     25      1      Na          0.00441951    -0.00276976     0.00114862
     26      1      Na          0.00212076    -0.00449572     0.00333619
     27      1      Na         -0.00042129    -0.00175194    -0.00022608
     28      1      Na          0.00051178     0.00294988     0.00296677
     29      1      Na          0.00009340     0.00480304    -0.00105120
     30      1      Na         -0.00445486     0.00333130    -0.00194336
     31      1      Na         -0.00304037     0.00320131    -0.00380289
     32      1      Na          0.00125905    -0.00104413    -0.00465006
     33      1      Na         -0.00196639     0.00454431     0.00444605
     34      1      Na          0.00097300     0.00279638     0.00167521
     35      1      Na         -0.00105188    -0.00202627     0.00143036
     36      1      Na         -0.00456104     0.00473546     0.00242715
     37      1      Na          0.00027612    -0.00299442    -0.00038954
     38      1      Na         -0.00093450    -0.00085423    -0.00100899
     39      1      Na          0.00328041    -0.00222851     0.00371685
     40      1      Na         -0.00234081     0.00411264     0.00189473
     41      1      Na          0.00193437     0.00197240    -0.00057315
     42      1      Na         -0.00033606     0.00413064    -0.00006329
     43      1      Na          0.00057648    -0.00102609    -0.00054345
     44      1      Na          0.00152617     0.00065925     0.00434603
     45      1      Na         -0.00043874    -0.00146986     0.00449130
     46      1      Na         -0.00257430    -0.00028551     0.00305752
     47      1      Na         -0.00138958     0.00128790     0.00184330
     48      1      Na         -0.00019510     0.00203314     0.00311970
     49      1      Na         -0.00184035    -0.00284010    -0.00075256
     50      1      Na         -0.00118465    -0.00042191     0.00068341
     51      1      Na         -0.00084057     0.00364311     0.00395596
     52      1      Na          0.00489096     0.00414974     0.00483602
     53      1      Na         -0.00075929    -0.00281463    -0.00371310
     54      1      Na          0.00292971     0.00259830     0.00139747
     55      1      Na         -0.00127224    -0.00259896    -0.00009788
     56      1      Na          0.00251060     0.00297189    -0.00499385
     57      1      Na          0.00415945     0.00496621     0.00049509
     58      1      Na         -0.00050141    -0.00105940     0.00279086
     59      1      Na          0.00247252     0.00378710     0.00315296
     60      1      Na          0.00075979    -0.00122836    -0.00143188
     61      1      Na          0.00002115    -0.00238511     0.00532875
     62      1      Na         -0.00033338     0.00381881     0.00216350
     63      1      Na         -0.00295840     0.00135839    -0.00165334
     64      1      Na         -0.00395078     0.00225537    -0.00280162
     65      1      Na          0.00289760    -0.00377498    -0.00301889
     66      1      Na          0.00266689     0.00209485     0.00323442
     67      1      Na          0.00182869    -0.00224986     0.00376808
     68      1      Na          0.00316597    -0.00239382     0.00124852
     69      1      Na         -0.00009367     0.00173114     0.00189130
     70      1      Na         -0.00441138     0.00080979     0.00395642
     71      1      Na         -0.00223770    -0.00369854    -0.00380119
     72      1      Na          0.00438625     0.00271632    -0.00022481
     73      1      Na         -0.00142983    -0.00057157    -0.00141697
     74      1      Na          0.00038221     0.00201618     0.00210697
     75      1      Na          0.00217485     0.00016246    -0.00041479
     76      1      Na          0.00132270     0.00014381    -0.00097423
     77      1      Na          0.00373520    -0.00260553    -0.00192858
     78      1      Na         -0.00010176     0.00232574    -0.00258911
     79      1      Na          0.00053577    -0.00250128    -0.00497264
     80      1      Na          0.00183201    -0.00145133    -0.00021503
     81      1      Na         -0.00031428    -0.00281368    -0.00083683
     82      1      Na          0.00154339     0.00030377     0.00321182
     83      1      Na         -0.00444893     0.00018131     0.00386066
     84      1      Na         -0.00011709     0.00364792    -0.00322607
     85      1      Na          0.00386408    -0.00126805    -0.00010760
     86      1      Na         -0.00216319    -0.00050411    -0.00405885
     87      1      Na          0.00474896     0.00103274     0.00467760
     88      1      Na         -0.00315224     0.00112863    -0.00132720
     89      1      Na          0.00011315     0.00440869     0.00446292
     90      1      Na         -0.00299253    -0.00105676    -0.00200000
     91      1      Na          0.00127313     0.00325126     0.00455289
     92      1      Na         -0.00081625     0.00217739     0.00260278
     93      1      Na         -0.00134219     0.00313149     0.00096512
     94      1      Na         -0.00243346    -0.00202617     0.00287351
     95      1      Na          0.00397987     0.00199372     0.00357097
     96      1      Na          0.00084288     0.00140545    -0.00385699
     97      1      Na         -0.00234732    -0.00008111    -0.00213133
     98      1      Na          0.00068562    -0.00249095     0.00258306
     99      1      Na          0.00427187    -0.00099917     0.00381230
    100      1      Na          0.00292180     0.00265836     0.00228863
    101      1      Na          0.00472507     0.00284266    -0.00090632
    102      1      Na          0.00529660     0.00161378    -0.00181896
    103      1      Na          0.00156644     0.00443390    -0.00176915
    104      1      Na          0.00127494    -0.00152358     0.00338967
    105      1      Na          0.00170819    -0.00388760     0.00350238
    106      1      Na         -0.00052960    -0.00028389     0.00163389
    107      1      Na         -0.00375321     0.00184466     0.00269795
    108      1      Na         -0.00147692    -0.00437920    -0.00382994
    109      1      Na          0.00517310     0.00337570    -0.00226141
    110      1      Na          0.00441148    -0.00091302     0.00462460
    111      1      Na         -0.00452172    -0.00377247    -0.00051796
    112      1      Na          0.00213839     0.00265632    -0.00266405
    113      1      Na         -0.00216545     0.00146891    -0.00284205
    114      1      Na          0.00076341    -0.00421007    -0.00421520
    115      1      Na          0.00359305     0.00573438     0.00310365
    116      1      Na         -0.00259948     0.00450295    -0.00304443
    117      1      Na          0.00369759     0.00447147    -0.00137494
    118      1      Na         -0.00150181    -0.00303385     0.00181618
    119      1      Na          0.00415035    -0.00178017    -0.00056714
    120      1      Na          0.00218705     0.00225945     0.00064671
    121      1      Na          0.00039832    -0.00092667    -0.00056944
    122      1      Na          0.00439955     0.00291646     0.00017992
    123      1      Na          0.00276406     0.00305335    -0.00236584
    124      1      Na          0.00009688    -0.00140562     0.00151236
    125      1      Na          0.00249541     0.00156174     0.00085996
    126      1      Na          0.00448787    -0.00107405     0.00420234
    127      1      Na          0.00359898    -0.00284947     0.00516350
    128      1      Na          0.00032515    -0.00300645     0.00134450
 SUM OF ATOMIC FORCES           0.03977473     0.05127033     0.06311593     0.09052235

 Centre of mass motion (COM):                            x =        0.0000075876
                                                         y =        0.0000065766
                                                         z =        0.0000043325

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               24
 TIME [fs]                    =                                        12.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736036160E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      220.02               255.59
 ENERGY DRIFT PER ATOM [K]    =          0.317816044131E+01   0.746325698173E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757768657E+04  -0.603756987669E+04
 KINETIC ENERGY [hartree]     =          0.198495179952E+00   0.202236124211E+00
 TEMPERATURE [K]              =                     329.028              335.229
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394031644        0.0605968356
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554731607
  Total charge density g-space grids:           0.0554731607

     1 Broy./Diag. 0.10E+00    4.7     0.01870970     -6037.5753889572 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394030687        0.0605969313
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554732564
  Total charge density g-space grids:           0.0554732564

     2 Broy./Diag. 0.10E+00    6.9     0.00007091     -6037.5602305884  1.52E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022400        0.0605977600
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740851
  Total charge density g-space grids:           0.0554740851

     3 Broy./Diag. 0.10E+00    7.8     0.00059723     -6037.5711518014 -1.09E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022038        0.0605977962
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554741213
  Total charge density g-space grids:           0.0554741213

     4 Broy./Diag. 0.10E+00    8.2     0.00007207     -6037.5759032980 -4.75E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394021544        0.0605978456
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554741707
  Total charge density g-space grids:           0.0554741707

     5 Broy./Diag. 0.10E+00    8.8     0.00017319     -6037.5771678616 -1.26E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022118        0.0605977882
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554741133
  Total charge density g-space grids:           0.0554741133

     6 Broy./Diag. 0.10E+00    9.6     0.00008724     -6037.5774365124 -2.69E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394023061        0.0605976939
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740190
  Total charge density g-space grids:           0.0554740190

     7 Broy./Diag. 0.10E+00   10.5     0.00014672     -6037.5768676590  5.69E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022980        0.0605977020
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740271
  Total charge density g-space grids:           0.0554740271

     8 Broy./Diag. 0.10E+00   11.6     0.00001273     -6037.5771907836 -3.23E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022619        0.0605977381
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740632
  Total charge density g-space grids:           0.0554740632

     9 Broy./Diag. 0.10E+00   12.8     0.00004608     -6037.5776774665 -4.87E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022617        0.0605977383
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740634
  Total charge density g-space grids:           0.0554740634

    10 Broy./Diag. 0.10E+00   14.3     0.00000392     -6037.5778587716 -1.81E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022634        0.0605977366
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740617
  Total charge density g-space grids:           0.0554740617

    11 Broy./Diag. 0.10E+00   14.3     0.00001845     -6037.5778144017  4.44E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022651        0.0605977349
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740600
  Total charge density g-space grids:           0.0554740600

    12 Broy./Diag. 0.10E+00   14.2     0.00000490     -6037.5777622172  5.22E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022671        0.0605977329
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740580
  Total charge density g-space grids:           0.0554740580

    13 Broy./Diag. 0.10E+00   14.2     0.00000553     -6037.5777212591  4.10E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022672        0.0605977328
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740579
  Total charge density g-space grids:           0.0554740579

    14 Broy./Diag. 0.10E+00   14.2     0.00000378     -6037.5777054702  1.58E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022671        0.0605977329
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740580
  Total charge density g-space grids:           0.0554740580

    15 Broy./Diag. 0.10E+00   14.2     0.00000335     -6037.5777023122  3.16E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022667        0.0605977333
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740584
  Total charge density g-space grids:           0.0554740584

    16 Broy./Diag. 0.10E+00   14.3     0.00000101     -6037.5777015889  7.23E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022657        0.0605977343
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740593
  Total charge density g-space grids:           0.0554740593

    17 Broy./Diag. 0.10E+00   14.2     0.00000294     -6037.5777105804 -8.99E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022658        0.0605977342
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740593
  Total charge density g-space grids:           0.0554740593

    18 Broy./Diag. 0.10E+00   14.2     0.00000013     -6037.5777099000  6.80E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022662        0.0605977338
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740588
  Total charge density g-space grids:           0.0554740588

    19 Broy./Diag. 0.10E+00   14.2     0.00000073     -6037.5777023708  7.53E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022662        0.0605977338
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740588
  Total charge density g-space grids:           0.0554740588

    20 Broy./Diag. 0.10E+00   14.2     0.00000005     -6037.5776991126  3.26E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9394022662        0.0605977338
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740588
  Total charge density g-space grids:           0.0554740588

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.73843937214224
  Hartree energy:                                            3418.77865464600700
  Exchange-correlation energy:                               -901.44426009913832
  Electronic entropic energy:                                  -0.01978814509138
  Fermi energy:                                                 0.04220238995885

  Total energy:                                             -6037.57769911255946

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.997576                              0.002424
       2     Na       1          9.001604                             -0.001604
       3     Na       1          8.997227                              0.002773
       4     Na       1          9.004759                             -0.004759
       5     Na       1          8.993292                              0.006708
       6     Na       1          9.002809                             -0.002809
       7     Na       1          8.991537                              0.008463
       8     Na       1          9.004063                             -0.004063
       9     Na       1          8.998818                              0.001182
      10     Na       1          9.004845                             -0.004845
      11     Na       1          8.996173                              0.003827
      12     Na       1          9.001591                             -0.001591
      13     Na       1          9.006998                             -0.006998
      14     Na       1          8.995812                              0.004188
      15     Na       1          9.003329                             -0.003329
      16     Na       1          9.002413                             -0.002413
      17     Na       1          8.976499                              0.023501
      18     Na       1          9.007037                             -0.007037
      19     Na       1          8.996511                              0.003489
      20     Na       1          8.999220                              0.000780
      21     Na       1          8.992751                              0.007249
      22     Na       1          9.001405                             -0.001405
      23     Na       1          8.998849                              0.001151
      24     Na       1          8.999511                              0.000489
      25     Na       1          8.999147                              0.000853
      26     Na       1          9.004542                             -0.004542
      27     Na       1          8.995084                              0.004916
      28     Na       1          8.999625                              0.000375
      29     Na       1          8.997537                              0.002463
      30     Na       1          8.998969                              0.001031
      31     Na       1          8.997802                              0.002198
      32     Na       1          8.998909                              0.001091
      33     Na       1          8.999612                              0.000388
      34     Na       1          8.990765                              0.009235
      35     Na       1          8.997773                              0.002227
      36     Na       1          8.996014                              0.003986
      37     Na       1          9.000697                             -0.000697
      38     Na       1          9.003197                             -0.003197
      39     Na       1          9.006230                             -0.006230
      40     Na       1          8.995748                              0.004252
      41     Na       1          8.996006                              0.003994
      42     Na       1          9.005141                             -0.005141
      43     Na       1          9.004125                             -0.004125
      44     Na       1          9.002168                             -0.002168
      45     Na       1          8.996312                              0.003688
      46     Na       1          9.006666                             -0.006666
      47     Na       1          8.987415                              0.012585
      48     Na       1          9.008340                             -0.008340
      49     Na       1          8.997330                              0.002670
      50     Na       1          8.997576                              0.002424
      51     Na       1          9.006532                             -0.006532
      52     Na       1          8.998301                              0.001699
      53     Na       1          9.002241                             -0.002241
      54     Na       1          8.997416                              0.002584
      55     Na       1          8.993450                              0.006550
      56     Na       1          9.003917                             -0.003917
      57     Na       1          9.008234                             -0.008234
      58     Na       1          9.001258                             -0.001258
      59     Na       1          8.998510                              0.001490
      60     Na       1          8.998461                              0.001539
      61     Na       1          9.002951                             -0.002951
      62     Na       1          8.998023                              0.001977
      63     Na       1          9.006032                             -0.006032
      64     Na       1          8.991105                              0.008895
      65     Na       1          9.004035                             -0.004035
      66     Na       1          8.999220                              0.000780
      67     Na       1          9.001103                             -0.001103
      68     Na       1          9.001860                             -0.001860
      69     Na       1          8.998554                              0.001446
      70     Na       1          9.001551                             -0.001551
      71     Na       1          9.011142                             -0.011142
      72     Na       1          8.994430                              0.005570
      73     Na       1          9.008668                             -0.008668
      74     Na       1          9.008363                             -0.008363
      75     Na       1          8.999828                              0.000172
      76     Na       1          9.006899                             -0.006899
      77     Na       1          8.984440                              0.015560
      78     Na       1          9.004759                             -0.004759
      79     Na       1          8.999046                              0.000954
      80     Na       1          9.004980                             -0.004980
      81     Na       1          8.986878                              0.013122
      82     Na       1          8.999508                              0.000492
      83     Na       1          8.996113                              0.003887
      84     Na       1          9.000747                             -0.000747
      85     Na       1          8.996635                              0.003365
      86     Na       1          8.998886                              0.001114
      87     Na       1          8.998938                              0.001062
      88     Na       1          8.999805                              0.000195
      89     Na       1          8.999377                              0.000623
      90     Na       1          9.002821                             -0.002821
      91     Na       1          8.998438                              0.001562
      92     Na       1          9.003761                             -0.003761
      93     Na       1          8.999028                              0.000972
      94     Na       1          9.000854                             -0.000854
      95     Na       1          9.001685                             -0.001685
      96     Na       1          8.993580                              0.006420
      97     Na       1          9.005947                             -0.005947
      98     Na       1          8.999774                              0.000226
      99     Na       1          8.994107                              0.005893
     100     Na       1          9.001146                             -0.001146
     101     Na       1          8.999070                              0.000930
     102     Na       1          9.002516                             -0.002516
     103     Na       1          8.997070                              0.002930
     104     Na       1          8.997252                              0.002748
     105     Na       1          8.999269                              0.000731
     106     Na       1          9.005464                             -0.005464
     107     Na       1          9.009353                             -0.009353
     108     Na       1          9.003859                             -0.003859
     109     Na       1          8.995513                              0.004487
     110     Na       1          8.998386                              0.001614
     111     Na       1          9.009989                             -0.009989
     112     Na       1          8.995524                              0.004476
     113     Na       1          8.993799                              0.006201
     114     Na       1          9.003852                             -0.003852
     115     Na       1          8.991258                              0.008742
     116     Na       1          9.005196                             -0.005196
     117     Na       1          9.002400                             -0.002400
     118     Na       1          9.001558                             -0.001558
     119     Na       1          9.002895                             -0.002895
     120     Na       1          9.002066                             -0.002066
     121     Na       1          9.001158                             -0.001158
     122     Na       1          9.002480                             -0.002480
     123     Na       1          9.004012                             -0.004012
     124     Na       1          9.003434                             -0.003434
     125     Na       1          9.002157                             -0.002157
     126     Na       1          8.996864                              0.003136
     127     Na       1          9.006368                             -0.006368
     128     Na       1          8.996541                              0.003459
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.006                        -0.006
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.006                        -0.006
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.001                        -0.001
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.004                        -0.004
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.005                        -0.005
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.007                        -0.007
     24       Na     1       9.000          9.002                        -0.002
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.002                        -0.002
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.006                        -0.006
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.006                        -0.006
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.002                        -0.002
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.005                        -0.005
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.000                        -0.000
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.001                        -0.001
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.002                        -0.002
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.006                        -0.006
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.001                        -0.001
     81       Na     1       9.000          9.007                        -0.007
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.006                        -0.006
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.005                        -0.005
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.005                        -0.005
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.005                        -0.005
     97       Na     1       9.000          9.002                        -0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.002                        -0.002
    106       Na     1       9.000          9.006                        -0.006
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.005                        -0.005
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.002                        -0.002
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.001                        -0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.002                        -0.002
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.456
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394022661        0.0605977339
  Core density on regular grids:             1151.9948763251       -0.0051236749
  Total charge density on r-space grids:        0.0554740590
  Total charge density g-space grids:           0.0554740590


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577702265080006


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00048809     0.00307728    -0.00169075
      2      1      Na         -0.00045874    -0.00113194    -0.00083250
      3      1      Na         -0.00015876     0.00178127     0.00398155
      4      1      Na         -0.00264406    -0.00276104    -0.00255963
      5      1      Na         -0.00022542     0.00156178     0.00139180
      6      1      Na         -0.00173852     0.00150700     0.00170364
      7      1      Na          0.00342602     0.00093395    -0.00340483
      8      1      Na         -0.00122734    -0.00452890     0.00098429
      9      1      Na         -0.00483335    -0.00440944     0.00391806
     10      1      Na         -0.00232338    -0.00262031     0.00051820
     11      1      Na         -0.00034902    -0.00075092     0.00172457
     12      1      Na         -0.00219692    -0.00138426     0.00291721
     13      1      Na          0.00374140     0.00018342    -0.00391314
     14      1      Na          0.00193150    -0.00315379    -0.00441423
     15      1      Na         -0.00252896    -0.00058200     0.00301691
     16      1      Na         -0.00178927    -0.00125532     0.00017493
     17      1      Na         -0.00261178    -0.00178033     0.00416926
     18      1      Na         -0.00159649    -0.00028561    -0.00012460
     19      1      Na         -0.00086065     0.00286875    -0.00245993
     20      1      Na          0.00116992    -0.00379857    -0.00048716
     21      1      Na         -0.00148066     0.00389157    -0.00303287
     22      1      Na         -0.00502631     0.00333618    -0.00122942
     23      1      Na          0.00194669     0.00253955    -0.00006549
     24      1      Na         -0.00136496    -0.00335607     0.00202470
     25      1      Na          0.00492820    -0.00317718     0.00145923
     26      1      Na          0.00156189     0.00501650     0.00282692
     27      1      Na         -0.00066266    -0.00123580    -0.00046018
     28      1      Na          0.00027740     0.00279575     0.00280821
     29      1      Na          0.00076206     0.00474395    -0.00130065
     30      1      Na         -0.00401382     0.00317464    -0.00170803
     31      1      Na         -0.00291375     0.00272679    -0.00411045
     32      1      Na          0.00157861    -0.00132509     0.00463694
     33      1      Na         -0.00267865     0.00401326     0.00388940
     34      1      Na          0.00076990     0.00314521     0.00200164
     35      1      Na         -0.00074394    -0.00234038     0.00174444
     36      1      Na         -0.00411034     0.00511820     0.00227257
     37      1      Na          0.00092181    -0.00332617    -0.00014390
     38      1      Na         -0.00072272    -0.00148987    -0.00128155
     39      1      Na          0.00311988    -0.00203209     0.00358367
     40      1      Na         -0.00179690     0.00396215     0.00169706
     41      1      Na          0.00176484     0.00176432     0.00000779
     42      1      Na         -0.00008024     0.00455442     0.00020139
     43      1      Na          0.00082292    -0.00082771    -0.00030999
     44      1      Na          0.00133041     0.00092584     0.00425447
     45      1      Na          0.00018078    -0.00086965     0.00436466
     46      1      Na         -0.00241339    -0.00002800     0.00340556
     47      1      Na         -0.00168708     0.00110421     0.00256635
     48      1      Na         -0.00043359     0.00149890     0.00298106
     49      1      Na         -0.00130398    -0.00265412    -0.00052947
     50      1      Na         -0.00144028    -0.00017793     0.00046533
     51      1      Na         -0.00108215     0.00352228     0.00384077
     52      1      Na          0.00428362     0.00456376     0.00422807
     53      1      Na         -0.00107353    -0.00370623    -0.00425308
     54      1      Na          0.00277741     0.00243663     0.00120682
     55      1      Na         -0.00071500    -0.00242645     0.00055986
     56      1      Na          0.00284110     0.00333747    -0.00494341
     57      1      Na          0.00367549     0.00480599     0.00076629
     58      1      Na         -0.00111707    -0.00082258     0.00233019
     59      1      Na          0.00228989     0.00362011     0.00265488
     60      1      Na          0.00054874    -0.00099462    -0.00122337
     61      1      Na          0.00027797    -0.00264739     0.00492230
     62      1      Na         -0.00059518     0.00421805     0.00202275
     63      1      Na         -0.00280046     0.00116393    -0.00143777
     64      1      Na         -0.00441926     0.00261187    -0.00316448
     65      1      Na          0.00329029    -0.00419104    -0.00254295
     66      1      Na          0.00250812     0.00236862     0.00277661
     67      1      Na          0.00211741    -0.00253774     0.00335480
     68      1      Na          0.00270374    -0.00266147     0.00064367
     69      1      Na         -0.00032534     0.00154813     0.00171589
     70      1      Na         -0.00479155     0.00056817    -0.00537990
     71      1      Na         -0.00254311    -0.00412809     0.00558728
     72      1      Na          0.00432639     0.00304363     0.00004615
     73      1      Na         -0.00170654     0.00003763    -0.00169958
     74      1      Na          0.00064124     0.00151930     0.00238933
     75      1      Na          0.00249744     0.00042699    -0.00017494
     76      1      Na          0.00162279     0.00077708    -0.00075735
     77      1      Na          0.00411067    -0.00210740    -0.00162691
     78      1      Na          0.00014396     0.00214279    -0.00208291
     79      1      Na          0.00029803    -0.00229065    -0.00450437
     80      1      Na          0.00169013    -0.00215195     0.00004862
     81      1      Na         -0.00004349    -0.00318775    -0.00155323
     82      1      Na          0.00128552     0.00007364     0.00363902
     83      1      Na         -0.00432147     0.00086689     0.00370790
     84      1      Na          0.00014620     0.00323519    -0.00351805
     85      1      Na          0.00426761    -0.00105130     0.00016412
     86      1      Na         -0.00197810    -0.00076576    -0.00443320
     87      1      Na          0.00462551     0.00039589     0.00454988
     88      1      Na         -0.00351645     0.00144310    -0.00161451
     89      1      Na         -0.00058127     0.00399078     0.00482991
     90      1      Na         -0.00284329    -0.00129544    -0.00181497
     91      1      Na          0.00159911     0.00316274     0.00500654
     92      1      Na         -0.00107865     0.00202105     0.00245072
     93      1      Na         -0.00112899     0.00303209     0.00165852
     94      1      Na         -0.00226752    -0.00233213     0.00324296
     95      1      Na          0.00434682     0.00181953     0.00313192
     96      1      Na          0.00062397     0.00120564    -0.00372580
     97      1      Na         -0.00261676    -0.00033018    -0.00162779
     98      1      Na          0.00048317    -0.00281739     0.00293325
     99      1      Na          0.00415939    -0.00125499     0.00366993
    100      1      Na          0.00285831     0.00302662     0.00208949
    101      1      Na         -0.00459501     0.00320964    -0.00066241
    102      1      Na          0.00489118     0.00187138    -0.00157888
    103      1      Na          0.00138208    -0.00466215    -0.00155844
    104      1      Na          0.00107712    -0.00129912     0.00327220
    105      1      Na          0.00068631    -0.00421488     0.00336087
    106      1      Na          0.00009935    -0.00049811     0.00111557
    107      1      Na         -0.00415407     0.00261520     0.00222897
    108      1      Na         -0.00084406    -0.00477064    -0.00373873
    109      1      Na          0.00510907     0.00323142    -0.00257643
    110      1      Na          0.00388611    -0.00064740     0.00409148
    111      1      Na          0.00496706    -0.00324408    -0.00024100
    112      1      Na          0.00163290     0.00215982    -0.00288385
    113      1      Na         -0.00117941     0.00176093    -0.00266613
    114      1      Na          0.00055961    -0.00414767    -0.00459665
    115      1      Na          0.00468499     0.00538528     0.00407321
    116      1      Na         -0.00290641     0.00438495    -0.00254068
    117      1      Na          0.00360463     0.00487301    -0.00116001
    118      1      Na         -0.00178378    -0.00336122     0.00164907
    119      1      Na          0.00407867    -0.00205764     0.00009824
    120      1      Na          0.00175014     0.00250398     0.00048178
    121      1      Na          0.00019747    -0.00072746    -0.00080769
    122      1      Na          0.00434959     0.00326881    -0.00007961
    123      1      Na          0.00263135     0.00339586    -0.00219419
    124      1      Na         -0.00012230    -0.00106645     0.00183626
    125      1      Na          0.00282148     0.00139395     0.00114209
    126      1      Na          0.00398312    -0.00080561     0.00366345
    127      1      Na          0.00403754    -0.00234716    -0.00460006
    128      1      Na          0.00011382    -0.00283494     0.00114489
 SUM OF ATOMIC FORCES           0.03875977     0.04159715     0.06199620     0.08411998

 Centre of mass motion (COM):                            x =        0.0000077751
                                                         y =        0.0000067865
                                                         z =        0.0000045927

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               25
 TIME [fs]                    =                                        12.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736030067E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.51               255.31
 ENERGY DRIFT PER ATOM [K]    =          0.332845680084E+01   0.849610942280E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757770227E+04  -0.603757018971E+04
 KINETIC ENERGY [hartree]     =          0.200547617153E+00   0.202168583929E+00
 TEMPERATURE [K]              =                     332.430              335.117
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394850207        0.0605149793
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553926098
  Total charge density g-space grids:           0.0553926098

     1 Broy./Diag. 0.10E+00    4.7     0.00652685     -6037.5758658841 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394848903        0.0605151097
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553927402
  Total charge density g-space grids:           0.0553927402

     2 Broy./Diag. 0.10E+00    6.8     0.00005978     -6037.5482712273  2.76E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394837718        0.0605162282
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938587
  Total charge density g-space grids:           0.0553938587

     3 Broy./Diag. 0.10E+00    8.1     0.00048533     -6037.5671656910 -1.89E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394837205        0.0605162795
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553939100
  Total charge density g-space grids:           0.0553939100

     4 Broy./Diag. 0.10E+00    8.2     0.00009138     -6037.5753387444 -8.17E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394836536        0.0605163464
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553939768
  Total charge density g-space grids:           0.0553939768

     5 Broy./Diag. 0.10E+00    8.7     0.00021814     -6037.5775044520 -2.17E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394837308        0.0605162692
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938996
  Total charge density g-space grids:           0.0553938996

     6 Broy./Diag. 0.10E+00    9.6     0.00006669     -6037.5777966747 -2.92E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394838773        0.0605161227
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553937531
  Total charge density g-space grids:           0.0553937531

     7 Broy./Diag. 0.10E+00   10.5     0.00012355     -6037.5763631642  1.43E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394838645        0.0605161355
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553937660
  Total charge density g-space grids:           0.0553937660

     8 Broy./Diag. 0.10E+00   11.6     0.00001107     -6037.5767279868 -3.65E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394837987        0.0605162013
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938317
  Total charge density g-space grids:           0.0553938317

     9 Broy./Diag. 0.10E+00   12.8     0.00004682     -6037.5777145073 -9.87E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394837991        0.0605162009
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938313
  Total charge density g-space grids:           0.0553938313

    10 Broy./Diag. 0.10E+00   14.3     0.00000372     -6037.5780492687 -3.35E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394838064        0.0605161936
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938241
  Total charge density g-space grids:           0.0553938241

    11 Broy./Diag. 0.10E+00   14.4     0.00001721     -6037.5779280599  1.21E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394838098        0.0605161902
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938206
  Total charge density g-space grids:           0.0553938206

    12 Broy./Diag. 0.10E+00   14.3     0.00000514     -6037.5778176824  1.10E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394838132        0.0605161868
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938172
  Total charge density g-space grids:           0.0553938172

    13 Broy./Diag. 0.10E+00   14.3     0.00000581     -6037.5777398775  7.78E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394838124        0.0605161876
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938180
  Total charge density g-space grids:           0.0553938180

    14 Broy./Diag. 0.10E+00   14.3     0.00000346     -6037.5777218392  1.80E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394838115        0.0605161885
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938190
  Total charge density g-space grids:           0.0553938190

    15 Broy./Diag. 0.10E+00   14.3     0.00000318     -6037.5777290680 -7.23E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394838111        0.0605161889
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938194
  Total charge density g-space grids:           0.0553938194

    16 Broy./Diag. 0.10E+00   14.2     0.00000070     -6037.5777313225 -2.25E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394838099        0.0605161901
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938206
  Total charge density g-space grids:           0.0553938206

    17 Broy./Diag. 0.10E+00   14.3     0.00000197     -6037.5777452367 -1.39E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394838100        0.0605161900
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938205
  Total charge density g-space grids:           0.0553938205

    18 Broy./Diag. 0.10E+00   14.2     0.00000011     -6037.5777445409  6.96E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394838107        0.0605161893
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938198
  Total charge density g-space grids:           0.0553938198

    19 Broy./Diag. 0.10E+00   14.2     0.00000063     -6037.5777321083  1.24E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394838107        0.0605161893
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938198
  Total charge density g-space grids:           0.0553938198

    20 Broy./Diag. 0.10E+00   14.3     0.00000004     -6037.5777270454  5.06E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9394838107        0.0605161893
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938198
  Total charge density g-space grids:           0.0553938198

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.74060597962762
  Hartree energy:                                            3418.77719656650606
  Exchange-correlation energy:                               -901.44505492023632
  Electronic entropic energy:                                  -0.01972978482257
  Fermi energy:                                                 0.04219712223386

  Total energy:                                             -6037.57772704543186

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.997473                              0.002527
       2     Na       1          9.001660                             -0.001660
       3     Na       1          8.997095                              0.002905
       4     Na       1          9.005046                             -0.005046
       5     Na       1          8.993088                              0.006912
       6     Na       1          9.002845                             -0.002845
       7     Na       1          8.991234                              0.008766
       8     Na       1          9.004213                             -0.004213
       9     Na       1          8.998866                              0.001134
      10     Na       1          9.005022                             -0.005022
      11     Na       1          8.996317                              0.003683
      12     Na       1          9.001592                             -0.001592
      13     Na       1          9.007196                             -0.007196
      14     Na       1          8.995404                              0.004596
      15     Na       1          9.003490                             -0.003490
      16     Na       1          9.002601                             -0.002601
      17     Na       1          8.975869                              0.024131
      18     Na       1          9.007169                             -0.007169
      19     Na       1          8.996342                              0.003658
      20     Na       1          8.999136                              0.000864
      21     Na       1          8.992914                              0.007086
      22     Na       1          9.001214                             -0.001214
      23     Na       1          8.998778                              0.001222
      24     Na       1          8.999851                              0.000149
      25     Na       1          8.999131                              0.000869
      26     Na       1          9.004700                             -0.004700
      27     Na       1          8.994884                              0.005116
      28     Na       1          8.999509                              0.000491
      29     Na       1          8.997323                              0.002677
      30     Na       1          8.998954                              0.001046
      31     Na       1          8.997684                              0.002316
      32     Na       1          8.998834                              0.001166
      33     Na       1          8.999660                              0.000340
      34     Na       1          8.990348                              0.009652
      35     Na       1          8.997708                              0.002292
      36     Na       1          8.995756                              0.004244
      37     Na       1          9.000738                             -0.000738
      38     Na       1          9.003208                             -0.003208
      39     Na       1          9.006374                             -0.006374
      40     Na       1          8.995571                              0.004429
      41     Na       1          8.995642                              0.004358
      42     Na       1          9.005307                             -0.005307
      43     Na       1          9.004230                             -0.004230
      44     Na       1          9.002163                             -0.002163
      45     Na       1          8.996276                              0.003724
      46     Na       1          9.006749                             -0.006749
      47     Na       1          8.987138                              0.012862
      48     Na       1          9.008535                             -0.008535
      49     Na       1          8.997162                              0.002838
      50     Na       1          8.997340                              0.002660
      51     Na       1          9.006764                             -0.006764
      52     Na       1          8.998170                              0.001830
      53     Na       1          9.002544                             -0.002544
      54     Na       1          8.997246                              0.002754
      55     Na       1          8.993458                              0.006542
      56     Na       1          9.004024                             -0.004024
      57     Na       1          9.008607                             -0.008607
      58     Na       1          9.001362                             -0.001362
      59     Na       1          8.998529                              0.001471
      60     Na       1          8.998345                              0.001655
      61     Na       1          9.003089                             -0.003089
      62     Na       1          8.997953                              0.002047
      63     Na       1          9.006118                             -0.006118
      64     Na       1          8.990655                              0.009345
      65     Na       1          9.004308                             -0.004308
      66     Na       1          8.999144                              0.000856
      67     Na       1          9.001208                             -0.001208
      68     Na       1          9.002001                             -0.002001
      69     Na       1          8.998369                              0.001631
      70     Na       1          9.001705                             -0.001705
      71     Na       1          9.011731                             -0.011731
      72     Na       1          8.994033                              0.005967
      73     Na       1          9.009054                             -0.009054
      74     Na       1          9.008580                             -0.008580
      75     Na       1          8.999806                              0.000194
      76     Na       1          9.007173                             -0.007173
      77     Na       1          8.984132                              0.015868
      78     Na       1          9.004989                             -0.004989
      79     Na       1          8.999080                              0.000920
      80     Na       1          9.005063                             -0.005063
      81     Na       1          8.986749                              0.013251
      82     Na       1          8.999345                              0.000655
      83     Na       1          8.996044                              0.003956
      84     Na       1          9.000805                             -0.000805
      85     Na       1          8.996393                              0.003607
      86     Na       1          8.998838                              0.001162
      87     Na       1          8.998941                              0.001059
      88     Na       1          8.999735                              0.000265
      89     Na       1          8.999349                              0.000651
      90     Na       1          9.002875                             -0.002875
      91     Na       1          8.998327                              0.001673
      92     Na       1          9.003883                             -0.003883
      93     Na       1          8.999085                              0.000915
      94     Na       1          9.000894                             -0.000894
      95     Na       1          9.001782                             -0.001782
      96     Na       1          8.993242                              0.006758
      97     Na       1          9.006312                             -0.006312
      98     Na       1          8.999662                              0.000338
      99     Na       1          8.993879                              0.006121
     100     Na       1          9.001062                             -0.001062
     101     Na       1          8.999014                              0.000986
     102     Na       1          9.002629                             -0.002629
     103     Na       1          8.996923                              0.003077
     104     Na       1          8.997064                              0.002936
     105     Na       1          8.999673                              0.000327
     106     Na       1          9.005258                             -0.005258
     107     Na       1          9.009634                             -0.009634
     108     Na       1          9.003888                             -0.003888
     109     Na       1          8.995275                              0.004725
     110     Na       1          8.998176                              0.001824
     111     Na       1          9.010250                             -0.010250
     112     Na       1          8.995480                              0.004520
     113     Na       1          8.993767                              0.006233
     114     Na       1          9.003939                             -0.003939
     115     Na       1          8.991312                              0.008688
     116     Na       1          9.005412                             -0.005412
     117     Na       1          9.002409                             -0.002409
     118     Na       1          9.001597                             -0.001597
     119     Na       1          9.003012                             -0.003012
     120     Na       1          9.002090                             -0.002090
     121     Na       1          9.001227                             -0.001227
     122     Na       1          9.002583                             -0.002583
     123     Na       1          9.004082                             -0.004082
     124     Na       1          9.003602                             -0.003602
     125     Na       1          9.002197                             -0.002197
     126     Na       1          8.996724                              0.003276
     127     Na       1          9.006677                             -0.006677
     128     Na       1          8.996321                              0.003679
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.006                        -0.006
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.006                        -0.006
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.000                        -0.000
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.004                        -0.004
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.006                        -0.006
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.007                        -0.007
     24       Na     1       9.000          9.002                        -0.002
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.002                        -0.002
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.004                        -0.004
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.006                        -0.006
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.006                        -0.006
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.002                        -0.002
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.005                        -0.005
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.000                         0.000
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.001                        -0.001
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.002                        -0.002
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.006                        -0.006
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.001                        -0.001
     81       Na     1       9.000          9.007                        -0.007
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.006                        -0.006
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.005                        -0.005
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.005                        -0.005
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.005                        -0.005
     97       Na     1       9.000          9.002                        -0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.005                        -0.005
    105       Na     1       9.000          9.002                        -0.002
    106       Na     1       9.000          9.006                        -0.006
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.005                        -0.005
    114       Na     1       9.000          9.004                        -0.004
    115       Na     1       9.000          9.002                        -0.002
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.001                        -0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.002                        -0.002
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.457
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9394838104        0.0605161896
  Core density on regular grids:             1151.9948776305       -0.0051223695
  Total charge density on r-space grids:        0.0553938200
  Total charge density g-space grids:           0.0553938200


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577731828202559


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00011346     0.00339081    -0.00151295
      2      1      Na         -0.00069864    -0.00092769    -0.00062121
      3      1      Na          0.00008152     0.00209441     0.00438162
      4      1      Na         -0.00338011    -0.00230140    -0.00289479
      5      1      Na         -0.00087953     0.00187007     0.00120835
      6      1      Na         -0.00200843     0.00177465     0.00122415
      7      1      Na          0.00331037     0.00121006    -0.00375488
      8      1      Na         -0.00062309    -0.00408208     0.00123265
      9      1      Na         -0.00434157    -0.00491485     0.00436794
     10      1      Na         -0.00218571    -0.00338723     0.00081877
     11      1      Na         -0.00013006    -0.00136430     0.00200209
     12      1      Na         -0.00244672    -0.00117023     0.00246993
     13      1      Na          0.00355795    -0.00006542    -0.00343726
     14      1      Na          0.00225182    -0.00303073    -0.00481861
     15      1      Na         -0.00237264    -0.00123536     0.00289236
     16      1      Na         -0.00248058    -0.00155818    -0.00003200
     17      1      Na         -0.00241042    -0.00121508     0.00367589
     18      1      Na         -0.00141470    -0.00050945    -0.00035299
     19      1      Na         -0.00111598     0.00272193    -0.00228824
     20      1      Na          0.00147862    -0.00419478    -0.00075614
     21      1      Na         -0.00180736     0.00385553    -0.00388946
     22      1      Na         -0.00457868     0.00317090    -0.00098280
     23      1      Na          0.00142028     0.00237755     0.00018682
     24      1      Na         -0.00039169    -0.00321359     0.00185948
     25      1      Na         -0.00473404    -0.00348622     0.00173695
     26      1      Na          0.00095338     0.00452860     0.00227747
     27      1      Na         -0.00090146    -0.00071086    -0.00068816
     28      1      Na          0.00004077     0.00265182     0.00265248
     29      1      Na          0.00143371     0.00468279    -0.00156420
     30      1      Na         -0.00356916     0.00301853    -0.00148559
     31      1      Na         -0.00277934     0.00225948    -0.00444375
     32      1      Na          0.00184106    -0.00155122     0.00424214
     33      1      Na         -0.00347633     0.00354517     0.00341220
     34      1      Na          0.00055606     0.00351381     0.00232670
     35      1      Na         -0.00142535    -0.00269281     0.00207195
     36      1      Na         -0.00362387    -0.00445301     0.00208839
     37      1      Na          0.00158943    -0.00367515     0.00011138
     38      1      Na         -0.00050030    -0.00112626    -0.00155814
     39      1      Na          0.00295643    -0.00183683     0.00344857
     40      1      Na         -0.00124356     0.00382043     0.00150609
     41      1      Na          0.00158424     0.00157967     0.00060596
     42      1      Na          0.00018235     0.00500542     0.00047331
     43      1      Na          0.00107754    -0.00061399    -0.00008658
     44      1      Na          0.00112998     0.00119812     0.00415634
     45      1      Na          0.00081915    -0.00026344     0.00427900
     46      1      Na         -0.00225428     0.00023209     0.00376976
     47      1      Na         -0.00200108     0.00091378     0.00330685
     48      1      Na         -0.00067259     0.00094574     0.00285268
     49      1      Na         -0.00075136    -0.00248337    -0.00029902
     50      1      Na         -0.00169520     0.00006406     0.00025092
     51      1      Na         -0.00134215     0.00338227     0.00370912
     52      1      Na          0.00376779     0.00499045     0.00371034
     53      1      Na         -0.00138379     0.00584525     0.00570469
     54      1      Na          0.00262449     0.00227158     0.00100738
     55      1      Na         -0.00014147    -0.00226800     0.00119567
     56      1      Na          0.00317637     0.00372970    -0.00487984
     57      1      Na          0.00321039     0.00466801     0.00102746
     58      1      Na         -0.00068368    -0.00058982     0.00188474
     59      1      Na          0.00210501     0.00345806     0.00215037
     60      1      Na          0.00033664    -0.00078504    -0.00101617
     61      1      Na          0.00053058    -0.00290690     0.00453313
     62      1      Na         -0.00086458     0.00463868     0.00187772
     63      1      Na         -0.00263204     0.00096964    -0.00122386
     64      1      Na          0.00526214     0.00296004    -0.00351547
     65      1      Na          0.00370828    -0.00462987    -0.00207323
     66      1      Na          0.00235700     0.00264461     0.00231039
     67      1      Na          0.00241695    -0.00283130     0.00292666
     68      1      Na          0.00227000    -0.00293184     0.00003086
     69      1      Na         -0.00054946     0.00136095     0.00154783
     70      1      Na          0.00493596     0.00031490    -0.00449765
     71      1      Na         -0.00282942    -0.00446215     0.00469106
     72      1      Na          0.00426117     0.00338328     0.00032938
     73      1      Na         -0.00200152     0.00065348    -0.00200553
     74      1      Na          0.00090678     0.00100407     0.00267994
     75      1      Na          0.00282992     0.00069794     0.00007163
     76      1      Na          0.00194181     0.00042048    -0.00053719
     77      1      Na          0.00452188    -0.00158332    -0.00233904
     78      1      Na          0.00038417     0.00196816    -0.00156930
     79      1      Na          0.00006771    -0.00208278    -0.00405692
     80      1      Na          0.00154644    -0.00290094     0.00032842
     81      1      Na          0.00023620    -0.00359043    -0.00228593
     82      1      Na          0.00204463    -0.00017967     0.00411523
     83      1      Na         -0.00420101     0.00155102     0.00356958
     84      1      Na          0.00040320     0.00282896    -0.00381593
     85      1      Na          0.00469357    -0.00082811     0.00043979
     86      1      Na         -0.00178186    -0.00103357    -0.00482850
     87      1      Na          0.00450895    -0.00025356     0.00443144
     88      1      Na         -0.00388085     0.00175483    -0.00190050
     89      1      Na         -0.00125971     0.00350256    -0.00482988
     90      1      Na         -0.00268749    -0.00152971    -0.00162682
     91      1      Na          0.00189275     0.00299898    -0.00444604
     92      1      Na         -0.00133214     0.00185933     0.00229657
     93      1      Na         -0.00091327     0.00293658     0.00234874
     94      1      Na         -0.00208813    -0.00264951     0.00362854
     95      1      Na         -0.00490615     0.00163435     0.00264778
     96      1      Na          0.00041000     0.00100764    -0.00358914
     97      1      Na         -0.00289274    -0.00058492    -0.00110694
     98      1      Na          0.00026670    -0.00315959     0.00329510
     99      1      Na          0.00405135    -0.00152364     0.00353339
    100      1      Na          0.00274568     0.00336599     0.00192890
    101      1      Na         -0.00414951     0.00350018    -0.00040799
    102      1      Na          0.00450561     0.00212538    -0.00134919
    103      1      Na          0.00117160    -0.00420930    -0.00131720
    104      1      Na          0.00087804    -0.00107779     0.00314710
    105      1      Na         -0.00036351    -0.00459988     0.00325403
    106      1      Na          0.00072167    -0.00071801     0.00059872
    107      1      Na         -0.00462344     0.00344405     0.00174747
    108      1      Na         -0.00018275     0.00455672    -0.00357546
    109      1      Na          0.00503168     0.00308140    -0.00287754
    110      1      Na          0.00339279    -0.00039634     0.00359548
    111      1      Na          0.00449844    -0.00271607     0.00002683
    112      1      Na          0.00111510     0.00166466    -0.00313062
    113      1      Na         -0.00017784     0.00204968    -0.00251024
    114      1      Na          0.00034388    -0.00405299    -0.00498816
    115      1      Na         -0.00513368     0.00488990     0.00511252
    116      1      Na         -0.00320334     0.00428459    -0.00202068
    117      1      Na          0.00350613     0.00528067    -0.00093753
    118      1      Na         -0.00207430    -0.00370667     0.00147816
    119      1      Na          0.00400769    -0.00234209     0.00075674
    120      1      Na          0.00125009     0.00279771     0.00027718
    121      1      Na         -0.00001967    -0.00050408    -0.00105525
    122      1      Na          0.00429584     0.00362479    -0.00034135
    123      1      Na          0.00249362     0.00374105    -0.00202464
    124      1      Na         -0.00035742    -0.00173113     0.00216751
    125      1      Na          0.00315559     0.00121964     0.00143122
    126      1      Na          0.00349827    -0.00054177     0.00315799
    127      1      Na          0.00437779    -0.00180427    -0.00409153
    128      1      Na         -0.00009483    -0.00267273     0.00095153
 SUM OF ATOMIC FORCES           0.02716393     0.04904633     0.05130552     0.07599788

 Centre of mass motion (COM):                            x =        0.0000079788
                                                         y =        0.0000070277
                                                         z =        0.0000048556

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               26
 TIME [fs]                    =                                        13.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736027605E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      248.86               255.06
 ENERGY DRIFT PER ATOM [K]    =          0.338919020975E+01   0.947287067952E+00
 POTENTIAL ENERGY[hartree]    =         -0.603757773183E+04  -0.603757047979E+04
 KINETIC ENERGY [hartree]     =          0.204608905732E+00   0.202262442460E+00
 TEMPERATURE [K]              =                     339.162              335.272
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395606148        0.0604393852
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553201322
  Total charge density g-space grids:           0.0553201322

     1 Broy./Diag. 0.10E+00    4.7     0.01982529     -6037.5756113110 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395605296        0.0604394704
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553202174
  Total charge density g-space grids:           0.0553202174

     2 Broy./Diag. 0.10E+00    6.9     0.00006560     -6037.5591319103  1.65E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598425        0.0604401575
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209045
  Total charge density g-space grids:           0.0553209045

     3 Broy./Diag. 0.10E+00    7.7     0.00051806     -6037.5700661484 -1.09E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395597863        0.0604402137
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209607
  Total charge density g-space grids:           0.0553209607

     4 Broy./Diag. 0.10E+00    8.2     0.00009251     -6037.5752224427 -5.16E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395597089        0.0604402911
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553210381
  Total charge density g-space grids:           0.0553210381

     5 Broy./Diag. 0.10E+00    8.8     0.00019004     -6037.5772954302 -2.07E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395597554        0.0604402446
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209916
  Total charge density g-space grids:           0.0553209916

     6 Broy./Diag. 0.10E+00    9.6     0.00008342     -6037.5778126066 -5.17E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598695        0.0604401305
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553208775
  Total charge density g-space grids:           0.0553208775

     7 Broy./Diag. 0.10E+00   10.5     0.00020376     -6037.5768867432  9.26E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598618        0.0604401382
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553208852
  Total charge density g-space grids:           0.0553208852

     8 Broy./Diag. 0.10E+00   11.5     0.00001209     -6037.5772015248 -3.15E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598173        0.0604401827
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209297
  Total charge density g-space grids:           0.0553209297

     9 Broy./Diag. 0.10E+00   12.8     0.00005666     -6037.5778201127 -6.19E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598173        0.0604401827
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209297
  Total charge density g-space grids:           0.0553209297

    10 Broy./Diag. 0.10E+00   14.2     0.00000482     -6037.5780404002 -2.20E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598206        0.0604401794
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209264
  Total charge density g-space grids:           0.0553209264

    11 Broy./Diag. 0.10E+00   14.2     0.00001718     -6037.5779849986  5.54E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598238        0.0604401762
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209232
  Total charge density g-space grids:           0.0553209232

    12 Broy./Diag. 0.10E+00   14.2     0.00000885     -6037.5779067969  7.82E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598264        0.0604401736
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209206
  Total charge density g-space grids:           0.0553209206

    13 Broy./Diag. 0.10E+00   14.2     0.00000787     -6037.5778449412  6.19E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598259        0.0604401741
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209211
  Total charge density g-space grids:           0.0553209211

    14 Broy./Diag. 0.10E+00   14.2     0.00000367     -6037.5778296937  1.52E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598251        0.0604401749
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209219
  Total charge density g-space grids:           0.0553209219

    15 Broy./Diag. 0.10E+00   14.2     0.00000376     -6037.5778337623 -4.07E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598248        0.0604401752
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209222
  Total charge density g-space grids:           0.0553209222

    16 Broy./Diag. 0.10E+00   14.3     0.00000095     -6037.5778336309  1.31E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598241        0.0604401759
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209229
  Total charge density g-space grids:           0.0553209229

    17 Broy./Diag. 0.10E+00   14.2     0.00000297     -6037.5778418472 -8.22E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598241        0.0604401759
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209229
  Total charge density g-space grids:           0.0553209229

    18 Broy./Diag. 0.10E+00   14.2     0.00000014     -6037.5778408655  9.82E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598245        0.0604401755
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209225
  Total charge density g-space grids:           0.0553209225

    19 Broy./Diag. 0.10E+00   14.2     0.00000070     -6037.5778337754  7.09E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598245        0.0604401755
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209225
  Total charge density g-space grids:           0.0553209225

    20 Broy./Diag. 0.10E+00   14.2     0.00000011     -6037.5778305957  3.18E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598245        0.0604401755
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209225
  Total charge density g-space grids:           0.0553209225

    21 Broy./Diag. 0.10E+00   14.2     0.00000023     -6037.5778309368 -3.41E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598244        0.0604401756
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209226
  Total charge density g-space grids:           0.0553209226

    22 Broy./Diag. 0.10E+00   14.2     0.00000014     -6037.5778322066 -1.27E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598244        0.0604401756
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209226
  Total charge density g-space grids:           0.0553209226

    23 Broy./Diag. 0.10E+00   14.2     0.00000009     -6037.5778334620 -1.26E-06

  *** SCF run converged in    23 steps ***


  Electronic density on regular grids:      -1151.9395598244        0.0604401756
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209226
  Total charge density g-space grids:           0.0553209226

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.74301142660988
  Hartree energy:                                            3418.77549630841440
  Exchange-correlation energy:                               -901.44592365091944
  Electronic entropic energy:                                  -0.01967266078936
  Fermi energy:                                                 0.04218785274806

  Total energy:                                             -6037.57783346196993

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.997313                              0.002687
       2     Na       1          9.001659                             -0.001659
       3     Na       1          8.996935                              0.003065
       4     Na       1          9.005220                             -0.005220
       5     Na       1          8.993161                              0.006839
       6     Na       1          9.002973                             -0.002973
       7     Na       1          8.991217                              0.008783
       8     Na       1          9.004296                             -0.004296
       9     Na       1          8.998959                              0.001041
      10     Na       1          9.005180                             -0.005180
      11     Na       1          8.996524                              0.003476
      12     Na       1          9.001582                             -0.001582
      13     Na       1          9.006985                             -0.006985
      14     Na       1          8.994724                              0.005276
      15     Na       1          9.003220                             -0.003220
      16     Na       1          9.002742                             -0.002742
      17     Na       1          8.975222                              0.024778
      18     Na       1          9.007548                             -0.007548
      19     Na       1          8.996146                              0.003854
      20     Na       1          8.998944                              0.001056
      21     Na       1          8.993295                              0.006705
      22     Na       1          9.001023                             -0.001023
      23     Na       1          8.998950                              0.001050
      24     Na       1          9.000159                             -0.000159
      25     Na       1          8.999226                              0.000774
      26     Na       1          9.004886                             -0.004886
      27     Na       1          8.994768                              0.005232
      28     Na       1          8.999302                              0.000698
      29     Na       1          8.996991                              0.003009
      30     Na       1          8.999142                              0.000858
      31     Na       1          8.997422                              0.002578
      32     Na       1          8.998728                              0.001272
      33     Na       1          9.000945                             -0.000945
      34     Na       1          8.989866                              0.010134
      35     Na       1          8.998967                              0.001033
      36     Na       1          8.995400                              0.004600
      37     Na       1          9.000732                             -0.000732
      38     Na       1          9.003376                             -0.003376
      39     Na       1          9.006468                             -0.006468
      40     Na       1          8.995337                              0.004663
      41     Na       1          8.995244                              0.004756
      42     Na       1          9.005691                             -0.005691
      43     Na       1          9.004288                             -0.004288
      44     Na       1          9.002076                             -0.002076
      45     Na       1          8.996513                              0.003487
      46     Na       1          9.006837                             -0.006837
      47     Na       1          8.987115                              0.012885
      48     Na       1          9.008617                             -0.008617
      49     Na       1          8.996957                              0.003043
      50     Na       1          8.994415                              0.005585
      51     Na       1          9.007029                             -0.007029
      52     Na       1          8.998002                              0.001998
      53     Na       1          9.002660                             -0.002660
      54     Na       1          8.997220                              0.002780
      55     Na       1          8.993401                              0.006599
      56     Na       1          9.004004                             -0.004004
      57     Na       1          9.009763                             -0.009763
      58     Na       1          8.989296                              0.010704
      59     Na       1          8.999418                              0.000582
      60     Na       1          9.000313                             -0.000313
      61     Na       1          9.003006                             -0.003006
      62     Na       1          8.997661                              0.002339
      63     Na       1          9.005965                             -0.005965
      64     Na       1          8.992204                              0.007796
      65     Na       1          9.005520                             -0.005520
      66     Na       1          8.999298                              0.000702
      67     Na       1          9.002150                             -0.002150
      68     Na       1          9.002097                             -0.002097
      69     Na       1          8.997994                              0.002006
      70     Na       1          9.001905                             -0.001905
      71     Na       1          9.012108                             -0.012108
      72     Na       1          8.993478                              0.006522
      73     Na       1          9.009565                             -0.009565
      74     Na       1          9.008764                             -0.008764
      75     Na       1          8.999894                              0.000106
      76     Na       1          9.007367                             -0.007367
      77     Na       1          8.983753                              0.016247
      78     Na       1          9.005419                             -0.005419
      79     Na       1          8.999006                              0.000994
      80     Na       1          9.005044                             -0.005044
      81     Na       1          8.987674                              0.012326
      82     Na       1          8.986691                              0.013309
      83     Na       1          8.996879                              0.003121
      84     Na       1          9.002621                             -0.002621
      85     Na       1          8.995907                              0.004093
      86     Na       1          8.998609                              0.001391
      87     Na       1          8.998738                              0.001262
      88     Na       1          9.001599                             -0.001599
      89     Na       1          9.004867                             -0.004867
      90     Na       1          9.000088                             -0.000088
      91     Na       1          9.004836                             -0.004836
      92     Na       1          9.003859                             -0.003859
      93     Na       1          8.999335                              0.000665
      94     Na       1          9.001027                             -0.001027
      95     Na       1          9.002025                             -0.002025
      96     Na       1          8.992863                              0.007137
      97     Na       1          9.006688                             -0.006688
      98     Na       1          8.999560                              0.000440
      99     Na       1          8.993672                              0.006328
     100     Na       1          9.000949                             -0.000949
     101     Na       1          8.998801                              0.001199
     102     Na       1          9.002498                             -0.002498
     103     Na       1          8.996580                              0.003420
     104     Na       1          8.996834                              0.003166
     105     Na       1          9.000036                             -0.000036
     106     Na       1          9.004944                             -0.004944
     107     Na       1          9.009883                             -0.009883
     108     Na       1          9.003820                             -0.003820
     109     Na       1          8.995300                              0.004700
     110     Na       1          8.998114                              0.001886
     111     Na       1          9.010780                             -0.010780
     112     Na       1          8.995379                              0.004621
     113     Na       1          8.995079                              0.004921
     114     Na       1          9.003926                             -0.003926
     115     Na       1          8.992821                              0.007179
     116     Na       1          9.005565                             -0.005565
     117     Na       1          9.002281                             -0.002281
     118     Na       1          9.001821                             -0.001821
     119     Na       1          9.003076                             -0.003076
     120     Na       1          9.002032                             -0.002032
     121     Na       1          9.002278                             -0.002278
     122     Na       1          9.002932                             -0.002932
     123     Na       1          9.004960                             -0.004960
     124     Na       1          9.003706                             -0.003706
     125     Na       1          9.001996                             -0.001996
     126     Na       1          8.996648                              0.003352
     127     Na       1          9.006814                             -0.006814
     128     Na       1          8.996016                              0.003984
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.006                        -0.006
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.006                        -0.006
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.004                        -0.004
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.000                        -0.000
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.006                        -0.006
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.006                        -0.006
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.007                        -0.007
     24       Na     1       9.000          9.002                        -0.002
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.005                        -0.005
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.006                        -0.006
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.002                        -0.002
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.006                        -0.006
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.002                        -0.002
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          9.000                         0.000
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.001                        -0.001
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.004                        -0.004
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.002                        -0.002
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.006                        -0.006
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.001                        -0.001
     81       Na     1       9.000          9.007                        -0.007
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.006                        -0.006
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.005                        -0.005
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.005                        -0.005
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.005                        -0.005
     97       Na     1       9.000          9.002                        -0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.003                        -0.003
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.005                        -0.005
    105       Na     1       9.000          9.002                        -0.002
    106       Na     1       9.000          9.006                        -0.006
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.005                        -0.005
    115       Na     1       9.000          9.002                        -0.002
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.001                        -0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.002                        -0.002
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.457
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395598244        0.0604401756
  Core density on regular grids:             1151.9948807470       -0.0051192530
  Total charge density on r-space grids:        0.0553209226
  Total charge density g-space grids:           0.0553209226


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577833353217102


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00073630     0.00373785    -0.00132857
      2      1      Na         -0.00092100    -0.00074203    -0.00040532
      3      1      Na          0.00032289     0.00242047     0.00480837
      4      1      Na         -0.00417347    -0.00181285    -0.00326398
      5      1      Na         -0.00152894     0.00219352     0.00101472
      6      1      Na         -0.00226865     0.00203775     0.00073459
      7      1      Na          0.00319603     0.00149678    -0.00412455
      8      1      Na         -0.00002492    -0.00366675     0.00148205
      9      1      Na         -0.00379073     0.00538038     0.00477046
     10      1      Na         -0.00205074     0.00547351     0.00112994
     11      1      Na          0.00009379    -0.00197473     0.00227566
     12      1      Na         -0.00269393    -0.00095876     0.00201261
     13      1      Na          0.00338023    -0.00030885    -0.00298241
     14      1      Na          0.00258822    -0.00289859    -0.00524410
     15      1      Na         -0.00222261    -0.00187416     0.00277405
     16      1      Na         -0.00319861    -0.00187274    -0.00024661
     17      1      Na         -0.00220342    -0.00065316     0.00321251
     18      1      Na         -0.00123420    -0.00072480    -0.00057940
     19      1      Na         -0.00136205     0.00256592    -0.00211524
     20      1      Na          0.00179527    -0.00461962    -0.00103108
     21      1      Na         -0.00206617     0.00365328     0.00530528
     22      1      Na         -0.00415166     0.00300533    -0.00074226
     23      1      Na          0.00088107     0.00222282     0.00043303
     24      1      Na          0.00055219    -0.00309805     0.00169930
     25      1      Na         -0.00434424    -0.00378089     0.00200244
     26      1      Na          0.00039054     0.00409532     0.00174745
     27      1      Na         -0.00114295    -0.00017507    -0.00091335
     28      1      Na         -0.00017147     0.00249877     0.00247995
     29      1      Na          0.00210084     0.00462966    -0.00182575
     30      1      Na         -0.00313229     0.00287804    -0.00127066
     31      1      Na         -0.00263682     0.00177288     0.00496219
     32      1      Na          0.00211629    -0.00177859     0.00387104
     33      1      Na         -0.00425810     0.00311427     0.00307780
     34      1      Na          0.00032765     0.00386228     0.00265840
     35      1      Na         -0.00207947    -0.00309793     0.00234544
     36      1      Na         -0.00310016    -0.00396794     0.00186732
     37      1      Na          0.00225841    -0.00404392     0.00037800
     38      1      Na         -0.00027604    -0.00177480    -0.00184845
     39      1      Na          0.00278811    -0.00163634     0.00329932
     40      1      Na         -0.00067425     0.00366488     0.00132875
     41      1      Na          0.00139435     0.00139669     0.00119721
     42      1      Na          0.00043001    -0.00409390     0.00071100
     43      1      Na          0.00132904    -0.00038932     0.00014459
     44      1      Na          0.00092274     0.00146210     0.00405970
     45      1      Na          0.00145137     0.00032889     0.00421056
     46      1      Na         -0.00209161     0.00049921     0.00415259
     47      1      Na         -0.00232687     0.00071156     0.00408579
     48      1      Na         -0.00091024     0.00038699     0.00273035
     49      1      Na         -0.00018901    -0.00230110    -0.00007667
     50      1      Na         -0.00193695     0.00034276     0.00003464
     51      1      Na         -0.00158604     0.00324664     0.00358225
     52      1      Na          0.00331792     0.00536925     0.00330016
     53      1      Na         -0.00161439     0.00486566     0.00514248
     54      1      Na          0.00247653     0.00211430     0.00080678
     55      1      Na          0.00043239    -0.00212496     0.00182092
     56      1      Na          0.00353628     0.00416050    -0.00482576
     57      1      Na          0.00277695     0.00454113     0.00129632
     58      1      Na         -0.00168954     0.00007366     0.00143117
     59      1      Na          0.00193928     0.00330551     0.00163799
     60      1      Na          0.00011832    -0.00055307    -0.00081449
     61      1      Na          0.00077680    -0.00315296     0.00415510
     62      1      Na         -0.00111884    -0.00452966     0.00170753
     63      1      Na         -0.00246914     0.00078489    -0.00101405
     64      1      Na          0.00486587     0.00325833    -0.00378353
     65      1      Na          0.00415025    -0.00510926    -0.00157886
     66      1      Na          0.00220356     0.00291927     0.00183838
     67      1      Na          0.00272580    -0.00314905     0.00248484
     68      1      Na          0.00184636    -0.00320749    -0.00057250
     69      1      Na         -0.00078563     0.00117557     0.00137739
     70      1      Na          0.00440344     0.00005748    -0.00357784
     71      1      Na         -0.00319445    -0.00482283     0.00387017
     72      1      Na          0.00419964     0.00373430     0.00061134
     73      1      Na         -0.00230055     0.00029319    -0.00231852
     74      1      Na          0.00118933     0.00050144     0.00298393
     75      1      Na          0.00317632     0.00097084     0.00033170
     76      1      Na          0.00227212     0.00109757    -0.00032083
     77      1      Na          0.00497937    -0.00103693    -0.00306247
     78      1      Na          0.00063438     0.00179529    -0.00104779
     79      1      Na         -0.00015552    -0.00188072    -0.00363038
     80      1      Na          0.00136567     0.00582720     0.00062935
     81      1      Na          0.00052414    -0.00401693    -0.00304968
     82      1      Na          0.00320126    -0.00087863    -0.00534116
     83      1      Na         -0.00408172     0.00223358     0.00342720
     84      1      Na          0.00067336     0.00240978    -0.00413793
     85      1      Na         -0.00434203    -0.00059387     0.00069965
     86      1      Na         -0.00157393    -0.00129829     0.00427353
     87      1      Na          0.00440973    -0.00089323     0.00432269
     88      1      Na         -0.00424955     0.00206154    -0.00217270
     89      1      Na         -0.00190156     0.00301265    -0.00436773
     90      1      Na         -0.00254641    -0.00179120    -0.00142859
     91      1      Na          0.00216743     0.00279979    -0.00400914
     92      1      Na         -0.00156441     0.00171263     0.00216851
     93      1      Na         -0.00069584     0.00284819     0.00304410
     94      1      Na         -0.00190918    -0.00298158     0.00404104
     95      1      Na         -0.00443780     0.00143582     0.00212479
     96      1      Na          0.00021418     0.00082573    -0.00347993
     97      1      Na         -0.00319078    -0.00084725    -0.00056714
     98      1      Na          0.00005687    -0.00349396     0.00366944
     99      1      Na          0.00393130    -0.00179695     0.00339348
    100      1      Na          0.00263237     0.00371499     0.00175722
    101      1      Na         -0.00372190     0.00379125    -0.00015995
    102      1      Na          0.00413659     0.00237156    -0.00112428
    103      1      Na          0.00096872    -0.00377209    -0.00107613
    104      1      Na          0.00068207    -0.00085725     0.00302696
    105      1      Na         -0.00139219     0.00480480     0.00313112
    106      1      Na          0.00132048    -0.00092700     0.00007124
    107      1      Na          0.00525046     0.00422908     0.00123270
    108      1      Na          0.00047152     0.00411607    -0.00340527
    109      1      Na          0.00495227     0.00293850    -0.00317894
    110      1      Na          0.00290974    -0.00013798     0.00313021
    111      1      Na          0.00406002    -0.00219870     0.00028606
    112      1      Na          0.00058859     0.00116387    -0.00338003
    113      1      Na          0.00078136     0.00239566    -0.00232129
    114      1      Na          0.00009890    -0.00396512    -0.00539456
    115      1      Na         -0.00407976     0.00440887    -0.00462788
    116      1      Na         -0.00351243     0.00419724    -0.00149438
    117      1      Na          0.00340492     0.00569696    -0.00070003
    118      1      Na         -0.00236689    -0.00407738     0.00130190
    119      1      Na          0.00394266    -0.00263187     0.00140197
    120      1      Na          0.00071940     0.00310682     0.00007996
    121      1      Na         -0.00026099    -0.00028015    -0.00129098
    122      1      Na          0.00423909     0.00398886    -0.00060382
    123      1      Na          0.00232889     0.00408577    -0.00185956
    124      1      Na         -0.00059698    -0.00239411     0.00251345
    125      1      Na          0.00349335     0.00102947     0.00172316
    126      1      Na          0.00303836    -0.00028387     0.00267690
    127      1      Na          0.00470650    -0.00127870    -0.00363114
    128      1      Na         -0.00030182    -0.00250307     0.00075674
 SUM OF ATOMIC FORCES           0.02607198     0.06559236     0.05891122     0.09193823

 Centre of mass motion (COM):                            x =        0.0000081612
                                                         y =        0.0000073195
                                                         z =        0.0000051172

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               27
 TIME [fs]                    =                                        13.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736028417E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      290.27               256.36
 ENERGY DRIFT PER ATOM [K]    =          0.336918158884E+01   0.103698686502E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757783335E+04  -0.603757075215E+04
 KINETIC ENERGY [hartree]     =          0.208795552020E+00   0.202504409481E+00
 TEMPERATURE [K]              =                     346.102              335.673
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396567774        0.0603432226
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552242082
  Total charge density g-space grids:           0.0552242082

     1 Broy./Diag. 0.10E+00    4.7     0.01941319     -6037.5752260242 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396566762        0.0603433238
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552243094
  Total charge density g-space grids:           0.0552243094

     2 Broy./Diag. 0.10E+00    6.8     0.00006943     -6037.5668359743  8.39E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558625        0.0603441375
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251231
  Total charge density g-space grids:           0.0552251231

     3 Broy./Diag. 0.10E+00    7.7     0.00051236     -6037.5727059581 -5.87E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396557888        0.0603442112
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251968
  Total charge density g-space grids:           0.0552251968

     4 Broy./Diag. 0.10E+00    8.1     0.00011264     -6037.5756146180 -2.91E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396556830        0.0603443170
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552253026
  Total charge density g-space grids:           0.0552253026

     5 Broy./Diag. 0.10E+00    8.7     0.00022805     -6037.5768978625 -1.28E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396557315        0.0603442685
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552252541
  Total charge density g-space grids:           0.0552252541

     6 Broy./Diag. 0.10E+00    9.5     0.00007872     -6037.5773951938 -4.97E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558470        0.0603441530
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251386
  Total charge density g-space grids:           0.0552251386

     7 Broy./Diag. 0.10E+00   10.4     0.00018101     -6037.5772068174  1.88E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558415        0.0603441585
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251441
  Total charge density g-space grids:           0.0552251441

     8 Broy./Diag. 0.10E+00   11.5     0.00001144     -6037.5776169563 -4.10E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558088        0.0603441912
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251768
  Total charge density g-space grids:           0.0552251768

     9 Broy./Diag. 0.10E+00   12.8     0.00005105     -6037.5779322559 -3.15E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558082        0.0603441918
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251774
  Total charge density g-space grids:           0.0552251774

    10 Broy./Diag. 0.10E+00   14.2     0.00000467     -6037.5780891941 -1.57E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558080        0.0603441920
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251776
  Total charge density g-space grids:           0.0552251776

    11 Broy./Diag. 0.10E+00   14.2     0.00002014     -6037.5780631314  2.61E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558098        0.0603441902
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251758
  Total charge density g-space grids:           0.0552251758

    12 Broy./Diag. 0.10E+00   14.2     0.00000818     -6037.5780248986  3.82E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558115        0.0603441885
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251741
  Total charge density g-space grids:           0.0552251741

    13 Broy./Diag. 0.10E+00   14.3     0.00000717     -6037.5779919667  3.29E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558118        0.0603441882
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251738
  Total charge density g-space grids:           0.0552251738

    14 Broy./Diag. 0.10E+00   14.2     0.00000433     -6037.5779797418  1.22E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558119        0.0603441881
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251737
  Total charge density g-space grids:           0.0552251737

    15 Broy./Diag. 0.10E+00   14.2     0.00000394     -6037.5779761170  3.62E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558116        0.0603441884
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251740
  Total charge density g-space grids:           0.0552251740

    16 Broy./Diag. 0.10E+00   14.3     0.00000109     -6037.5779722605  3.86E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558108        0.0603441892
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251749
  Total charge density g-space grids:           0.0552251749

    17 Broy./Diag. 0.10E+00   14.2     0.00000297     -6037.5779748729 -2.61E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558108        0.0603441892
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251748
  Total charge density g-space grids:           0.0552251748

    18 Broy./Diag. 0.10E+00   14.2     0.00000014     -6037.5779727294  2.14E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558110        0.0603441890
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251746
  Total charge density g-space grids:           0.0552251746

    19 Broy./Diag. 0.10E+00   14.2     0.00000073     -6037.5779688055  3.92E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558110        0.0603441890
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251746
  Total charge density g-space grids:           0.0552251746

    20 Broy./Diag. 0.10E+00   14.2     0.00000009     -6037.5779665236  2.28E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9396558110        0.0603441890
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251746
  Total charge density g-space grids:           0.0552251746

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.74565762878046
  Hartree energy:                                            3418.77360718952195
  Exchange-correlation energy:                               -901.44686478508743
  Electronic entropic energy:                                  -0.01962167010816
  Fermi energy:                                                 0.04217519503164

  Total energy:                                             -6037.57796652355592

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.997146                              0.002854
       2     Na       1          9.001558                             -0.001558
       3     Na       1          8.996918                              0.003082
       4     Na       1          9.005956                             -0.005956
       5     Na       1          8.993198                              0.006802
       6     Na       1          9.002599                             -0.002599
       7     Na       1          8.990802                              0.009198
       8     Na       1          9.004566                             -0.004566
       9     Na       1          8.999997                              0.000003
      10     Na       1          9.007304                             -0.007304
      11     Na       1          8.996525                              0.003475
      12     Na       1          9.001324                             -0.001324
      13     Na       1          9.007014                             -0.007014
      14     Na       1          8.996539                              0.003461
      15     Na       1          9.004531                             -0.004531
      16     Na       1          8.990854                              0.009146
      17     Na       1          8.975130                              0.024870
      18     Na       1          9.007801                             -0.007801
      19     Na       1          8.997577                              0.002423
      20     Na       1          8.998709                              0.001291
      21     Na       1          8.993161                              0.006839
      22     Na       1          9.000660                             -0.000660
      23     Na       1          8.999633                              0.000367
      24     Na       1          8.997602                              0.002398
      25     Na       1          9.000996                             -0.000996
      26     Na       1          9.004822                             -0.004822
      27     Na       1          8.994338                              0.005662
      28     Na       1          8.999027                              0.000973
      29     Na       1          8.996483                              0.003517
      30     Na       1          8.999334                              0.000666
      31     Na       1          8.997237                              0.002763
      32     Na       1          8.998805                              0.001195
      33     Na       1          9.001270                             -0.001270
      34     Na       1          8.989283                              0.010717
      35     Na       1          8.998913                              0.001087
      36     Na       1          8.995415                              0.004585
      37     Na       1          9.000469                             -0.000469
      38     Na       1          9.002842                             -0.002842
      39     Na       1          9.006896                             -0.006896
      40     Na       1          8.995706                              0.004294
      41     Na       1          8.995814                              0.004186
      42     Na       1          9.005440                             -0.005440
      43     Na       1          9.004349                             -0.004349
      44     Na       1          9.002098                             -0.002098
      45     Na       1          8.996443                              0.003557
      46     Na       1          9.007024                             -0.007024
      47     Na       1          8.987528                              0.012472
      48     Na       1          9.006081                             -0.006081
      49     Na       1          9.003395                             -0.003395
      50     Na       1          8.996110                              0.003890
      51     Na       1          9.007260                             -0.007260
      52     Na       1          8.997470                              0.002530
      53     Na       1          9.003286                             -0.003286
      54     Na       1          8.998752                              0.001248
      55     Na       1          8.999043                              0.000957
      56     Na       1          8.991954                              0.008046
      57     Na       1          9.010880                             -0.010880
      58     Na       1          8.988858                              0.011142
      59     Na       1          8.999389                              0.000611
      60     Na       1          9.000219                             -0.000219
      61     Na       1          9.002919                             -0.002919
      62     Na       1          8.997666                              0.002334
      63     Na       1          9.007121                             -0.007121
      64     Na       1          8.991569                              0.008431
      65     Na       1          9.005757                             -0.005757
      66     Na       1          8.999311                              0.000689
      67     Na       1          9.002485                             -0.002485
      68     Na       1          9.001950                             -0.001950
      69     Na       1          8.998049                              0.001951
      70     Na       1          9.002213                             -0.002213
      71     Na       1          9.012550                             -0.012550
      72     Na       1          8.993031                              0.006969
      73     Na       1          9.009909                             -0.009909
      74     Na       1          9.009800                             -0.009800
      75     Na       1          8.999657                              0.000343
      76     Na       1          9.008460                             -0.008460
      77     Na       1          8.983259                              0.016741
      78     Na       1          9.005528                             -0.005528
      79     Na       1          8.999091                              0.000909
      80     Na       1          9.005427                             -0.005427
      81     Na       1          8.988733                              0.011267
      82     Na       1          8.992465                              0.007535
      83     Na       1          8.998300                              0.001700
      84     Na       1          9.003831                             -0.003831
      85     Na       1          8.995439                              0.004561
      86     Na       1          8.998552                              0.001448
      87     Na       1          8.999449                              0.000551
      88     Na       1          9.002377                             -0.002377
      89     Na       1          9.007851                             -0.007851
      90     Na       1          9.000855                             -0.000855
      91     Na       1          9.004601                             -0.004601
      92     Na       1          9.004069                             -0.004069
      93     Na       1          8.999248                              0.000752
      94     Na       1          9.000967                             -0.000967
      95     Na       1          9.003398                             -0.003398
      96     Na       1          8.993488                              0.006512
      97     Na       1          9.007035                             -0.007035
      98     Na       1          8.999445                              0.000555
      99     Na       1          8.993280                              0.006720
     100     Na       1          9.000999                             -0.000999
     101     Na       1          8.998330                              0.001670
     102     Na       1          9.002554                             -0.002554
     103     Na       1          8.996407                              0.003593
     104     Na       1          8.996487                              0.003513
     105     Na       1          9.000713                             -0.000713
     106     Na       1          9.005509                             -0.005509
     107     Na       1          9.010266                             -0.010266
     108     Na       1          9.005177                             -0.005177
     109     Na       1          8.995148                              0.004852
     110     Na       1          8.997820                              0.002180
     111     Na       1          9.011012                             -0.011012
     112     Na       1          8.995292                              0.004708
     113     Na       1          8.992799                              0.007201
     114     Na       1          9.010119                             -0.010119
     115     Na       1          8.980847                              0.019153
     116     Na       1          9.006757                             -0.006757
     117     Na       1          9.002086                             -0.002086
     118     Na       1          9.001947                             -0.001947
     119     Na       1          9.003517                             -0.003517
     120     Na       1          9.003070                             -0.003070
     121     Na       1          8.990291                              0.009709
     122     Na       1          9.004021                             -0.004021
     123     Na       1          9.002681                             -0.002681
     124     Na       1          9.003695                             -0.003695
     125     Na       1          9.002523                             -0.002523
     126     Na       1          8.996444                              0.003556
     127     Na       1          9.007080                             -0.007080
     128     Na       1          8.996940                              0.003060
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.005                        -0.005
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.006                        -0.006
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.006                        -0.006
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.005                        -0.005
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.000                        -0.000
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.006                        -0.006
     15       Na     1       9.000          9.004                        -0.004
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.006                        -0.006
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.007                        -0.007
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.003                        -0.003
     30       Na     1       9.000          9.005                        -0.005
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.006                        -0.006
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.002                        -0.002
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.006                        -0.006
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.002                        -0.002
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.002                        -0.002
     57       Na     1       9.000          9.000                         0.000
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.001                        -0.001
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.004                        -0.004
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.002                        -0.002
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.006                        -0.006
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.000                        -0.000
     81       Na     1       9.000          9.007                        -0.007
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.006                        -0.006
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.005                        -0.005
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.005                        -0.005
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.005                        -0.005
     97       Na     1       9.000          9.002                        -0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.005                        -0.005
    105       Na     1       9.000          9.002                        -0.002
    106       Na     1       9.000          9.006                        -0.006
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.004                        -0.004
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.005                        -0.005
    115       Na     1       9.000          9.002                        -0.002
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.001                        -0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.001                        -0.001
    122       Na     1       9.000          9.003                        -0.003
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.457
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396558110        0.0603441890
  Core density on regular grids:             1151.9948809856       -0.0051190144
  Total charge density on r-space grids:        0.0552251746
  Total charge density g-space grids:           0.0552251746


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577968122813218


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00138771     0.00407334    -0.00113618
      2      1      Na         -0.00115581    -0.00050928    -0.00020628
      3      1      Na          0.00057239     0.00272605    -0.00441223
      4      1      Na          0.00488647    -0.00127323    -0.00362396
      5      1      Na         -0.00222824     0.00254551     0.00080922
      6      1      Na         -0.00254208     0.00233252     0.00023607
      7      1      Na          0.00305488     0.00178389    -0.00451481
      8      1      Na          0.00056625    -0.00324901     0.00172224
      9      1      Na         -0.00328043     0.00494398     0.00508723
     10      1      Na         -0.00183548     0.00464235     0.00132376
     11      1      Na          0.00031518    -0.00158226     0.00257600
     12      1      Na         -0.00293242    -0.00074578     0.00154826
     13      1      Na          0.00319441    -0.00054541    -0.00254675
     14      1      Na          0.00286556    -0.00273712     0.00434823
     15      1      Na         -0.00204070    -0.00249266     0.00270083
     16      1      Na         -0.00441167    -0.00264978    -0.00047705
     17      1      Na         -0.00196271    -0.00010439     0.00274494
     18      1      Na         -0.00106199    -0.00092967    -0.00078581
     19      1      Na         -0.00162358     0.00239494    -0.00193530
     20      1      Na          0.00206722     0.00477175    -0.00127055
     21      1      Na         -0.00231732     0.00342827     0.00448356
     22      1      Na         -0.00374404     0.00286366    -0.00052909
     23      1      Na          0.00036753     0.00207404     0.00069224
     24      1      Na          0.00150001    -0.00301199     0.00154331
     25      1      Na         -0.00396033    -0.00409039     0.00226500
     26      1      Na         -0.00019478     0.00369371     0.00121623
     27      1      Na         -0.00136592     0.00040089    -0.00113560
     28      1      Na         -0.00040807     0.00235239     0.00232524
     29      1      Na          0.00168328     0.00459204    -0.00209027
     30      1      Na         -0.00268971     0.00272865    -0.00105238
     31      1      Na         -0.00243639     0.00121496     0.00454479
     32      1      Na          0.00237910    -0.00199394     0.00349061
     33      1      Na          0.00500681     0.00259594     0.00257516
     34      1      Na          0.00010019     0.00426766     0.00300549
     35      1      Na         -0.00283605    -0.00347443     0.00267728
     36      1      Na         -0.00259868    -0.00349015     0.00166192
     37      1      Na          0.00194292    -0.00445030     0.00064286
     38      1      Na         -0.00002705    -0.00243237    -0.00214846
     39      1      Na          0.00262363    -0.00145007     0.00316854
     40      1      Na         -0.00011883     0.00353316     0.00114293
     41      1      Na          0.00121585     0.00124295     0.00176929
     42      1      Na          0.00068923    -0.00372584     0.00097519
     43      1      Na          0.00158346    -0.00017616     0.00038842
     44      1      Na          0.00069967     0.00172493     0.00396374
     45      1      Na          0.00207253     0.00093627     0.00414364
     46      1      Na         -0.00187649     0.00074354    -0.00500539
     47      1      Na         -0.00266517     0.00052504     0.00495781
     48      1      Na         -0.00116605    -0.00016944     0.00261361
     49      1      Na          0.00037327    -0.00213223     0.00014931
     50      1      Na         -0.00218505     0.00059703    -0.00019356
     51      1      Na         -0.00183332     0.00310379     0.00344762
     52      1      Na          0.00287406    -0.00445000     0.00286762
     53      1      Na         -0.00184238     0.00398101     0.00464722
     54      1      Na          0.00232650     0.00196177     0.00061841
     55      1      Na          0.00101539    -0.00198770     0.00132263
     56      1      Na          0.00441074     0.00512074    -0.00475410
     57      1      Na          0.00231617     0.00439809     0.00153853
     58      1      Na         -0.00229557     0.00031313     0.00094480
     59      1      Na          0.00176739     0.00316148     0.00112404
     60      1      Na         -0.00007816    -0.00031643    -0.00060169
     61      1      Na          0.00103246    -0.00339276     0.00378810
     62      1      Na         -0.00136431    -0.00412115     0.00152509
     63      1      Na         -0.00229689     0.00058521    -0.00079591
     64      1      Na          0.00446227     0.00353116    -0.00409146
     65      1      Na          0.00458782     0.00491317    -0.00103838
     66      1      Na          0.00204891     0.00320708     0.00134650
     67      1      Na          0.00304550    -0.00347373     0.00205200
     68      1      Na          0.00140508    -0.00349807    -0.00116737
     69      1      Na         -0.00100609     0.00097627     0.00120491
     70      1      Na          0.00394019    -0.00019097    -0.00270195
     71      1      Na         -0.00345325     0.00493553     0.00302647
     72      1      Na          0.00413847     0.00409906     0.00089454
     73      1      Na         -0.00261774     0.00093002    -0.00264271
     74      1      Na          0.00147353    -0.00003800     0.00330221
     75      1      Na          0.00355661     0.00126375     0.00058630
     76      1      Na          0.00267664     0.00180088    -0.00012024
     77      1      Na         -0.00449988    -0.00044690    -0.00376850
     78      1      Na          0.00087330     0.00162317    -0.00051052
     79      1      Na         -0.00037980    -0.00167053    -0.00321264
     80      1      Na          0.00113186     0.00502930     0.00088294
     81      1      Na          0.00080811    -0.00452118    -0.00388050
     82      1      Na          0.00389444    -0.00113783    -0.00505751
     83      1      Na         -0.00394552     0.00175475     0.00328380
     84      1      Na          0.00094635     0.00199712    -0.00448418
     85      1      Na         -0.00392279    -0.00034154     0.00092633
     86      1      Na         -0.00138304    -0.00153490     0.00388841
     87      1      Na          0.00427784    -0.00151117     0.00421635
     88      1      Na         -0.00465917     0.00239387    -0.00243175
     89      1      Na         -0.00152027     0.00250831    -0.00398723
     90      1      Na         -0.00238336    -0.00203472    -0.00124374
     91      1      Na          0.00240343     0.00263400    -0.00355859
     92      1      Na         -0.00182254     0.00153361     0.00200951
     93      1      Na         -0.00046758     0.00276250     0.00377416
     94      1      Na         -0.00170977    -0.00328971    -0.00538031
     95      1      Na         -0.00403734     0.00119151     0.00167606
     96      1      Na          0.00003361     0.00056655    -0.00330636
     97      1      Na         -0.00349803    -0.00113492    -0.00002714
     98      1      Na         -0.00017382    -0.00385109     0.00406066
     99      1      Na          0.00382044    -0.00206106     0.00325253
    100      1      Na          0.00252415     0.00408146     0.00159188
    101      1      Na         -0.00331372     0.00408626     0.00010040
    102      1      Na          0.00376422     0.00261911    -0.00089020
    103      1      Na          0.00076957    -0.00337813    -0.00081304
    104      1      Na          0.00050786    -0.00061073     0.00289716
    105      1      Na         -0.00235898     0.00445852     0.00295185
    106      1      Na          0.00089876    -0.00114529    -0.00047949
    107      1      Na          0.00487215    -0.00521731     0.00067777
    108      1      Na          0.00106101     0.00372638    -0.00326781
    109      1      Na          0.00488080     0.00280330    -0.00350090
    110      1      Na          0.00247098     0.00010159     0.00269786
    111      1      Na          0.00364047    -0.00171272     0.00052776
    112      1      Na          0.00008661     0.00064927    -0.00364549
    113      1      Na          0.00177987     0.00272860    -0.00218644
    114      1      Na         -0.00012051    -0.00380343     0.00393554
    115      1      Na         -0.00322849     0.00353014    -0.00327548
    116      1      Na         -0.00382395     0.00411665    -0.00095537
    117      1      Na          0.00322582    -0.00362672    -0.00047674
    118      1      Na         -0.00267522    -0.00445273     0.00111689
    119      1      Na          0.00387488    -0.00292757     0.00100128
    120      1      Na          0.00017450     0.00342885    -0.00011157
    121      1      Na         -0.00046001     0.00037729    -0.00197142
    122      1      Na          0.00417517     0.00434878    -0.00087290
    123      1      Na          0.00217891     0.00442964    -0.00170040
    124      1      Na         -0.00084007    -0.00309498     0.00286402
    125      1      Na          0.00382897     0.00083937     0.00202055
    126      1      Na          0.00259442    -0.00002823     0.00220527
    127      1      Na          0.00503949    -0.00070559    -0.00317037
    128      1      Na         -0.00056355    -0.00236500     0.00060017
 SUM OF ATOMIC FORCES           0.03174774     0.06284279     0.04574500     0.08396273

 Centre of mass motion (COM):                            x =        0.0000082543
                                                         y =        0.0000075503
                                                         z =        0.0000053072

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               28
 TIME [fs]                    =                                        14.000000
 CONSERVED QUANTITY [hartree] =                              -0.603736023737E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      247.43               256.04
 ENERGY DRIFT PER ATOM [K]    =          0.348463057771E+01   0.112440271190E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757796812E+04  -0.603757100986E+04
 KINETIC ENERGY [hartree]     =          0.208043587314E+00   0.202702237260E+00
 TEMPERATURE [K]              =                     344.855              336.001
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397667888        0.0602332112
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551091195
  Total charge density g-space grids:           0.0551091195

     1 Broy./Diag. 0.10E+00    4.7     0.01974609     -6037.5746941072 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397666708        0.0602333292
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551092375
  Total charge density g-space grids:           0.0551092375

     2 Broy./Diag. 0.10E+00    6.8     0.00006591     -6037.5769291756 -2.24E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656395        0.0602343605
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102687
  Total charge density g-space grids:           0.0551102687

     3 Broy./Diag. 0.10E+00    7.7     0.00054036     -6037.5760429812  8.86E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397655857        0.0602344143
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551103226
  Total charge density g-space grids:           0.0551103226

     4 Broy./Diag. 0.10E+00    8.1     0.00011099     -6037.5760073429  3.56E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397654961        0.0602345039
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551104122
  Total charge density g-space grids:           0.0551104122

     5 Broy./Diag. 0.10E+00    8.7     0.00028543     -6037.5762444530 -2.37E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397655552        0.0602344448
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551103530
  Total charge density g-space grids:           0.0551103530

     6 Broy./Diag. 0.10E+00    9.5     0.00012833     -6037.5768131249 -5.69E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656432        0.0602343568
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102650
  Total charge density g-space grids:           0.0551102650

     7 Broy./Diag. 0.10E+00   10.4     0.00018664     -6037.5775183477 -7.05E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656411        0.0602343589
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102671
  Total charge density g-space grids:           0.0551102671

     8 Broy./Diag. 0.10E+00   11.5     0.00002100     -6037.5780010951 -4.83E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656287        0.0602343713
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102796
  Total charge density g-space grids:           0.0551102796

     9 Broy./Diag. 0.10E+00   12.8     0.00006876     -6037.5780235134 -2.24E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656274        0.0602343726
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102809
  Total charge density g-space grids:           0.0551102809

    10 Broy./Diag. 0.10E+00   14.2     0.00000632     -6037.5781349811 -1.11E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656224        0.0602343776
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102859
  Total charge density g-space grids:           0.0551102859

    11 Broy./Diag. 0.10E+00   14.2     0.00002677     -6037.5781251733  9.81E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656226        0.0602343774
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102857
  Total charge density g-space grids:           0.0551102857

    12 Broy./Diag. 0.10E+00   14.2     0.00000735     -6037.5781219628  3.21E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656232        0.0602343768
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102851
  Total charge density g-space grids:           0.0551102851

    13 Broy./Diag. 0.10E+00   14.3     0.00000790     -6037.5781157285  6.23E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656246        0.0602343754
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102836
  Total charge density g-space grids:           0.0551102836

    14 Broy./Diag. 0.10E+00   14.2     0.00000568     -6037.5781075570  8.17E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656256        0.0602343744
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102827
  Total charge density g-space grids:           0.0551102827

    15 Broy./Diag. 0.10E+00   14.2     0.00000441     -6037.5780971230  1.04E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656252        0.0602343748
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102830
  Total charge density g-space grids:           0.0551102830

    16 Broy./Diag. 0.10E+00   14.3     0.00000133     -6037.5780872494  9.87E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656243        0.0602343757
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102839
  Total charge density g-space grids:           0.0551102839

    17 Broy./Diag. 0.10E+00   14.2     0.00000276     -6037.5780801730  7.08E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656243        0.0602343757
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102840
  Total charge density g-space grids:           0.0551102840

    18 Broy./Diag. 0.10E+00   14.2     0.00000019     -6037.5780751069  5.07E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656243        0.0602343757
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102839
  Total charge density g-space grids:           0.0551102839

    19 Broy./Diag. 0.10E+00   14.2     0.00000089     -6037.5780752574 -1.51E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656243        0.0602343757
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102839
  Total charge density g-space grids:           0.0551102839

    20 Broy./Diag. 0.10E+00   14.2     0.00000009     -6037.5780745620  6.95E-07

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9397656243        0.0602343757
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102839
  Total charge density g-space grids:           0.0551102839

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.74866307353386
  Hartree energy:                                            3418.77146831889877
  Exchange-correlation energy:                               -901.44790456186888
  Electronic entropic energy:                                  -0.01955650477345
  Fermi energy:                                                 0.04215788117058

  Total energy:                                             -6037.57807456197770

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.996733                              0.003267
       2     Na       1          9.002454                             -0.002454
       3     Na       1          8.998162                              0.001838
       4     Na       1          9.013425                             -0.013425
       5     Na       1          8.980921                              0.019079
       6     Na       1          9.007555                             -0.007555
       7     Na       1          8.992437                              0.007563
       8     Na       1          9.004480                             -0.004480
       9     Na       1          9.000304                             -0.000304
      10     Na       1          9.007245                             -0.007245
      11     Na       1          8.997070                              0.002930
      12     Na       1          9.002446                             -0.002446
      13     Na       1          9.004501                             -0.004501
      14     Na       1          8.996587                              0.003413
      15     Na       1          9.004641                             -0.004641
      16     Na       1          8.990206                              0.009794
      17     Na       1          8.974444                              0.025556
      18     Na       1          9.008848                             -0.008848
      19     Na       1          8.997308                              0.002692
      20     Na       1          8.998653                              0.001347
      21     Na       1          8.993554                              0.006446
      22     Na       1          9.000793                             -0.000793
      23     Na       1          8.999177                              0.000823
      24     Na       1          8.999008                              0.000992
      25     Na       1          9.001090                             -0.001090
      26     Na       1          9.007203                             -0.007203
      27     Na       1          8.993831                              0.006169
      28     Na       1          9.001068                             -0.001068
      29     Na       1          8.996203                              0.003797
      30     Na       1          9.000219                             -0.000219
      31     Na       1          8.997279                              0.002721
      32     Na       1          8.999350                              0.000650
      33     Na       1          9.005522                             -0.005522
      34     Na       1          8.993720                              0.006280
      35     Na       1          8.987167                              0.012833
      36     Na       1          9.001856                             -0.001856
      37     Na       1          8.998862                              0.001138
      38     Na       1          9.003629                             -0.003629
      39     Na       1          9.006462                             -0.006462
      40     Na       1          8.995663                              0.004337
      41     Na       1          8.995001                              0.004999
      42     Na       1          9.006206                             -0.006206
      43     Na       1          9.004018                             -0.004018
      44     Na       1          9.003751                             -0.003751
      45     Na       1          8.985042                              0.014958
      46     Na       1          9.007842                             -0.007842
      47     Na       1          8.989542                              0.010458
      48     Na       1          9.006186                             -0.006186
      49     Na       1          9.005258                             -0.005258
      50     Na       1          8.996984                              0.003016
      51     Na       1          9.007636                             -0.007636
      52     Na       1          8.997532                              0.002468
      53     Na       1          9.003175                             -0.003175
      54     Na       1          8.999318                              0.000682
      55     Na       1          8.999256                              0.000744
      56     Na       1          8.997898                              0.002102
      57     Na       1          8.999393                              0.000607
      58     Na       1          8.990354                              0.009646
      59     Na       1          8.999151                              0.000849
      60     Na       1          9.001333                             -0.001333
      61     Na       1          9.003607                             -0.003607
      62     Na       1          8.998345                              0.001655
      63     Na       1          9.004690                             -0.004690
      64     Na       1          8.997928                              0.002072
      65     Na       1          9.005800                             -0.005800
      66     Na       1          8.999911                              0.000089
      67     Na       1          8.999451                              0.000549
      68     Na       1          9.003309                             -0.003309
      69     Na       1          8.997912                              0.002088
      70     Na       1          9.002209                             -0.002209
      71     Na       1          9.015102                             -0.015102
      72     Na       1          8.992082                              0.007918
      73     Na       1          9.012657                             -0.012657
      74     Na       1          9.011056                             -0.011056
      75     Na       1          8.987954                              0.012046
      76     Na       1          9.010377                             -0.010377
      77     Na       1          8.984934                              0.015066
      78     Na       1          9.005560                             -0.005560
      79     Na       1          8.998716                              0.001284
      80     Na       1          9.005417                             -0.005417
      81     Na       1          8.988490                              0.011510
      82     Na       1          8.991800                              0.008200
      83     Na       1          8.998145                              0.001855
      84     Na       1          9.003893                             -0.003893
      85     Na       1          8.994988                              0.005012
      86     Na       1          9.000236                             -0.000236
      87     Na       1          9.001490                             -0.001490
      88     Na       1          9.003031                             -0.003031
      89     Na       1          9.004961                             -0.004961
      90     Na       1          9.001250                             -0.001250
      91     Na       1          9.005227                             -0.005227
      92     Na       1          9.004109                             -0.004109
      93     Na       1          8.999109                              0.000891
      94     Na       1          9.001752                             -0.001752
      95     Na       1          8.991128                              0.008872
      96     Na       1          8.994228                              0.005772
      97     Na       1          9.007401                             -0.007401
      98     Na       1          8.999446                              0.000554
      99     Na       1          8.993317                              0.006683
     100     Na       1          9.001446                             -0.001446
     101     Na       1          8.997983                              0.002017
     102     Na       1          9.003685                             -0.003685
     103     Na       1          8.996182                              0.003818
     104     Na       1          8.995872                              0.004128
     105     Na       1          9.001070                             -0.001070
     106     Na       1          9.005306                             -0.005306
     107     Na       1          9.010185                             -0.010185
     108     Na       1          9.004740                             -0.004740
     109     Na       1          8.995146                              0.004854
     110     Na       1          8.998101                              0.001899
     111     Na       1          9.011648                             -0.011648
     112     Na       1          8.995207                              0.004793
     113     Na       1          8.992443                              0.007557
     114     Na       1          9.010533                             -0.010533
     115     Na       1          8.980565                              0.019435
     116     Na       1          9.007127                             -0.007127
     117     Na       1          9.001887                             -0.001887
     118     Na       1          9.001405                             -0.001405
     119     Na       1          9.003730                             -0.003730
     120     Na       1          9.002943                             -0.002943
     121     Na       1          8.990507                              0.009493
     122     Na       1          9.003895                             -0.003895
     123     Na       1          9.002652                             -0.002652
     124     Na       1          9.005514                             -0.005514
     125     Na       1          9.002353                             -0.002353
     126     Na       1          8.997833                              0.002167
     127     Na       1          9.007050                             -0.007050
     128     Na       1          8.997020                              0.002980
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.006                        -0.006
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.007                        -0.007
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.005                        -0.005
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.000                        -0.000
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.006                        -0.006
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.006                        -0.006
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.005                        -0.005
     23       Na     1       9.000          9.007                        -0.007
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.005                        -0.005
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.006                        -0.006
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.002                        -0.002
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.006                        -0.006
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.003                        -0.003
     57       Na     1       9.000          8.999                         0.001
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.002                        -0.002
     62       Na     1       9.000          9.001                        -0.001
     63       Na     1       9.000          9.002                        -0.002
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.005                        -0.005
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.002                        -0.002
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.002                        -0.002
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.006                        -0.006
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.000                        -0.000
     81       Na     1       9.000          9.007                        -0.007
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.006                        -0.006
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.005                        -0.005
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.006                        -0.006
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.005                        -0.005
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.005                        -0.005
     97       Na     1       9.000          9.003                        -0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.005                        -0.005
    105       Na     1       9.000          9.002                        -0.002
    106       Na     1       9.000          9.006                        -0.006
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.005                        -0.005
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.005                        -0.005
    115       Na     1       9.000          9.002                        -0.002
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.001                        -0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.001                        -0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.458
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9397656244        0.0602343756
  Core density on regular grids:             1151.9948759083       -0.0051240917
  Total charge density on r-space grids:        0.0551102839
  Total charge density g-space grids:           0.0551102839


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.578075788425849


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00197051    -0.00506439    -0.00095366
      2      1      Na         -0.00137646    -0.00028612     0.00001676
      3      1      Na          0.00083299     0.00295926    -0.00400160
      4      1      Na          0.00410771    -0.00070394    -0.00384503
      5      1      Na         -0.00338467     0.00247328     0.00058089
      6      1      Na         -0.00282418     0.00260397    -0.00029685
      7      1      Na          0.00287136     0.00202137     0.00512650
      8      1      Na          0.00114894    -0.00287135     0.00196861
      9      1      Na         -0.00286775     0.00453549     0.00543380
     10      1      Na         -0.00161339     0.00388601     0.00150902
     11      1      Na          0.00054801    -0.00219676     0.00285428
     12      1      Na         -0.00318157    -0.00055420     0.00107656
     13      1      Na          0.00304328    -0.00079858    -0.00210245
     14      1      Na          0.00311854    -0.00256124     0.00394363
     15      1      Na         -0.00190875    -0.00314727     0.00260611
     16      1      Na          0.00454661    -0.00293898    -0.00069132
     17      1      Na         -0.00176410     0.00046676     0.00231490
     18      1      Na         -0.00084394    -0.00111396    -0.00106082
     19      1      Na         -0.00188378     0.00226278    -0.00176401
     20      1      Na          0.00229813     0.00442652    -0.00148885
     21      1      Na         -0.00256256     0.00324281     0.00373220
     22      1      Na         -0.00333814     0.00271524    -0.00029087
     23      1      Na         -0.00017253     0.00192939     0.00093110
     24      1      Na          0.00243378    -0.00291516     0.00140073
     25      1      Na         -0.00355191    -0.00442530     0.00257388
     26      1      Na         -0.00068777     0.00330595     0.00071863
     27      1      Na         -0.00157086     0.00099605    -0.00138069
     28      1      Na         -0.00061340     0.00226468     0.00214630
     29      1      Na          0.00230095     0.00456675    -0.00236845
     30      1      Na         -0.00225116     0.00261383    -0.00083799
     31      1      Na         -0.00221719     0.00071072     0.00411887
     32      1      Na          0.00264655    -0.00223824     0.00308988
     33      1      Na          0.00415087     0.00207845     0.00210422
     34      1      Na         -0.00014078    -0.00519801     0.00334988
     35      1      Na         -0.00410387    -0.00434940     0.00293392
     36      1      Na         -0.00212931    -0.00303539     0.00147428
     37      1      Na          0.00259881    -0.00485954     0.00091671
     38      1      Na          0.00021051    -0.00311010    -0.00247101
     39      1      Na          0.00245758    -0.00124004     0.00304141
     40      1      Na          0.00044179     0.00341824     0.00096359
     41      1      Na          0.00102533     0.00108015     0.00231795
     42      1      Na          0.00091867    -0.00337014     0.00120136
     43      1      Na          0.00186859     0.00003164     0.00062638
     44      1      Na          0.00046647     0.00192620     0.00390077
     45      1      Na          0.00194655     0.00081604     0.00411379
     46      1      Na         -0.00168659     0.00095665    -0.00467064
     47      1      Na         -0.00285213     0.00029889    -0.00391759
     48      1      Na         -0.00139275    -0.00071471     0.00252039
     49      1      Na          0.00091775    -0.00196816     0.00037829
     50      1      Na         -0.00244588     0.00084584    -0.00043376
     51      1      Na         -0.00207652     0.00295041     0.00330480
     52      1      Na          0.00241027    -0.00391833     0.00238865
     53      1      Na         -0.00207013     0.00314657     0.00420593
     54      1      Na          0.00218039     0.00181628     0.00045120
     55      1      Na          0.00157410    -0.00188894     0.00191114
     56      1      Na          0.00489405    -0.00523416    -0.00466863
     57      1      Na          0.00139071     0.00431394     0.00226748
     58      1      Na         -0.00292116     0.00057953     0.00045242
     59      1      Na          0.00157558     0.00304972     0.00057845
     60      1      Na         -0.00028529    -0.00007159    -0.00040783
     61      1      Na          0.00128177    -0.00362143     0.00341149
     62      1      Na         -0.00160494    -0.00372382     0.00135269
     63      1      Na         -0.00211564     0.00040055    -0.00056564
     64      1      Na          0.00405230     0.00385240    -0.00443029
     65      1      Na         -0.00537330     0.00443066    -0.00045087
     66      1      Na          0.00187347     0.00350424     0.00084945
     67      1      Na          0.00336708    -0.00378843     0.00158906
     68      1      Na          0.00094320    -0.00380018    -0.00074370
     69      1      Na         -0.00121434     0.00075018     0.00108116
     70      1      Na          0.00352014    -0.00040558    -0.00184437
     71      1      Na         -0.00370124     0.00451756     0.00219420
     72      1      Na          0.00403213    -0.00538004     0.00116811
     73      1      Na         -0.00292155     0.00158166    -0.00296499
     74      1      Na          0.00172135    -0.00064965     0.00369359
     75      1      Na          0.00434104     0.00199428     0.00089556
     76      1      Na          0.00301857     0.00245837     0.00007609
     77      1      Na         -0.00419323     0.00017850    -0.00446401
     78      1      Na          0.00112942     0.00146482     0.00003369
     79      1      Na         -0.00062041    -0.00148342    -0.00281383
     80      1      Na          0.00091534     0.00430204     0.00110278
     81      1      Na          0.00111190     0.00542214     0.00577565
     82      1      Na         -0.00549555    -0.00139429    -0.00477702
     83      1      Na         -0.00381068     0.00235083     0.00313837
     84      1      Na          0.00123249     0.00157703    -0.00481987
     85      1      Na         -0.00357257    -0.00014220     0.00116233
     86      1      Na         -0.00120633    -0.00171752     0.00354061
     87      1      Na          0.00417928    -0.00095456     0.00408547
     88      1      Na         -0.00509824     0.00272505    -0.00270267
     89      1      Na         -0.00211842     0.00205309    -0.00360382
     90      1      Na         -0.00222911    -0.00225841    -0.00105494
     91      1      Na          0.00265527     0.00245638    -0.00314727
     92      1      Na         -0.00207048     0.00136895     0.00184926
     93      1      Na         -0.00020927     0.00262705    -0.00499397
     94      1      Na         -0.00152668    -0.00358522    -0.00497086
     95      1      Na         -0.00314544     0.00099764     0.00068580
     96      1      Na         -0.00017832     0.00035338    -0.00317273
     97      1      Na         -0.00382615    -0.00141975     0.00055476
     98      1      Na         -0.00040952    -0.00422858     0.00448816
     99      1      Na          0.00372527    -0.00232044     0.00312096
    100      1      Na          0.00236917    -0.00531558     0.00140201
    101      1      Na         -0.00288181     0.00436093     0.00034703
    102      1      Na          0.00341829     0.00287303    -0.00066917
    103      1      Na          0.00057231    -0.00299160    -0.00058863
    104      1      Na          0.00031239    -0.00039454     0.00276770
    105      1      Na         -0.00334369     0.00414337     0.00278916
    106      1      Na          0.00153177    -0.00139667    -0.00102667
    107      1      Na          0.00432550    -0.00429493     0.00007807
    108      1      Na          0.00168727     0.00334485    -0.00310904
    109      1      Na          0.00476829     0.00265117    -0.00380861
    110      1      Na          0.00201038     0.00032433     0.00226911
    111      1      Na          0.00324269    -0.00119962     0.00075868
    112      1      Na         -0.00046748     0.00011900    -0.00394612
    113      1      Na          0.00276546     0.00304671    -0.00206944
    114      1      Na         -0.00032793    -0.00362408     0.00353495
    115      1      Na         -0.00240046     0.00303586    -0.00243931
    116      1      Na         -0.00413834     0.00403674    -0.00039049
    117      1      Na          0.00303841    -0.00317175    -0.00023440
    118      1      Na         -0.00300030    -0.00486161     0.00092172
    119      1      Na          0.00375278    -0.00323517     0.00164567
    120      1      Na         -0.00037506     0.00376992    -0.00032379
    121      1      Na         -0.00067497     0.00062635    -0.00223136
    122      1      Na          0.00408473    -0.00520917    -0.00114473
    123      1      Na          0.00204546     0.00478634    -0.00149778
    124      1      Na         -0.00106666    -0.00381659     0.00329851
    125      1      Na          0.00417703     0.00066469     0.00233450
    126      1      Na          0.00221748     0.00024542     0.00169758
    127      1      Na         -0.00454953    -0.00012310    -0.00274546
    128      1      Na         -0.00076084    -0.00220054     0.00041325
 SUM OF ATOMIC FORCES           0.00702685     0.01120243     0.04625494     0.04810812

 Centre of mass motion (COM):                            x =        0.0000083730
                                                         y =        0.0000077337
                                                         z =        0.0000055135

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               29
 TIME [fs]                    =                                        14.500000
 CONSERVED QUANTITY [hartree] =                              -0.603736004207E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      247.52               255.75
 ENERGY DRIFT PER ATOM [K]    =          0.396643925562E+01   0.122240397203E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757807579E+04  -0.603757125351E+04
 KINETIC ENERGY [hartree]     =          0.210555288557E+00   0.202973032133E+00
 TEMPERATURE [K]              =                     349.018              336.450
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4224
              Total number of matrix elements:                            342144
              Average number of particle pairs:                               66
              Maximum number of particle pairs:                               84
              Average number of matrix element:                             5346
              Maximum number of matrix elements:                            6804


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4032
              Percentage non-zero blocks:                                  48.84
              Average number of blocks per CPU:                               63
              Maximum number of blocks per CPU:                               76
              Average number of matrix elements per CPU:                    5113
              Maximum number of matrix elements per CPU:                    6166

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398915881        0.0601084119
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549922136
  Total charge density g-space grids:           0.0549922136

     1 Broy./Diag. 0.10E+00    4.7     0.02059004     -6037.5740464961 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398914987        0.0601085013
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549923030
  Total charge density g-space grids:           0.0549923030

     2 Broy./Diag. 0.10E+00    6.8     0.00009933     -6037.5830606783 -9.01E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398907674        0.0601092326
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549930344
  Total charge density g-space grids:           0.0549930344

     3 Broy./Diag. 0.10E+00    7.7     0.00077826     -6037.5783650192  4.70E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398907051        0.0601092949
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549930966
  Total charge density g-space grids:           0.0549930966

     4 Broy./Diag. 0.10E+00    8.1     0.00011020     -6037.5766190591  1.75E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906046        0.0601093954
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931971
  Total charge density g-space grids:           0.0549931971

     5 Broy./Diag. 0.10E+00    8.7     0.00023509     -6037.5762476351  3.71E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906299        0.0601093701
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931718
  Total charge density g-space grids:           0.0549931718

     6 Broy./Diag. 0.10E+00    9.5     0.00010976     -6037.5766809395 -4.33E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906830        0.0601093170
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931188
  Total charge density g-space grids:           0.0549931188

     7 Broy./Diag. 0.10E+00   10.4     0.00019052     -6037.5776943885 -1.01E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906866        0.0601093134
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931151
  Total charge density g-space grids:           0.0549931151

     8 Broy./Diag. 0.10E+00   11.5     0.00002275     -6037.5782416971 -5.47E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906955        0.0601093045
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931062
  Total charge density g-space grids:           0.0549931062

     9 Broy./Diag. 0.10E+00   12.8     0.00007117     -6037.5781809316  6.08E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906943        0.0601093057
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931074
  Total charge density g-space grids:           0.0549931074

    10 Broy./Diag. 0.10E+00   14.2     0.00000772     -6037.5782757864 -9.49E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906889        0.0601093111
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931129
  Total charge density g-space grids:           0.0549931129

    11 Broy./Diag. 0.10E+00   14.3     0.00002895     -6037.5782688468  6.94E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906879        0.0601093121
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931138
  Total charge density g-space grids:           0.0549931138

    12 Broy./Diag. 0.10E+00   14.2     0.00001269     -6037.5782827296 -1.39E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906873        0.0601093127
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931144
  Total charge density g-space grids:           0.0549931144

    13 Broy./Diag. 0.10E+00   14.3     0.00001304     -6037.5782854443 -2.71E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906885        0.0601093115
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931132
  Total charge density g-space grids:           0.0549931132

    14 Broy./Diag. 0.10E+00   14.6     0.00000601     -6037.5782838805  1.56E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906895        0.0601093105
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931123
  Total charge density g-space grids:           0.0549931123

    15 Broy./Diag. 0.10E+00   14.2     0.00000495     -6037.5782753296  8.55E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906893        0.0601093107
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931124
  Total charge density g-space grids:           0.0549931124

    16 Broy./Diag. 0.10E+00   14.3     0.00000112     -6037.5782652228  1.01E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906889        0.0601093111
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931128
  Total charge density g-space grids:           0.0549931128

    17 Broy./Diag. 0.10E+00   14.2     0.00000285     -6037.5782560890  9.13E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906889        0.0601093111
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931128
  Total charge density g-space grids:           0.0549931128

    18 Broy./Diag. 0.10E+00   14.2     0.00000018     -6037.5782499349  6.15E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906887        0.0601093113
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931130
  Total charge density g-space grids:           0.0549931130

    19 Broy./Diag. 0.10E+00   14.2     0.00000101     -6037.5782504949 -5.60E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906887        0.0601093113
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931130
  Total charge density g-space grids:           0.0549931130

    20 Broy./Diag. 0.10E+00   14.2     0.00000009     -6037.5782491805  1.31E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9398906887        0.0601093113
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931130
  Total charge density g-space grids:           0.0549931130

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.75189826998667
  Hartree energy:                                            3418.76912164166606
  Exchange-correlation energy:                               -901.44902012886450
  Electronic entropic energy:                                  -0.01950407524728
  Fermi energy:                                                 0.04213762259435

  Total energy:                                             -6037.57824918046845

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.996610                              0.003390
       2     Na       1          9.003885                             -0.003885
       3     Na       1          8.999680                              0.000320
       4     Na       1          9.013915                             -0.013915
       5     Na       1          8.980782                              0.019218
       6     Na       1          9.007053                             -0.007053
       7     Na       1          8.991758                              0.008242
       8     Na       1          9.005939                             -0.005939
       9     Na       1          8.998086                              0.001914
      10     Na       1          9.008107                             -0.008107
      11     Na       1          8.986121                              0.013879
      12     Na       1          9.003404                             -0.003404
      13     Na       1          9.004750                             -0.004750
      14     Na       1          8.995627                              0.004373
      15     Na       1          9.004992                             -0.004992
      16     Na       1          8.990277                              0.009723
      17     Na       1          8.974154                              0.025846
      18     Na       1          9.010096                             -0.010096
      19     Na       1          8.999161                              0.000839
      20     Na       1          8.999184                              0.000816
      21     Na       1          8.993157                              0.006843
      22     Na       1          9.001357                             -0.001357
      23     Na       1          8.999117                              0.000883
      24     Na       1          8.998864                              0.001136
      25     Na       1          9.000912                             -0.000912
      26     Na       1          9.009612                             -0.009612
      27     Na       1          8.993105                              0.006895
      28     Na       1          9.002005                             -0.002005
      29     Na       1          8.996523                              0.003477
      30     Na       1          9.000460                             -0.000460
      31     Na       1          8.997322                              0.002678
      32     Na       1          8.999820                              0.000180
      33     Na       1          8.993739                              0.006261
      34     Na       1          9.000490                             -0.000490
      35     Na       1          8.990855                              0.009145
      36     Na       1          9.002137                             -0.002137
      37     Na       1          8.998532                              0.001468
      38     Na       1          9.004410                             -0.004410
      39     Na       1          9.009975                             -0.009975
      40     Na       1          9.006222                             -0.006222
      41     Na       1          8.993936                              0.006064
      42     Na       1          9.008597                             -0.008597
      43     Na       1          9.003826                             -0.003826
      44     Na       1          9.003559                             -0.003559
      45     Na       1          8.984956                              0.015044
      46     Na       1          9.007592                             -0.007592
      47     Na       1          8.989418                              0.010582
      48     Na       1          9.007977                             -0.007977
      49     Na       1          9.005221                             -0.005221
      50     Na       1          8.997604                              0.002396
      51     Na       1          9.009461                             -0.009461
      52     Na       1          9.003393                             -0.003393
      53     Na       1          9.003068                             -0.003068
      54     Na       1          8.999387                              0.000613
      55     Na       1          8.999087                              0.000913
      56     Na       1          8.998447                              0.001553
      57     Na       1          8.999583                              0.000417
      58     Na       1          8.992056                              0.007944
      59     Na       1          8.987198                              0.012802
      60     Na       1          9.008086                             -0.008086
      61     Na       1          9.001431                             -0.001431
      62     Na       1          8.999359                              0.000641
      63     Na       1          9.004781                             -0.004781
      64     Na       1          8.999785                              0.000215
      65     Na       1          9.000139                             -0.000139
      66     Na       1          9.002627                             -0.002627
      67     Na       1          8.999476                              0.000524
      68     Na       1          9.003174                             -0.003174
      69     Na       1          8.999512                              0.000488
      70     Na       1          9.002930                             -0.002930
      71     Na       1          9.004077                             -0.004077
      72     Na       1          9.000841                             -0.000841
      73     Na       1          8.988903                              0.011097
      74     Na       1          9.014527                             -0.014527
      75     Na       1          8.990384                              0.009616
      76     Na       1          9.010372                             -0.010372
      77     Na       1          8.984638                              0.015362
      78     Na       1          9.005666                             -0.005666
      79     Na       1          8.998242                              0.001758
      80     Na       1          9.008510                             -0.008510
      81     Na       1          8.987975                              0.012025
      82     Na       1          8.991094                              0.008906
      83     Na       1          8.997774                              0.002226
      84     Na       1          9.005154                             -0.005154
      85     Na       1          8.997022                              0.002978
      86     Na       1          9.001681                             -0.001681
      87     Na       1          9.001515                             -0.001515
      88     Na       1          9.002897                             -0.002897
      89     Na       1          9.006138                             -0.006138
      90     Na       1          9.001286                             -0.001286
      91     Na       1          9.002179                             -0.002179
      92     Na       1          9.004786                             -0.004786
      93     Na       1          8.986666                              0.013334
      94     Na       1          9.004033                             -0.004033
      95     Na       1          8.990952                              0.009048
      96     Na       1          8.994704                              0.005296
      97     Na       1          9.009522                             -0.009522
      98     Na       1          9.005470                             -0.005470
      99     Na       1          8.992712                              0.007288
     100     Na       1          9.001850                             -0.001850
     101     Na       1          8.997704                              0.002296
     102     Na       1          9.003779                             -0.003779
     103     Na       1          8.997633                              0.002367
     104     Na       1          8.996419                              0.003581
     105     Na       1          8.991123                              0.008877
     106     Na       1          9.011376                             -0.011376
     107     Na       1          9.007417                             -0.007417
     108     Na       1          9.006085                             -0.006085
     109     Na       1          8.995390                              0.004610
     110     Na       1          8.998325                              0.001675
     111     Na       1          9.011829                             -0.011829
     112     Na       1          8.995487                              0.004513
     113     Na       1          8.994206                              0.005794
     114     Na       1          9.011147                             -0.011147
     115     Na       1          8.980075                              0.019925
     116     Na       1          9.006463                             -0.006463
     117     Na       1          9.001829                             -0.001829
     118     Na       1          9.001079                             -0.001079
     119     Na       1          9.003521                             -0.003521
     120     Na       1          9.002718                             -0.002718
     121     Na       1          8.990194                              0.009806
     122     Na       1          9.003846                             -0.003846
     123     Na       1          9.002980                             -0.002980
     124     Na       1          9.006149                             -0.006149
     125     Na       1          9.002162                             -0.002162
     126     Na       1          8.997706                              0.002294
     127     Na       1          9.007397                             -0.007397
     128     Na       1          8.996529                              0.003471
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.007                        -0.007
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.005                        -0.005
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.000                         0.000
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.006                        -0.006
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.006                        -0.006
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.006                        -0.006
     23       Na     1       9.000          9.007                        -0.007
     24       Na     1       9.000          9.003                        -0.003
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.005                        -0.005
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.007                        -0.007
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.002                        -0.002
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.006                        -0.006
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.002                        -0.002
     57       Na     1       9.000          8.999                         0.001
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.000                        -0.000
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.006                        -0.006
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.004                        -0.004
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.001                        -0.001
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.002                        -0.002
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.006                        -0.006
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.004                        -0.004
     80       Na     1       9.000          9.000                        -0.000
     81       Na     1       9.000          9.008                        -0.008
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.006                        -0.006
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.006                        -0.006
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.003                        -0.003
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.005                        -0.005
     97       Na     1       9.000          9.002                        -0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.001                        -0.001
    106       Na     1       9.000          9.006                        -0.006
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.005                        -0.005
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.005                        -0.005
    115       Na     1       9.000          9.002                        -0.002
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.001                        -0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.001                        -0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.458
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398906888        0.0601093112
  Core density on regular grids:             1151.9948838017       -0.0051161983
  Total charge density on r-space grids:        0.0549931129
  Total charge density g-space grids:           0.0549931129


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.578249848071209


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00151224    -0.00475407    -0.00075836
      2      1      Na         -0.00162411    -0.00003702     0.00023239
      3      1      Na          0.00111918     0.00321374    -0.00362775
      4      1      Na          0.00331892    -0.00011653    -0.00409337
      5      1      Na          0.00576646     0.00276877     0.00035013
      6      1      Na         -0.00311847     0.00286931    -0.00083516
      7      1      Na          0.00270510     0.00225061     0.00478082
      8      1      Na          0.00173361    -0.00249732     0.00223450
      9      1      Na         -0.00242073     0.00407679    -0.00443770
     10      1      Na         -0.00144038     0.00316108     0.00168447
     11      1      Na          0.00123476    -0.00279746     0.00358142
     12      1      Na         -0.00350122    -0.00038278     0.00053177
     13      1      Na          0.00287377    -0.00101502    -0.00170603
     14      1      Na          0.00337371    -0.00237237     0.00358181
     15      1      Na         -0.00175146    -0.00387702     0.00248501
     16      1      Na          0.00381098    -0.00313602    -0.00089123
     17      1      Na         -0.00160965     0.00100497     0.00191263
     18      1      Na         -0.00061294    -0.00130886    -0.00124157
     19      1      Na         -0.00209293     0.00210902    -0.00158890
     20      1      Na          0.00255887     0.00412055    -0.00170550
     21      1      Na         -0.00280615     0.00306026     0.00298647
     22      1      Na         -0.00293353     0.00256664    -0.00008622
     23      1      Na         -0.00070028     0.00179735     0.00117842
     24      1      Na          0.00340885    -0.00283749     0.00123405
     25      1      Na         -0.00310592     0.00540783     0.00286432
     26      1      Na         -0.00114798     0.00292266     0.00021429
     27      1      Na         -0.00179754     0.00156938    -0.00164740
     28      1      Na         -0.00082161     0.00209721     0.00200824
     29      1      Na          0.00294611     0.00450570    -0.00261273
     30      1      Na         -0.00181563     0.00248314    -0.00065967
     31      1      Na         -0.00203675     0.00017789     0.00374143
     32      1      Na          0.00295026    -0.00244227     0.00273065
     33      1      Na          0.00293646     0.00112752     0.00163344
     34      1      Na         -0.00036893    -0.00485087     0.00357826
     35      1      Na          0.00540408    -0.00464425     0.00314317
     36      1      Na         -0.00164017    -0.00261040     0.00129079
     37      1      Na          0.00329444     0.00462807     0.00124091
     38      1      Na          0.00049820    -0.00383065    -0.00276954
     39      1      Na          0.00228415    -0.00105752     0.00290181
     40      1      Na          0.00097810     0.00329806     0.00077276
     41      1      Na          0.00086824     0.00088576     0.00187316
     42      1      Na          0.00119230    -0.00307222     0.00136723
     43      1      Na          0.00209538     0.00026908     0.00088381
     44      1      Na          0.00027582     0.00218764     0.00381309
     45      1      Na          0.00257471     0.00142794     0.00401153
     46      1      Na         -0.00147052     0.00117629    -0.00428794
     47      1      Na         -0.00307908     0.00010775    -0.00321767
     48      1      Na         -0.00163835    -0.00026475     0.00242239
     49      1      Na          0.00146877    -0.00181931     0.00061030
     50      1      Na         -0.00271335     0.00111931    -0.00062430
     51      1      Na         -0.00233828     0.00280305     0.00315636
     52      1      Na          0.00192991    -0.00344342     0.00190691
     53      1      Na         -0.00231035     0.00232544     0.00382304
     54      1      Na          0.00202360     0.00165407     0.00022846
     55      1      Na          0.00105986    -0.00174163     0.00253536
     56      1      Na          0.00529158    -0.00474666    -0.00451812
     57      1      Na          0.00088640     0.00422558     0.00254516
     58      1      Na         -0.00359622     0.00085079    -0.00004835
     59      1      Na          0.00093208     0.00293222    -0.00039917
     60      1      Na         -0.00050521     0.00013622    -0.00020538
     61      1      Na          0.00154426    -0.00388507     0.00299904
     62      1      Na         -0.00178299    -0.00330560     0.00117150
     63      1      Na         -0.00192670     0.00024440    -0.00032934
     64      1      Na          0.00366941     0.00426209    -0.00478912
     65      1      Na         -0.00491095     0.00401613     0.00013291
     66      1      Na          0.00170276     0.00383830     0.00027699
     67      1      Na          0.00374922    -0.00413463     0.00113171
     68      1      Na          0.00050853    -0.00412345    -0.00132949
     69      1      Na         -0.00143233     0.00054693     0.00094650
     70      1      Na          0.00312724    -0.00061837    -0.00097656
     71      1      Na         -0.00394600     0.00371487     0.00089297
     72      1      Na          0.00387383    -0.00496633     0.00146212
     73      1      Na         -0.00272431     0.00313982    -0.00283672
     74      1      Na          0.00194441    -0.00133105     0.00395278
     75      1      Na          0.00475049     0.00231743     0.00111931
     76      1      Na          0.00345184     0.00323052     0.00035815
     77      1      Na         -0.00391895     0.00078737    -0.00519357
     78      1      Na          0.00138381     0.00129770     0.00056571
     79      1      Na         -0.00078047    -0.00130468    -0.00236122
     80      1      Na          0.00070585     0.00350706     0.00140831
     81      1      Na          0.00137276     0.00484705     0.00490603
     82      1      Na         -0.00461826    -0.00157439    -0.00426099
     83      1      Na         -0.00368569     0.00291637     0.00293775
     84      1      Na          0.00148192     0.00113872    -0.00517459
     85      1      Na         -0.00318585     0.00011015     0.00139162
     86      1      Na         -0.00102125    -0.00190816     0.00313988
     87      1      Na          0.00404372    -0.00153812     0.00395380
     88      1      Na         -0.00553900     0.00309117    -0.00297357
     89      1      Na         -0.00269784     0.00161778    -0.00325206
     90      1      Na         -0.00207703    -0.00246727    -0.00085543
     91      1      Na          0.00289510     0.00227593    -0.00271875
     92      1      Na         -0.00231959     0.00119216     0.00169106
     93      1      Na          0.00049420     0.00245940    -0.00375915
     94      1      Na         -0.00138015    -0.00384290    -0.00461249
     95      1      Na         -0.00271884     0.00084257     0.00014803
     96      1      Na         -0.00039418     0.00017395    -0.00303694
     97      1      Na         -0.00414527    -0.00170875     0.00115363
     98      1      Na         -0.00060710    -0.00449801    -0.00515562
     99      1      Na          0.00359413    -0.00261074     0.00298371
    100      1      Na          0.00218390    -0.00490918     0.00118417
    101      1      Na         -0.00251714     0.00465336     0.00060721
    102      1      Na          0.00304832     0.00312984    -0.00044775
    103      1      Na          0.00037783    -0.00260450    -0.00035886
    104      1      Na          0.00012818    -0.00017154     0.00266287
    105      1      Na         -0.00483687     0.00388356     0.00226022
    106      1      Na          0.00218378    -0.00165433    -0.00158888
    107      1      Na          0.00385920    -0.00349747    -0.00054492
    108      1      Na          0.00121680     0.00296423    -0.00296425
    109      1      Na          0.00469536     0.00251635    -0.00410666
    110      1      Na          0.00153879     0.00054596     0.00184042
    111      1      Na          0.00285247    -0.00068430     0.00100859
    112      1      Na         -0.00100846    -0.00041240    -0.00423590
    113      1      Na          0.00371637     0.00332670    -0.00198076
    114      1      Na         -0.00052660    -0.00345810     0.00311819
    115      1      Na         -0.00158640     0.00259833    -0.00163438
    116      1      Na         -0.00445657     0.00395821     0.00020052
    117      1      Na          0.00283495    -0.00274843     0.00000564
    118      1      Na         -0.00325009     0.00484508     0.00072050
    119      1      Na          0.00365415    -0.00356249     0.00230926
    120      1      Na         -0.00093732     0.00413356    -0.00053026
    121      1      Na         -0.00087355     0.00086176    -0.00250239
    122      1      Na          0.00390196    -0.00481446    -0.00138185
    123      1      Na          0.00187141    -0.00438369    -0.00129270
    124      1      Na         -0.00131188     0.00540097     0.00369103
    125      1      Na          0.00448464     0.00046425     0.00264854
    126      1      Na          0.00180968     0.00046237     0.00125201
    127      1      Na         -0.00411849     0.00048850    -0.00225350
    128      1      Na         -0.00096488    -0.00206299     0.00020449
 SUM OF ATOMIC FORCES           0.02373491     0.04068132     0.02310724     0.05246199

 Centre of mass motion (COM):                            x =        0.0000083914
                                                         y =        0.0000077959
                                                         z =        0.0000056203

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               30
 TIME [fs]                    =                                        15.000000
 CONSERVED QUANTITY [hartree] =                              -0.603735989713E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      247.90               255.49
 ENERGY DRIFT PER ATOM [K]    =          0.432400420798E+01   0.132579064656E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757824985E+04  -0.603757148672E+04
 KINETIC ENERGY [hartree]     =          0.208820993496E+00   0.203167964178E+00
 TEMPERATURE [K]              =                     346.144              336.773
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4226
              Total number of matrix elements:                            342306
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               85
              Average number of matrix element:                             5349
              Maximum number of matrix elements:                            6885


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4034
              Percentage non-zero blocks:                                  48.86
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               77
              Average number of matrix elements per CPU:                    5116
              Maximum number of matrix elements per CPU:                    6247

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400093446        0.0599906554
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548716419
  Total charge density g-space grids:           0.0548716419

     1 Broy./Diag. 0.10E+00    4.7     0.02003273     -6037.5726534993 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400091889        0.0599908111
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548717976
  Total charge density g-space grids:           0.0548717976

     2 Broy./Diag. 0.10E+00    6.8     0.00013304     -6037.5743153026 -1.66E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400081044        0.0599918956
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548728821
  Total charge density g-space grids:           0.0548728821

     3 Broy./Diag. 0.10E+00    7.7     0.00085773     -6037.5744416920 -1.26E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078915        0.0599921085
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548730951
  Total charge density g-space grids:           0.0548730951

     4 Broy./Diag. 0.10E+00    8.1     0.00023676     -6037.5748520999 -4.10E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400076322        0.0599923678
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548733543
  Total charge density g-space grids:           0.0548733543

     5 Broy./Diag. 0.10E+00    8.8     0.00034351     -6037.5752573052 -4.05E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400076787        0.0599923213
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548733079
  Total charge density g-space grids:           0.0548733079

     6 Broy./Diag. 0.10E+00    9.5     0.00012626     -6037.5757587410 -5.01E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078177        0.0599921823
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731688
  Total charge density g-space grids:           0.0548731688

     7 Broy./Diag. 0.10E+00   10.4     0.00031005     -6037.5763800212 -6.21E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078209        0.0599921791
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731656
  Total charge density g-space grids:           0.0548731656

     8 Broy./Diag. 0.10E+00   11.5     0.00002194     -6037.5770442335 -6.64E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078243        0.0599921757
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731622
  Total charge density g-space grids:           0.0548731622

     9 Broy./Diag. 0.10E+00   12.8     0.00008066     -6037.5771254894 -8.13E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078210        0.0599921790
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731655
  Total charge density g-space grids:           0.0548731655

    10 Broy./Diag. 0.10E+00   14.2     0.00001097     -6037.5772643415 -1.39E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078112        0.0599921888
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731753
  Total charge density g-space grids:           0.0548731753

    11 Broy./Diag. 0.10E+00   14.2     0.00002783     -6037.5772610018  3.34E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078086        0.0599921914
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731779
  Total charge density g-space grids:           0.0548731779

    12 Broy./Diag. 0.10E+00   14.2     0.00001351     -6037.5772533427  7.66E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078074        0.0599921926
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731791
  Total charge density g-space grids:           0.0548731791

    13 Broy./Diag. 0.10E+00   14.2     0.00000960     -6037.5772365316  1.68E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078100        0.0599921900
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731766
  Total charge density g-space grids:           0.0548731766

    14 Broy./Diag. 0.10E+00   14.2     0.00000728     -6037.5772223207  1.42E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078124        0.0599921876
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731742
  Total charge density g-space grids:           0.0548731742

    15 Broy./Diag. 0.10E+00   14.2     0.00000743     -6037.5772044352  1.79E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078120        0.0599921880
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731745
  Total charge density g-space grids:           0.0548731745

    16 Broy./Diag. 0.10E+00   14.3     0.00000126     -6037.5771891217  1.53E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078106        0.0599921894
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731760
  Total charge density g-space grids:           0.0548731760

    17 Broy./Diag. 0.10E+00   14.2     0.00000358     -6037.5771841742  4.95E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078105        0.0599921895
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731760
  Total charge density g-space grids:           0.0548731760

    18 Broy./Diag. 0.10E+00   14.2     0.00000019     -6037.5771784709  5.70E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078105        0.0599921895
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731760
  Total charge density g-space grids:           0.0548731760

    19 Broy./Diag. 0.10E+00   14.2     0.00000106     -6037.5771775148  9.56E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078106        0.0599921894
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731760
  Total charge density g-space grids:           0.0548731760

    20 Broy./Diag. 0.10E+00   14.2     0.00000022     -6037.5771762399  1.27E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078106        0.0599921894
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731759
  Total charge density g-space grids:           0.0548731759

    21 Broy./Diag. 0.10E+00   14.2     0.00000033     -6037.5771764985 -2.59E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078107        0.0599921893
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731759
  Total charge density g-space grids:           0.0548731759

    22 Broy./Diag. 0.10E+00   14.2     0.00000018     -6037.5771769019 -4.03E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078107        0.0599921893
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731759
  Total charge density g-space grids:           0.0548731759

    23 Broy./Diag. 0.10E+00   14.2     0.00000013     -6037.5771774475 -5.46E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078107        0.0599921893
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731759
  Total charge density g-space grids:           0.0548731759

    24 Broy./Diag. 0.10E+00   14.2     0.00000004     -6037.5771776474 -2.00E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9400078107        0.0599921893
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731759
  Total charge density g-space grids:           0.0548731759

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.75653469050530
  Hartree energy:                                            3418.76663145129851
  Exchange-correlation energy:                               -901.45015572992611
  Electronic entropic energy:                                  -0.01944317399838
  Fermi energy:                                                 0.04211922541166

  Total energy:                                             -6037.57717764739118

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.996229                              0.003771
       2     Na       1          9.003273                             -0.003273
       3     Na       1          9.000903                             -0.000903
       4     Na       1          9.015548                             -0.015548
       5     Na       1          8.968175                              0.031825
       6     Na       1          9.008448                             -0.008448
       7     Na       1          8.993113                              0.006887
       8     Na       1          9.006104                             -0.006104
       9     Na       1          8.998158                              0.001842
      10     Na       1          9.008203                             -0.008203
      11     Na       1          8.985181                              0.014819
      12     Na       1          9.003364                             -0.003364
      13     Na       1          9.004563                             -0.004563
      14     Na       1          8.995263                              0.004737
      15     Na       1          9.004641                             -0.004641
      16     Na       1          8.990221                              0.009779
      17     Na       1          8.978476                              0.021524
      18     Na       1          9.009781                             -0.009781
      19     Na       1          8.998900                              0.001100
      20     Na       1          8.999653                              0.000347
      21     Na       1          8.993278                              0.006722
      22     Na       1          9.002447                             -0.002447
      23     Na       1          8.998976                              0.001024
      24     Na       1          8.993336                              0.006664
      25     Na       1          9.000879                             -0.000879
      26     Na       1          9.010260                             -0.010260
      27     Na       1          8.993328                              0.006672
      28     Na       1          9.007846                             -0.007846
      29     Na       1          8.993097                              0.006903
      30     Na       1          9.006861                             -0.006861
      31     Na       1          8.997632                              0.002368
      32     Na       1          8.999964                              0.000036
      33     Na       1          8.994234                              0.005766
      34     Na       1          9.000213                             -0.000213
      35     Na       1          8.990456                              0.009544
      36     Na       1          9.002214                             -0.002214
      37     Na       1          8.995930                              0.004070
      38     Na       1          9.006188                             -0.006188
      39     Na       1          9.009354                             -0.009354
      40     Na       1          9.005859                             -0.005859
      41     Na       1          8.993172                              0.006828
      42     Na       1          9.008916                             -0.008916
      43     Na       1          9.003619                             -0.003619
      44     Na       1          9.005520                             -0.005520
      45     Na       1          8.984930                              0.015070
      46     Na       1          9.008437                             -0.008437
      47     Na       1          8.988848                              0.011152
      48     Na       1          9.010022                             -0.010022
      49     Na       1          9.006311                             -0.006311
      50     Na       1          8.997150                              0.002850
      51     Na       1          9.010091                             -0.010091
      52     Na       1          9.003536                             -0.003536
      53     Na       1          9.003697                             -0.003697
      54     Na       1          9.001112                             -0.001112
      55     Na       1          8.998999                              0.001001
      56     Na       1          8.999184                              0.000816
      57     Na       1          8.999501                              0.000499
      58     Na       1          8.988854                              0.011146
      59     Na       1          8.989581                              0.010419
      60     Na       1          9.008603                             -0.008603
      61     Na       1          8.989385                              0.010615
      62     Na       1          8.999860                              0.000140
      63     Na       1          9.008052                             -0.008052
      64     Na       1          8.999273                              0.000727
      65     Na       1          9.000312                             -0.000312
      66     Na       1          9.003587                             -0.003587
      67     Na       1          8.999600                              0.000400
      68     Na       1          9.000344                             -0.000344
      69     Na       1          9.000707                             -0.000707
      70     Na       1          8.992104                              0.007896
      71     Na       1          9.005640                             -0.005640
      72     Na       1          9.000747                             -0.000747
      73     Na       1          8.988758                              0.011242
      74     Na       1          9.014895                             -0.014895
      75     Na       1          8.991080                              0.008920
      76     Na       1          8.998927                              0.001073
      77     Na       1          8.989410                              0.010590
      78     Na       1          9.004302                             -0.004302
      79     Na       1          8.999223                              0.000777
      80     Na       1          9.010184                             -0.010184
      81     Na       1          8.989034                              0.010966
      82     Na       1          8.995590                              0.004410
      83     Na       1          8.998928                              0.001072
      84     Na       1          9.004660                             -0.004660
      85     Na       1          8.999346                              0.000654
      86     Na       1          9.009086                             -0.009086
      87     Na       1          8.988997                              0.011003
      88     Na       1          9.009264                             -0.009264
      89     Na       1          9.005607                             -0.005607
      90     Na       1          9.000934                             -0.000934
      91     Na       1          9.005068                             -0.005068
      92     Na       1          9.004836                             -0.004836
      93     Na       1          8.986461                              0.013539
      94     Na       1          9.005070                             -0.005070
      95     Na       1          8.987989                              0.012011
      96     Na       1          8.994840                              0.005160
      97     Na       1          9.010414                             -0.010414
      98     Na       1          9.005717                             -0.005717
      99     Na       1          8.992599                              0.007401
     100     Na       1          9.002824                             -0.002824
     101     Na       1          8.998482                              0.001518
     102     Na       1          9.007081                             -0.007081
     103     Na       1          8.998311                              0.001689
     104     Na       1          8.996575                              0.003425
     105     Na       1          8.986233                              0.013767
     106     Na       1          9.011509                             -0.011509
     107     Na       1          9.008930                             -0.008930
     108     Na       1          9.008507                             -0.008507
     109     Na       1          9.000831                             -0.000831
     110     Na       1          8.997812                              0.002188
     111     Na       1          9.012651                             -0.012651
     112     Na       1          9.000316                             -0.000316
     113     Na       1          8.993594                              0.006406
     114     Na       1          9.010839                             -0.010839
     115     Na       1          8.976699                              0.023301
     116     Na       1          9.006684                             -0.006684
     117     Na       1          9.002723                             -0.002723
     118     Na       1          9.001916                             -0.001916
     119     Na       1          9.000142                             -0.000142
     120     Na       1          9.003707                             -0.003707
     121     Na       1          8.991514                              0.008486
     122     Na       1          9.003683                             -0.003683
     123     Na       1          9.002946                             -0.002946
     124     Na       1          9.007303                             -0.007303
     125     Na       1          9.004315                             -0.004315
     126     Na       1          8.999439                              0.000561
     127     Na       1          8.995868                              0.004132
     128     Na       1          8.997107                              0.002893
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.006                        -0.006
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.007                        -0.007
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.005                        -0.005
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.000                         0.000
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.006                        -0.006
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.006                        -0.006
     23       Na     1       9.000          9.008                        -0.008
     24       Na     1       9.000          9.002                        -0.002
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.005                        -0.005
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.007                        -0.007
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.006                        -0.006
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.002                        -0.002
     57       Na     1       9.000          8.999                         0.001
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.000                        -0.000
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.006                        -0.006
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.005                        -0.005
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.001                        -0.001
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.002                        -0.002
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.006                        -0.006
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.004                        -0.004
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.008                        -0.008
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.007                        -0.007
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.006                        -0.006
     90       Na     1       9.000          9.003                        -0.003
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.005                        -0.005
     97       Na     1       9.000          9.002                        -0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.001                        -0.001
    106       Na     1       9.000          9.007                        -0.007
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.005                        -0.005
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.005                        -0.005
    115       Na     1       9.000          9.001                        -0.001
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.001                        -0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.001                        -0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.459
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400078107        0.0599921893
  Core density on regular grids:             1151.9948809865       -0.0051190135
  Total charge density on r-space grids:        0.0548731759
  Total charge density g-space grids:           0.0548731759


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577177898474474


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00207386    -0.00444928    -0.00056552
      2      1      Na         -0.00187281     0.00017908     0.00045847
      3      1      Na          0.00132077     0.00345959    -0.00327286
      4      1      Na          0.00253761     0.00047604    -0.00438116
      5      1      Na          0.00461467     0.00338415     0.00015410
      6      1      Na         -0.00341440     0.00314403    -0.00138624
      7      1      Na          0.00250427     0.00246433     0.00442358
      8      1      Na          0.00127181    -0.00209885     0.00248139
      9      1      Na         -0.00188844     0.00359965    -0.00397002
     10      1      Na         -0.00124061     0.00246404     0.00185840
     11      1      Na          0.00149156    -0.00346288     0.00393548
     12      1      Na         -0.00377328    -0.00018557     0.00003792
     13      1      Na          0.00272162    -0.00125237    -0.00125646
     14      1      Na          0.00361771    -0.00222306     0.00320954
     15      1      Na         -0.00150968     0.00495713     0.00228100
     16      1      Na          0.00315808    -0.00339467    -0.00110969
     17      1      Na         -0.00150210     0.00144600     0.00167783
     18      1      Na         -0.00040001    -0.00152988    -0.00145059
     19      1      Na         -0.00228460     0.00195945    -0.00140498
     20      1      Na          0.00280941     0.00382027    -0.00191880
     21      1      Na         -0.00301992     0.00290887     0.00224497
     22      1      Na         -0.00251528     0.00245954     0.00012085
     23      1      Na         -0.00024234     0.00162223     0.00135107
     24      1      Na         -0.00481080    -0.00222774     0.00090967
     25      1      Na         -0.00265579     0.00502709     0.00308021
     26      1      Na         -0.00062622     0.00259159    -0.00028312
     27      1      Na         -0.00206529     0.00215072    -0.00192085
     28      1      Na         -0.00105902     0.00194636     0.00184753
     29      1      Na          0.00358817     0.00442877    -0.00284311
     30      1      Na         -0.00137657     0.00235587    -0.00044925
     31      1      Na         -0.00187748    -0.00036152     0.00342059
     32      1      Na          0.00324555    -0.00265415     0.00234081
     33      1      Na          0.00215807     0.00067476     0.00110633
     34      1      Na         -0.00060184    -0.00448585     0.00384691
     35      1      Na          0.00466526    -0.00494029     0.00340034
     36      1      Na         -0.00120387    -0.00221053     0.00109462
     37      1      Na          0.00397824     0.00423891     0.00159573
     38      1      Na          0.00074071     0.00515079    -0.00303880
     39      1      Na          0.00211575    -0.00082291     0.00278046
     40      1      Na          0.00044548     0.00319288     0.00057652
     41      1      Na          0.00068396     0.00072170     0.00241996
     42      1      Na          0.00142353    -0.00271764     0.00160843
     43      1      Na          0.00236959     0.00051821     0.00111437
     44      1      Na          0.00008496     0.00243315     0.00369080
     45      1      Na          0.00322198     0.00206017     0.00393458
     46      1      Na         -0.00124998     0.00143955    -0.00386681
     47      1      Na         -0.00325137    -0.00008207    -0.00251144
     48      1      Na         -0.00184077    -0.00076705     0.00224787
     49      1      Na          0.00099983    -0.00163460     0.00083182
     50      1      Na         -0.00299431     0.00130298    -0.00086133
     51      1      Na         -0.00258662     0.00266757     0.00302465
     52      1      Na          0.00144206    -0.00299546     0.00146787
     53      1      Na         -0.00247073     0.00160329     0.00346065
     54      1      Na          0.00184510     0.00152983    -0.00001953
     55      1      Na          0.00168458    -0.00154117     0.00319516
     56      1      Na          0.00571040    -0.00430902    -0.00438986
     57      1      Na          0.00041657     0.00415100     0.00281860
     58      1      Na          0.00471012     0.00151743    -0.00071557
     59      1      Na          0.00074921     0.00281796    -0.00090557
     60      1      Na         -0.00076153     0.00038082     0.00002421
     61      1      Na          0.00223469    -0.00461931     0.00260741
     62      1      Na         -0.00198027    -0.00290141     0.00095431
     63      1      Na         -0.00171872     0.00008581    -0.00017442
     64      1      Na          0.00329267     0.00464288    -0.00516367
     65      1      Na         -0.00449186     0.00356294     0.00071604
     66      1      Na          0.00152401     0.00415203    -0.00019884
     67      1      Na          0.00407966    -0.00449955     0.00064222
     68      1      Na          0.00002463    -0.00444820    -0.00191684
     69      1      Na         -0.00164173     0.00037673     0.00076766
     70      1      Na          0.00277553    -0.00125611     0.00027464
     71      1      Na         -0.00415481     0.00339445    -0.00001740
     72      1      Na          0.00372184    -0.00459417     0.00168467
     73      1      Na         -0.00303952     0.00390284    -0.00317960
     74      1      Na          0.00227165    -0.00193278     0.00437192
     75      1      Na         -0.00474874     0.00255447     0.00137118
     76      1      Na          0.00381878    -0.00572277     0.00015980
     77      1      Na         -0.00341853     0.00135223     0.00418210
     78      1      Na          0.00162871     0.00112939     0.00107513
     79      1      Na         -0.00098792    -0.00107949    -0.00197986
     80      1      Na          0.00051196     0.00281484     0.00162145
     81      1      Na          0.00158916     0.00440671     0.00412612
     82      1      Na         -0.00393371    -0.00170600    -0.00398656
     83      1      Na         -0.00358020     0.00347250     0.00286618
     84      1      Na          0.00170170     0.00064941     0.00435312
     85      1      Na         -0.00285463     0.00032486     0.00162215
     86      1      Na         -0.00081593    -0.00213643     0.00279661
     87      1      Na          0.00344645    -0.00255875     0.00379625
     88      1      Na          0.00454664     0.00343807    -0.00323569
     89      1      Na         -0.00323437     0.00118771    -0.00294479
     90      1      Na         -0.00184935    -0.00267360    -0.00067772
     91      1      Na          0.00322825     0.00200649    -0.00214242
     92      1      Na         -0.00254177     0.00102903     0.00153411
     93      1      Na          0.00066928     0.00228517    -0.00303987
     94      1      Na         -0.00115302    -0.00406591    -0.00424884
     95      1      Na         -0.00232476     0.00064661    -0.00037873
     96      1      Na         -0.00059904    -0.00002577    -0.00293645
     97      1      Na         -0.00452126    -0.00203375     0.00075687
     98      1      Na         -0.00082688    -0.00475937    -0.00485444
     99      1      Na          0.00350956    -0.00285646     0.00286462
    100      1      Na          0.00207034    -0.00462512     0.00102081
    101      1      Na         -0.00209169     0.00497602     0.00088417
    102      1      Na          0.00272314     0.00335424    -0.00025292
    103      1      Na          0.00018182    -0.00223070    -0.00019924
    104      1      Na         -0.00008187     0.00006678     0.00253808
    105      1      Na          0.00386876     0.00297081     0.00221763
    106      1      Na          0.00285495    -0.00192019    -0.00206716
    107      1      Na          0.00343214    -0.00278316    -0.00103344
    108      1      Na          0.00180435     0.00257708    -0.00276837
    109      1      Na          0.00462214     0.00234589    -0.00442629
    110      1      Na          0.00109477     0.00077134     0.00142859
    111      1      Na          0.00245888    -0.00022742     0.00121023
    112      1      Na         -0.00150343    -0.00088865    -0.00476093
    113      1      Na          0.00485543     0.00373528    -0.00186278
    114      1      Na         -0.00072841    -0.00329624     0.00273760
    115      1      Na         -0.00044534     0.00174589    -0.00067703
    116      1      Na          0.00523006     0.00384457     0.00076637
    117      1      Na          0.00267144    -0.00240417     0.00022488
    118      1      Na         -0.00348040     0.00455275     0.00052079
    119      1      Na          0.00352680    -0.00391257     0.00298314
    120      1      Na         -0.00161077     0.00454643    -0.00077805
    121      1      Na         -0.00109587     0.00110933    -0.00276298
    122      1      Na          0.00374094    -0.00441422    -0.00159143
    123      1      Na          0.00172874    -0.00392652    -0.00106926
    124      1      Na         -0.00146918     0.00468471     0.00391065
    125      1      Na          0.00486345     0.00027390     0.00297222
    126      1      Na          0.00137368     0.00066634     0.00083917
    127      1      Na         -0.00322952     0.00149765    -0.00180065
    128      1      Na         -0.00121276    -0.00190999    -0.00002911
 SUM OF ATOMIC FORCES           0.04146783     0.04762465     0.03979488     0.07464128

 Centre of mass motion (COM):                            x =        0.0000083224
                                                         y =        0.0000077843
                                                         z =        0.0000056105

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               31
 TIME [fs]                    =                                        15.500000
 CONSERVED QUANTITY [hartree] =                              -0.603735851775E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      304.10               257.06
 ENERGY DRIFT PER ATOM [K]    =          0.772690622856E+01   0.153227824598E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757717790E+04  -0.603757167031E+04
 KINETIC ENERGY [hartree]     =          0.199651542864E+00   0.203054531233E+00
 TEMPERATURE [K]              =                     330.944              336.585
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4226
              Total number of matrix elements:                            342306
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               85
              Average number of matrix element:                             5349
              Maximum number of matrix elements:                            6885


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4034
              Percentage non-zero blocks:                                  48.86
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               77
              Average number of matrix elements per CPU:                    5116
              Maximum number of matrix elements per CPU:                    6247

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401494814        0.0598505186
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547353427
  Total charge density g-space grids:           0.0547353427

     1 Broy./Diag. 0.10E+00    4.7     0.00892667     -6037.5748333521 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401493263        0.0598506737
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547354978
  Total charge density g-space grids:           0.0547354978

     2 Broy./Diag. 0.10E+00    6.8     0.00012726     -6037.5443491326  3.05E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401483393        0.0598516607
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547364848
  Total charge density g-space grids:           0.0547364848

     3 Broy./Diag. 0.10E+00    7.7     0.00074400     -6037.5601977394 -1.58E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401481076        0.0598518924
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367165
  Total charge density g-space grids:           0.0547367165

     4 Broy./Diag. 0.10E+00    8.1     0.00016177     -6037.5699203703 -9.72E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401478306        0.0598521694
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547369935
  Total charge density g-space grids:           0.0547369935

     5 Broy./Diag. 0.10E+00    8.7     0.00023027     -6037.5763464066 -6.43E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401478779        0.0598521221
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547369462
  Total charge density g-space grids:           0.0547369462

     6 Broy./Diag. 0.10E+00    9.5     0.00006189     -6037.5781909391 -1.84E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401481169        0.0598518831
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367072
  Total charge density g-space grids:           0.0547367072

     7 Broy./Diag. 0.10E+00   10.4     0.00025795     -6037.5758808565  2.31E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401481065        0.0598518935
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367176
  Total charge density g-space grids:           0.0547367176

     8 Broy./Diag. 0.10E+00   11.5     0.00001204     -6037.5763075372 -4.27E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480342        0.0598519658
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367899
  Total charge density g-space grids:           0.0547367899

     9 Broy./Diag. 0.10E+00   12.8     0.00006328     -6037.5773655529 -1.06E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480302        0.0598519698
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367939
  Total charge density g-space grids:           0.0547367939

    10 Broy./Diag. 0.10E+00   14.2     0.00000726     -6037.5777998574 -4.34E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480265        0.0598519735
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367977
  Total charge density g-space grids:           0.0547367977

    11 Broy./Diag. 0.10E+00   14.2     0.00001359     -6037.5778439715 -4.41E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480351        0.0598519649
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367890
  Total charge density g-space grids:           0.0547367890

    12 Broy./Diag. 0.10E+00   14.2     0.00000791     -6037.5777098589  1.34E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480420        0.0598519580
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367821
  Total charge density g-space grids:           0.0547367821

    13 Broy./Diag. 0.10E+00   14.2     0.00000651     -6037.5775435466  1.66E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480413        0.0598519587
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367828
  Total charge density g-space grids:           0.0547367828

    14 Broy./Diag. 0.10E+00   14.2     0.00000240     -6037.5774995891  4.40E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480396        0.0598519604
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367845
  Total charge density g-space grids:           0.0547367845

    15 Broy./Diag. 0.10E+00   14.2     0.00000426     -6037.5775166464 -1.71E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480393        0.0598519607
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367848
  Total charge density g-space grids:           0.0547367848

    16 Broy./Diag. 0.10E+00   14.3     0.00000050     -6037.5775153575  1.29E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480377        0.0598519623
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367864
  Total charge density g-space grids:           0.0547367864

    17 Broy./Diag. 0.10E+00   14.2     0.00000230     -6037.5775322595 -1.69E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480378        0.0598519622
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367863
  Total charge density g-space grids:           0.0547367863

    18 Broy./Diag. 0.10E+00   14.2     0.00000015     -6037.5775315666  6.93E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480385        0.0598519615
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367857
  Total charge density g-space grids:           0.0547367857

    19 Broy./Diag. 0.10E+00   14.2     0.00000087     -6037.5775205722  1.10E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480385        0.0598519615
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367856
  Total charge density g-space grids:           0.0547367856

    20 Broy./Diag. 0.10E+00   14.2     0.00000013     -6037.5775154370  5.14E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480385        0.0598519615
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367856
  Total charge density g-space grids:           0.0547367856

    21 Broy./Diag. 0.10E+00   14.2     0.00000019     -6037.5775148615  5.75E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480384        0.0598519616
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367857
  Total charge density g-space grids:           0.0547367857

    22 Broy./Diag. 0.10E+00   14.2     0.00000011     -6037.5775165554 -1.69E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480383        0.0598519617
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367858
  Total charge density g-space grids:           0.0547367858

    23 Broy./Diag. 0.10E+00   14.2     0.00000009     -6037.5775187598 -2.20E-06

  *** SCF run converged in    23 steps ***


  Electronic density on regular grids:      -1151.9401480383        0.0598519617
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367858
  Total charge density g-space grids:           0.0547367858

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.75936288824778
  Hartree energy:                                            3418.76449680124688
  Exchange-correlation energy:                               -901.45125482521780
  Electronic entropic energy:                                  -0.01937873831839
  Fermi energy:                                                 0.04211278265617

  Total energy:                                             -6037.57751875979557

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.996117                              0.003883
       2     Na       1          9.003354                             -0.003354
       3     Na       1          9.000772                             -0.000772
       4     Na       1          9.016004                             -0.016004
       5     Na       1          8.967599                              0.032401
       6     Na       1          9.008557                             -0.008557
       7     Na       1          8.992844                              0.007156
       8     Na       1          9.006286                             -0.006286
       9     Na       1          8.998188                              0.001812
      10     Na       1          9.008462                             -0.008462
      11     Na       1          8.985160                              0.014840
      12     Na       1          9.003400                             -0.003400
      13     Na       1          9.004756                             -0.004756
      14     Na       1          8.994821                              0.005179
      15     Na       1          9.004815                             -0.004815
      16     Na       1          8.990241                              0.009759
      17     Na       1          8.977908                              0.022092
      18     Na       1          9.009934                             -0.009934
      19     Na       1          8.998743                              0.001257
      20     Na       1          8.999536                              0.000464
      21     Na       1          8.993478                              0.006522
      22     Na       1          9.002253                             -0.002253
      23     Na       1          8.998939                              0.001061
      24     Na       1          8.993612                              0.006388
      25     Na       1          9.000879                             -0.000879
      26     Na       1          9.010539                             -0.010539
      27     Na       1          8.993115                              0.006885
      28     Na       1          9.007827                             -0.007827
      29     Na       1          8.992814                              0.007186
      30     Na       1          9.007047                             -0.007047
      31     Na       1          8.997508                              0.002492
      32     Na       1          8.999903                              0.000097
      33     Na       1          8.994223                              0.005777
      34     Na       1          8.999965                              0.000035
      35     Na       1          8.990303                              0.009697
      36     Na       1          9.002077                             -0.002077
      37     Na       1          8.995929                              0.004071
      38     Na       1          9.006200                             -0.006200
      39     Na       1          9.009506                             -0.009506
      40     Na       1          9.005892                             -0.005892
      41     Na       1          8.992713                              0.007287
      42     Na       1          9.009115                             -0.009115
      43     Na       1          9.003714                             -0.003714
      44     Na       1          9.005543                             -0.005543
      45     Na       1          8.984744                              0.015256
      46     Na       1          9.008499                             -0.008499
      47     Na       1          8.988605                              0.011395
      48     Na       1          9.010237                             -0.010237
      49     Na       1          9.006329                             -0.006329
      50     Na       1          8.996880                              0.003120
      51     Na       1          9.010344                             -0.010344
      52     Na       1          9.003506                             -0.003506
      53     Na       1          9.004032                             -0.004032
      54     Na       1          9.000955                             -0.000955
      55     Na       1          8.999143                              0.000857
      56     Na       1          8.999176                              0.000824
      57     Na       1          8.999773                              0.000227
      58     Na       1          8.988712                              0.011288
      59     Na       1          8.989440                              0.010560
      60     Na       1          9.008691                             -0.008691
      61     Na       1          8.989339                              0.010661
      62     Na       1          8.999771                              0.000229
      63     Na       1          9.008163                             -0.008163
      64     Na       1          8.998980                              0.001020
      65     Na       1          9.000538                             -0.000538
      66     Na       1          9.003557                             -0.003557
      67     Na       1          8.999743                              0.000257
      68     Na       1          9.000499                             -0.000499
      69     Na       1          9.000555                             -0.000555
      70     Na       1          8.992197                              0.007803
      71     Na       1          9.006125                             -0.006125
      72     Na       1          9.000456                             -0.000456
      73     Na       1          8.988831                              0.011169
      74     Na       1          9.015191                             -0.015191
      75     Na       1          8.990890                              0.009110
      76     Na       1          8.999042                              0.000958
      77     Na       1          8.989205                              0.010795
      78     Na       1          9.004557                             -0.004557
      79     Na       1          8.999287                              0.000713
      80     Na       1          9.010291                             -0.010291
      81     Na       1          8.988931                              0.011069
      82     Na       1          8.995350                              0.004650
      83     Na       1          8.998904                              0.001096
      84     Na       1          9.004770                             -0.004770
      85     Na       1          8.999124                              0.000876
      86     Na       1          9.009246                             -0.009246
      87     Na       1          8.988826                              0.011174
      88     Na       1          9.009320                             -0.009320
      89     Na       1          9.005680                             -0.005680
      90     Na       1          9.000981                             -0.000981
      91     Na       1          9.005137                             -0.005137
      92     Na       1          9.004939                             -0.004939
      93     Na       1          8.986308                              0.013692
      94     Na       1          9.005160                             -0.005160
      95     Na       1          8.987853                              0.012147
      96     Na       1          8.994500                              0.005500
      97     Na       1          9.010853                             -0.010853
      98     Na       1          9.005700                             -0.005700
      99     Na       1          8.992389                              0.007611
     100     Na       1          9.002697                             -0.002697
     101     Na       1          8.998424                              0.001576
     102     Na       1          9.007245                             -0.007245
     103     Na       1          8.998187                              0.001813
     104     Na       1          8.996371                              0.003629
     105     Na       1          8.986395                              0.013605
     106     Na       1          9.011418                             -0.011418
     107     Na       1          9.009201                             -0.009201
     108     Na       1          9.008577                             -0.008577
     109     Na       1          9.000656                             -0.000656
     110     Na       1          8.997616                              0.002384
     111     Na       1          9.012921                             -0.012921
     112     Na       1          9.000357                             -0.000357
     113     Na       1          8.993645                              0.006355
     114     Na       1          9.011053                             -0.011053
     115     Na       1          8.976559                              0.023441
     116     Na       1          9.006944                             -0.006944
     117     Na       1          9.002674                             -0.002674
     118     Na       1          9.001943                             -0.001943
     119     Na       1          9.000243                             -0.000243
     120     Na       1          9.003703                             -0.003703
     121     Na       1          8.991403                              0.008597
     122     Na       1          9.003768                             -0.003768
     123     Na       1          9.002991                             -0.002991
     124     Na       1          9.007529                             -0.007529
     125     Na       1          9.004364                             -0.004364
     126     Na       1          8.999373                              0.000627
     127     Na       1          8.996015                              0.003985
     128     Na       1          8.996879                              0.003121
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.006                        -0.006
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.007                        -0.007
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.005                        -0.005
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.000                         0.000
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.006                        -0.006
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.006                        -0.006
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.006                        -0.006
     23       Na     1       9.000          9.008                        -0.008
     24       Na     1       9.000          9.002                        -0.002
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.005                        -0.005
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.007                        -0.007
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.002                        -0.002
     57       Na     1       9.000          8.999                         0.001
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.000                        -0.000
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.006                        -0.006
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.005                        -0.005
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.004                        -0.004
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.001                        -0.001
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.002                        -0.002
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.006                        -0.006
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.004                        -0.004
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.008                        -0.008
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.007                        -0.007
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.006                        -0.006
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.005                        -0.005
     97       Na     1       9.000          9.002                        -0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.005                        -0.005
    105       Na     1       9.000          9.001                        -0.001
    106       Na     1       9.000          9.007                        -0.007
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.005                        -0.005
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.005                        -0.005
    115       Na     1       9.000          9.001                        -0.001
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.001                        -0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.001                        -0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.459
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401480384        0.0598519616
  Core density on regular grids:             1151.9948848241       -0.0051151759
  Total charge density on r-space grids:        0.0547367858
  Total charge density g-space grids:           0.0547367858


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577518677318039


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00261434    -0.00415933    -0.00035984
      2      1      Na         -0.00212257     0.00040261     0.00068423
      3      1      Na          0.00154695     0.00369486    -0.00292787
      4      1      Na          0.00182788     0.00101194    -0.00464673
      5      1      Na          0.00395896     0.00358610    -0.00004769
      6      1      Na         -0.00371588     0.00345196    -0.00192311
      7      1      Na          0.00233658     0.00268624     0.00409962
      8      1      Na          0.00183389    -0.00171078     0.00275869
      9      1      Na         -0.00141992     0.00318035    -0.00354588
     10      1      Na         -0.00105474     0.00175043     0.00205202
     11      1      Na          0.00175652    -0.00417019     0.00428938
     12      1      Na         -0.00406375     0.00002687    -0.00046462
     13      1      Na          0.00256118    -0.00145688    -0.00082782
     14      1      Na          0.00386199    -0.00206163     0.00286302
     15      1      Na         -0.00129274     0.00427681     0.00209058
     16      1      Na          0.00249758    -0.00359942    -0.00131171
     17      1      Na         -0.00134854     0.00195123     0.00126673
     18      1      Na         -0.00020499    -0.00174941    -0.00167262
     19      1      Na         -0.00251153     0.00180351    -0.00123077
     20      1      Na          0.00306002     0.00349493    -0.00214152
     21      1      Na         -0.00324754     0.00276284     0.00149654
     22      1      Na         -0.00211933     0.00232001     0.00033007
     23      1      Na         -0.00076390     0.00147733     0.00160638
     24      1      Na         -0.00379438    -0.00199761     0.00072360
     25      1      Na         -0.00223664     0.00467907     0.00331017
     26      1      Na         -0.00112394     0.00226313    -0.00077444
     27      1      Na         -0.00232817     0.00173494    -0.00217454
     28      1      Na         -0.00126858     0.00180035     0.00169215
     29      1      Na          0.00427948     0.00432684    -0.00313257
     30      1      Na         -0.00093908     0.00222714    -0.00025327
     31      1      Na         -0.00169743    -0.00085094     0.00307823
     32      1      Na          0.00353949    -0.00291856     0.00196710
     33      1      Na          0.00144675     0.00021790     0.00064805
     34      1      Na         -0.00081903    -0.00415723     0.00410657
     35      1      Na          0.00397990    -0.00525868     0.00372089
     36      1      Na         -0.00074424    -0.00182022     0.00091725
     37      1      Na          0.00463303     0.00396296     0.00186519
     38      1      Na          0.00093659     0.00447566    -0.00323710
     39      1      Na          0.00195011    -0.00063462     0.00263652
     40      1      Na          0.00096404     0.00307610     0.00039554
     41      1      Na          0.00049999     0.00054417     0.00297425
     42      1      Na          0.00163982    -0.00236465     0.00181471
     43      1      Na          0.00263040     0.00074287     0.00135175
     44      1      Na         -0.00011798     0.00267135     0.00358599
     45      1      Na          0.00391307     0.00270888     0.00383011
     46      1      Na         -0.00105354     0.00165207    -0.00352730
     47      1      Na         -0.00345017    -0.00028730    -0.00182358
     48      1      Na         -0.00208856    -0.00130642     0.00213502
     49      1      Na          0.00152909    -0.00147795     0.00106468
     50      1      Na         -0.00326137     0.00155111    -0.00108664
     51      1      Na         -0.00280947     0.00252337     0.00288805
     52      1      Na          0.00098227    -0.00257877     0.00099937
     53      1      Na         -0.00267057     0.00083275     0.00310722
     54      1      Na          0.00169117     0.00136884    -0.00020463
     55      1      Na          0.00231130    -0.00137470     0.00389293
     56      1      Na         -0.00455223    -0.00381375    -0.00421472
     57      1      Na         -0.00006825     0.00405201     0.00305717
     58      1      Na          0.00404320     0.00175822    -0.00122526
     59      1      Na          0.00056042     0.00270359    -0.00139911
     60      1      Na         -0.00096588     0.00060552     0.00022772
     61      1      Na          0.00248663    -0.00490161     0.00221285
     62      1      Na         -0.00217683    -0.00253230     0.00077122
     63      1      Na         -0.00155261    -0.00009794     0.00002365
     64      1      Na          0.00289188     0.00497778     0.00493928
     65      1      Na         -0.00410205     0.00314989     0.00124377
     66      1      Na          0.00133672    -0.00500581    -0.00072209
     67      1      Na          0.00444446    -0.00489202     0.00011930
     68      1      Na         -0.00046322    -0.00482519    -0.00254614
     69      1      Na         -0.00185652     0.00018071     0.00059305
     70      1      Na          0.00244983    -0.00147846     0.00108280
     71      1      Na         -0.00442565     0.00305771    -0.00087377
     72      1      Na          0.00356917    -0.00424407     0.00192047
     73      1      Na         -0.00336175     0.00476295    -0.00354807
     74      1      Na          0.00255748    -0.00150798    -0.00527139
     75      1      Na         -0.00443475     0.00277620     0.00158527
     76      1      Na          0.00404219    -0.00503028     0.00039391
     77      1      Na         -0.00297817     0.00083937     0.00345196
     78      1      Na          0.00188847     0.00096983     0.00059107
     79      1      Na         -0.00117832    -0.00089368    -0.00156755
     80      1      Na          0.00032577     0.00212666     0.00183255
     81      1      Na          0.00180613     0.00399951     0.00340146
     82      1      Na         -0.00322012    -0.00188324    -0.00357419
     83      1      Na         -0.00348988     0.00414277     0.00274861
     84      1      Na          0.00190790     0.00017249     0.00402348
     85      1      Na         -0.00250492     0.00054007     0.00183756
     86      1      Na         -0.00061656    -0.00233857     0.00245670
     87      1      Na          0.00331956    -0.00316900     0.00369110
     88      1      Na          0.00420258     0.00375361    -0.00346793
     89      1      Na         -0.00381117     0.00075755    -0.00259831
     90      1      Na         -0.00167630    -0.00289729    -0.00047336
     91      1      Na          0.00346813     0.00185068    -0.00175612
     92      1      Na         -0.00276498     0.00086452     0.00138023
     93      1      Na          0.00087834     0.00211252    -0.00235330
     94      1      Na         -0.00094172    -0.00429914    -0.00390762
     95      1      Na         -0.00195492     0.00047454    -0.00085798
     96      1      Na         -0.00078239    -0.00021913    -0.00280208
     97      1      Na          0.00497290    -0.00230521     0.00132982
     98      1      Na         -0.00102602    -0.00503179    -0.00453512
     99      1      Na          0.00339343    -0.00310246     0.00272211
    100      1      Na          0.00188603    -0.00427349     0.00083124
    101      1      Na         -0.00162726    -0.00437726     0.00109976
    102      1      Na          0.00234262     0.00363783    -0.00002386
    103      1      Na          0.00000621    -0.00185327     0.00000398
    104      1      Na         -0.00026354     0.00028213     0.00242048
    105      1      Na          0.00278536     0.00249776     0.00199835
    106      1      Na          0.00356559    -0.00221425    -0.00161483
    107      1      Na          0.00306032    -0.00205829    -0.00153108
    108      1      Na          0.00235321     0.00222671    -0.00261917
    109      1      Na          0.00448343     0.00216925     0.00525975
    110      1      Na          0.00065550     0.00097425     0.00102173
    111      1      Na          0.00209527     0.00025294     0.00143063
    112      1      Na         -0.00097988    -0.00143952    -0.00513012
    113      1      Na         -0.00413359     0.00395092    -0.00165034
    114      1      Na         -0.00090222    -0.00313190     0.00236890
    115      1      Na          0.00033631     0.00133991     0.00006244
    116      1      Na          0.00489895     0.00368152     0.00129099
    117      1      Na          0.00250475    -0.00201588     0.00045451
    118      1      Na         -0.00370708     0.00425670     0.00031978
    119      1      Na          0.00342464    -0.00430197     0.00371307
    120      1      Na         -0.00115081    -0.00464357    -0.00098959
    121      1      Na         -0.00132143     0.00135323    -0.00302890
    122      1      Na          0.00359032    -0.00404164    -0.00180461
    123      1      Na          0.00154743    -0.00354887    -0.00085874
    124      1      Na         -0.00165783     0.00401559     0.00414643
    125      1      Na          0.00523710     0.00006772     0.00327132
    126      1      Na          0.00096163     0.00087698     0.00040502
    127      1      Na         -0.00282562     0.00204666    -0.00134054
    128      1      Na         -0.00139556    -0.00174555    -0.00021839
 SUM OF ATOMIC FORCES           0.03069497     0.01544666     0.04815960     0.05916187

 Centre of mass motion (COM):                            x =        0.0000085816
                                                         y =        0.0000080181
                                                         z =        0.0000058618

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               32
 TIME [fs]                    =                                        16.000000
 CONSERVED QUANTITY [hartree] =                              -0.603735856913E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      289.92               258.08
 ENERGY DRIFT PER ATOM [K]    =          0.760015074617E+01   0.172189926161E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757751868E+04  -0.603757185307E+04
 KINETIC ENERGY [hartree]     =          0.205673563088E+00   0.203136375978E+00
 TEMPERATURE [K]              =                     340.926              336.721
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4226
              Total number of matrix elements:                            342306
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               85
              Average number of matrix element:                             5349
              Maximum number of matrix elements:                            6885


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4034
              Percentage non-zero blocks:                                  48.86
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               77
              Average number of matrix elements per CPU:                    5116
              Maximum number of matrix elements per CPU:                    6247

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402237612        0.0597762388
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546584644
  Total charge density g-space grids:           0.0546584644

     1 Broy./Diag. 0.10E+00    4.7     0.02027363     -6037.5746324662 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402237023        0.0597762977
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546585232
  Total charge density g-space grids:           0.0546585232

     2 Broy./Diag. 0.10E+00    6.8     0.00007300     -6037.5681805061  6.45E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232352        0.0597767648
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546589903
  Total charge density g-space grids:           0.0546589903

     3 Broy./Diag. 0.10E+00    7.7     0.00056584     -6037.5727379763 -4.56E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402231929        0.0597768071
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590326
  Total charge density g-space grids:           0.0546590326

     4 Broy./Diag. 0.10E+00    8.1     0.00007822     -6037.5751005681 -2.36E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402231323        0.0597768677
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590933
  Total charge density g-space grids:           0.0546590933

     5 Broy./Diag. 0.10E+00    8.7     0.00016036     -6037.5761813508 -1.08E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402231590        0.0597768410
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590666
  Total charge density g-space grids:           0.0546590666

     6 Broy./Diag. 0.10E+00    9.5     0.00006171     -6037.5766996040 -5.18E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232278        0.0597767722
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546589977
  Total charge density g-space grids:           0.0546589977

     7 Broy./Diag. 0.10E+00   10.4     0.00015079     -6037.5767402512 -4.06E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232252        0.0597767748
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590004
  Total charge density g-space grids:           0.0546590004

     8 Broy./Diag. 0.10E+00   11.5     0.00001495     -6037.5772425507 -5.02E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232080        0.0597767920
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590175
  Total charge density g-space grids:           0.0546590175

     9 Broy./Diag. 0.10E+00   12.8     0.00007119     -6037.5774998924 -2.57E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232078        0.0597767922
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590177
  Total charge density g-space grids:           0.0546590177

    10 Broy./Diag. 0.10E+00   14.2     0.00000509     -6037.5776913686 -1.91E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232081        0.0597767919
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590175
  Total charge density g-space grids:           0.0546590175

    11 Broy./Diag. 0.10E+00   14.2     0.00001847     -6037.5776756296  1.57E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232092        0.0597767908
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590163
  Total charge density g-space grids:           0.0546590163

    12 Broy./Diag. 0.10E+00   14.2     0.00000888     -6037.5776639476  1.17E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232103        0.0597767897
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590153
  Total charge density g-space grids:           0.0546590153

    13 Broy./Diag. 0.10E+00   14.2     0.00000802     -6037.5776444472  1.95E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232105        0.0597767895
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590150
  Total charge density g-space grids:           0.0546590150

    14 Broy./Diag. 0.10E+00   14.2     0.00000406     -6037.5776385845  5.86E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232106        0.0597767894
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590149
  Total charge density g-space grids:           0.0546590149

    15 Broy./Diag. 0.10E+00   14.2     0.00000364     -6037.5776346586  3.93E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232104        0.0597767896
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590151
  Total charge density g-space grids:           0.0546590151

    16 Broy./Diag. 0.10E+00   14.3     0.00000101     -6037.5776302285  4.43E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232098        0.0597767902
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590157
  Total charge density g-space grids:           0.0546590157

    17 Broy./Diag. 0.10E+00   14.2     0.00000278     -6037.5776300567  1.72E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232098        0.0597767902
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590157
  Total charge density g-space grids:           0.0546590157

    18 Broy./Diag. 0.10E+00   14.2     0.00000014     -6037.5776253118  4.74E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232099        0.0597767901
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590156
  Total charge density g-space grids:           0.0546590156

    19 Broy./Diag. 0.10E+00   14.2     0.00000067     -6037.5776219581  3.35E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232099        0.0597767901
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590156
  Total charge density g-space grids:           0.0546590156

    20 Broy./Diag. 0.10E+00   14.2     0.00000012     -6037.5776191227  2.84E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232100        0.0597767900
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590156
  Total charge density g-space grids:           0.0546590156

    21 Broy./Diag. 0.10E+00   14.2     0.00000023     -6037.5776190910  3.17E-08

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232099        0.0597767901
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590156
  Total charge density g-space grids:           0.0546590156

    22 Broy./Diag. 0.10E+00   14.2     0.00000015     -6037.5776194830 -3.92E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232099        0.0597767901
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590156
  Total charge density g-space grids:           0.0546590156

    23 Broy./Diag. 0.10E+00   14.2     0.00000010     -6037.5776201487 -6.66E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232099        0.0597767901
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590156
  Total charge density g-space grids:           0.0546590156

    24 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5776203022 -1.53E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9402232099        0.0597767901
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590156
  Total charge density g-space grids:           0.0546590156

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.76260531701155
  Hartree energy:                                            3418.76222729365736
  Exchange-correlation energy:                               -901.45239330160814
  Electronic entropic energy:                                  -0.01931472549338
  Fermi energy:                                                 0.04209815084289

  Total energy:                                             -6037.57762030218964

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.984183                              0.015817
       2     Na       1          9.004888                             -0.004888
       3     Na       1          9.000895                             -0.000895
       4     Na       1          9.016514                             -0.016514
       5     Na       1          8.966933                              0.033067
       6     Na       1          9.008553                             -0.008553
       7     Na       1          8.989261                              0.010739
       8     Na       1          9.007685                             -0.007685
       9     Na       1          8.997930                              0.002070
      10     Na       1          9.008508                             -0.008508
      11     Na       1          8.984920                              0.015080
      12     Na       1          9.003732                             -0.003732
      13     Na       1          9.005177                             -0.005177
      14     Na       1          8.994386                              0.005614
      15     Na       1          9.005058                             -0.005058
      16     Na       1          8.990485                              0.009515
      17     Na       1          8.977774                              0.022226
      18     Na       1          9.010162                             -0.010162
      19     Na       1          8.998391                              0.001609
      20     Na       1          8.999387                              0.000613
      21     Na       1          8.993499                              0.006501
      22     Na       1          9.003283                             -0.003283
      23     Na       1          8.998750                              0.001250
      24     Na       1          8.994759                              0.005241
      25     Na       1          8.997367                              0.002633
      26     Na       1          9.011713                             -0.011713
      27     Na       1          8.992973                              0.007027
      28     Na       1          9.007778                             -0.007778
      29     Na       1          8.992770                              0.007230
      30     Na       1          9.008379                             -0.008379
      31     Na       1          8.985344                              0.014656
      32     Na       1          9.006828                             -0.006828
      33     Na       1          8.995811                              0.004189
      34     Na       1          8.999571                              0.000429
      35     Na       1          8.990304                              0.009696
      36     Na       1          9.002077                             -0.002077
      37     Na       1          8.995461                              0.004539
      38     Na       1          9.006030                             -0.006030
      39     Na       1          9.009663                             -0.009663
      40     Na       1          9.005683                             -0.005683
      41     Na       1          8.991990                              0.008010
      42     Na       1          9.011411                             -0.011411
      43     Na       1          9.003570                             -0.003570
      44     Na       1          9.005129                             -0.005129
      45     Na       1          8.984752                              0.015248
      46     Na       1          9.008738                             -0.008738
      47     Na       1          8.988168                              0.011832
      48     Na       1          9.009948                             -0.009948
      49     Na       1          9.006379                             -0.006379
      50     Na       1          8.996352                              0.003648
      51     Na       1          9.010433                             -0.010433
      52     Na       1          9.003581                             -0.003581
      53     Na       1          9.004142                             -0.004142
      54     Na       1          9.000687                             -0.000687
      55     Na       1          8.999100                              0.000900
      56     Na       1          9.000812                             -0.000812
      57     Na       1          8.999645                              0.000355
      58     Na       1          8.988226                              0.011774
      59     Na       1          8.989045                              0.010955
      60     Na       1          9.008664                             -0.008664
      61     Na       1          8.989506                              0.010494
      62     Na       1          8.999339                              0.000661
      63     Na       1          9.010022                             -0.010022
      64     Na       1          8.998766                              0.001234
      65     Na       1          9.000695                             -0.000695
      66     Na       1          9.003399                             -0.003399
      67     Na       1          8.999983                              0.000017
      68     Na       1          9.000796                             -0.000796
      69     Na       1          9.000495                             -0.000495
      70     Na       1          8.992202                              0.007798
      71     Na       1          9.006730                             -0.006730
      72     Na       1          9.000173                             -0.000173
      73     Na       1          8.989778                              0.010222
      74     Na       1          9.004584                             -0.004584
      75     Na       1          8.991924                              0.008076
      76     Na       1          8.998812                              0.001188
      77     Na       1          8.988847                              0.011153
      78     Na       1          9.005297                             -0.005297
      79     Na       1          8.999370                              0.000630
      80     Na       1          9.007235                             -0.007235
      81     Na       1          8.994223                              0.005777
      82     Na       1          8.991442                              0.008558
      83     Na       1          8.999723                              0.000277
      84     Na       1          9.005381                             -0.005381
      85     Na       1          8.999078                              0.000922
      86     Na       1          9.009422                             -0.009422
      87     Na       1          8.989700                              0.010300
      88     Na       1          8.997352                              0.002648
      89     Na       1          9.006999                             -0.006999
      90     Na       1          9.001127                             -0.001127
      91     Na       1          9.005333                             -0.005333
      92     Na       1          9.004909                             -0.004909
      93     Na       1          8.986285                              0.013715
      94     Na       1          9.004896                             -0.004896
      95     Na       1          8.988833                              0.011167
      96     Na       1          8.994326                              0.005674
      97     Na       1          9.013297                             -0.013297
      98     Na       1          9.006879                             -0.006879
      99     Na       1          8.992082                              0.007918
     100     Na       1          9.002471                             -0.002471
     101     Na       1          8.998417                              0.001583
     102     Na       1          9.007413                             -0.007413
     103     Na       1          8.997891                              0.002109
     104     Na       1          8.997045                              0.002955
     105     Na       1          8.987481                              0.012519
     106     Na       1          9.013448                             -0.013448
     107     Na       1          9.010040                             -0.010040
     108     Na       1          9.008694                             -0.008694
     109     Na       1          9.000398                             -0.000398
     110     Na       1          8.997276                              0.002724
     111     Na       1          9.013079                             -0.013079
     112     Na       1          9.000422                             -0.000422
     113     Na       1          9.000620                             -0.000620
     114     Na       1          9.011082                             -0.011082
     115     Na       1          8.977470                              0.022530
     116     Na       1          9.007073                             -0.007073
     117     Na       1          9.002583                             -0.002583
     118     Na       1          9.003098                             -0.003098
     119     Na       1          9.001244                             -0.001244
     120     Na       1          9.006512                             -0.006512
     121     Na       1          8.992129                              0.007871
     122     Na       1          9.004735                             -0.004735
     123     Na       1          9.002994                             -0.002994
     124     Na       1          9.007800                             -0.007800
     125     Na       1          9.004268                             -0.004268
     126     Na       1          9.000175                             -0.000175
     127     Na       1          8.998986                              0.001014
     128     Na       1          9.002276                             -0.002276
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.006                        -0.006
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.008                        -0.008
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          9.000                         0.000
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.005                        -0.005
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.006                        -0.006
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.006                        -0.006
     23       Na     1       9.000          9.008                        -0.008
     24       Na     1       9.000          9.002                        -0.002
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.005                        -0.005
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.007                        -0.007
     35       Na     1       9.000          9.005                        -0.005
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.002                        -0.002
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.002                        -0.002
     57       Na     1       9.000          8.999                         0.001
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.000                         0.000
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.006                        -0.006
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.005                        -0.005
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.003                        -0.003
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.001                        -0.001
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.003                        -0.003
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.004                        -0.004
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.008                        -0.008
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.007                        -0.007
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.006                        -0.006
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.005                        -0.005
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.004                        -0.004
     96       Na     1       9.000          9.005                        -0.005
     97       Na     1       9.000          9.002                        -0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.005                        -0.005
    105       Na     1       9.000          9.001                        -0.001
    106       Na     1       9.000          9.007                        -0.007
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.005                        -0.005
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.005                        -0.005
    115       Na     1       9.000          9.001                        -0.001
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.000                        -0.000
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.001                        -0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.460
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402232099        0.0597767901
  Core density on regular grids:             1151.9948822255       -0.0051177745
  Total charge density on r-space grids:        0.0546590156
  Total charge density g-space grids:           0.0546590156


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577620403323635


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00316644    -0.00345688     0.00028021
      2      1      Na         -0.00242541     0.00059192     0.00088476
      3      1      Na          0.00177492     0.00394548    -0.00260912
      4      1      Na          0.00107339     0.00059302    -0.00495458
      5      1      Na          0.00329334     0.00380836    -0.00024978
      6      1      Na         -0.00403150     0.00377801    -0.00146511
      7      1      Na          0.00217221     0.00287729     0.00380223
      8      1      Na          0.00240226    -0.00132755     0.00306527
      9      1      Na         -0.00093304     0.00272746    -0.00312280
     10      1      Na         -0.00086641     0.00100710     0.00227851
     11      1      Na          0.00201821     0.00519010     0.00459920
     12      1      Na         -0.00438647     0.00023777    -0.00098843
     13      1      Na          0.00240012    -0.00165523    -0.00040909
     14      1      Na          0.00411553    -0.00190295     0.00250794
     15      1      Na         -0.00108407     0.00361783     0.00190076
     16      1      Na          0.00181363    -0.00381826    -0.00151280
     17      1      Na         -0.00118658     0.00138406     0.00084568
     18      1      Na          0.00000349    -0.00197453    -0.00191573
     19      1      Na         -0.00274224     0.00161806    -0.00103041
     20      1      Na          0.00333343     0.00315049    -0.00238498
     21      1      Na         -0.00348713     0.00265368     0.00074183
     22      1      Na         -0.00176261     0.00223316     0.00058075
     23      1      Na         -0.00129195     0.00136415     0.00185331
     24      1      Na         -0.00284126    -0.00175856     0.00054844
     25      1      Na         -0.00181838     0.00437270     0.00350417
     26      1      Na         -0.00163196     0.00192776    -0.00128831
     27      1      Na         -0.00260574     0.00232208    -0.00242888
     28      1      Na         -0.00147735     0.00163896     0.00152381
     29      1      Na          0.00507967     0.00422583    -0.00344679
     30      1      Na         -0.00050314     0.00208012    -0.00001354
     31      1      Na         -0.00150324    -0.00175448     0.00227908
     32      1      Na          0.00384779    -0.00321127     0.00156645
     33      1      Na          0.00072293    -0.00022247     0.00020652
     34      1      Na         -0.00101607    -0.00380736     0.00437443
     35      1      Na          0.00331965    -0.00559033     0.00403945
     36      1      Na         -0.00027564    -0.00142893     0.00073346
     37      1      Na         -0.00484109     0.00365003     0.00213019
     38      1      Na          0.00112636     0.00382723    -0.00344885
     39      1      Na          0.00181037    -0.00043679     0.00246972
     40      1      Na          0.00147794     0.00296295     0.00021807
     41      1      Na          0.00029356     0.00032843     0.00355243
     42      1      Na          0.00187044    -0.00201377     0.00204044
     43      1      Na          0.00288139     0.00097472     0.00159764
     44      1      Na         -0.00031212     0.00292515     0.00345228
     45      1      Na          0.00470525     0.00344978     0.00372497
     46      1      Na         -0.00085514     0.00186860    -0.00318856
     47      1      Na         -0.00365689    -0.00049860    -0.00111108
     48      1      Na         -0.00238435    -0.00188607     0.00199622
     49      1      Na          0.00207188    -0.00131664     0.00131457
     50      1      Na         -0.00358267     0.00182626    -0.00129546
     51      1      Na         -0.00303971     0.00236410     0.00274671
     52      1      Na          0.00052519    -0.00217121     0.00053689
     53      1      Na         -0.00289617     0.00004571     0.00275005
     54      1      Na          0.00155703     0.00119540    -0.00037537
     55      1      Na          0.00297817    -0.00117845     0.00467262
     56      1      Na         -0.00407671    -0.00335485    -0.00406745
     57      1      Na         -0.00053998     0.00394505     0.00330512
     58      1      Na          0.00340879     0.00201017    -0.00170679
     59      1      Na          0.00036737     0.00258465    -0.00083485
     60      1      Na         -0.00117085     0.00083243     0.00043761
     61      1      Na          0.00272962    -0.00519317     0.00182638
     62      1      Na         -0.00236466    -0.00216586     0.00057998
     63      1      Na         -0.00140658    -0.00028682     0.00020861
     64      1      Na          0.00251897     0.00525751     0.00460455
     65      1      Na         -0.00372562     0.00274837     0.00175876
     66      1      Na          0.00114338    -0.00465557    -0.00122363
     67      1      Na          0.00474605     0.00505809    -0.00042354
     68      1      Na         -0.00098825    -0.00522408    -0.00325717
     69      1      Na         -0.00206510    -0.00002012     0.00041325
     70      1      Na          0.00213369    -0.00171240     0.00186460
     71      1      Na         -0.00473548     0.00271478    -0.00173123
     72      1      Na          0.00341541    -0.00389824     0.00216523
     73      1      Na         -0.00357095    -0.00496497    -0.00377179
     74      1      Na          0.00277111    -0.00251032    -0.00450481
     75      1      Na         -0.00407267     0.00302630     0.00175147
     76      1      Na          0.00429022    -0.00436671     0.00059936
     77      1      Na         -0.00257479     0.00133359     0.00277018
     78      1      Na          0.00216430     0.00080434     0.00113177
     79      1      Na         -0.00137824    -0.00069119    -0.00113535
     80      1      Na          0.00013399     0.00141587     0.00208015
     81      1      Na          0.00201323     0.00363495     0.00268335
     82      1      Na         -0.00250336    -0.00208024    -0.00318839
     83      1      Na         -0.00335073    -0.00510011     0.00258003
     84      1      Na          0.00211698    -0.00031886     0.00371209
     85      1      Na         -0.00214489     0.00076769     0.00206318
     86      1      Na         -0.00041891    -0.00253892     0.00213649
     87      1      Na          0.00321608    -0.00383253     0.00360091
     88      1      Na          0.00386551     0.00462081    -0.00424701
     89      1      Na          0.00519776     0.00027818    -0.00224338
     90      1      Na         -0.00149338    -0.00312007    -0.00025836
     91      1      Na          0.00370138     0.00168079    -0.00136234
     92      1      Na         -0.00299233     0.00070432     0.00123360
     93      1      Na          0.00108200     0.00193655    -0.00167020
     94      1      Na         -0.00072602    -0.00456218    -0.00354760
     95      1      Na         -0.00154591     0.00027077    -0.00130354
     96      1      Na         -0.00097610    -0.00043749    -0.00267820
     97      1      Na          0.00471786    -0.00251805     0.00186603
     98      1      Na         -0.00119835    -0.00533428    -0.00425395
     99      1      Na          0.00328457    -0.00336633     0.00255968
    100      1      Na          0.00170110    -0.00391664     0.00064901
    101      1      Na         -0.00116855    -0.00401388     0.00131628
    102      1      Na          0.00190700    -0.00558733     0.00020594
    103      1      Na         -0.00020120    -0.00143904     0.00018933
    104      1      Na         -0.00044011     0.00047330     0.00229270
    105      1      Na          0.00178245     0.00204947     0.00178132
    106      1      Na         -0.00571163    -0.00253010    -0.00220351
    107      1      Na          0.00267479    -0.00130002    -0.00103271
    108      1      Na          0.00291966     0.00186985    -0.00249083
    109      1      Na          0.00431251     0.00196712     0.00490864
    110      1      Na          0.00020917     0.00117017     0.00060238
    111      1      Na          0.00172840     0.00074302     0.00165385
    112      1      Na         -0.00151595    -0.00091231     0.00427397
    113      1      Na         -0.00309407     0.00413506    -0.00142340
    114      1      Na         -0.00105463    -0.00294288     0.00200176
    115      1      Na          0.00110776     0.00094459     0.00080572
    116      1      Na          0.00457334     0.00349946     0.00073738
    117      1      Na          0.00234452    -0.00162953     0.00068224
    118      1      Na         -0.00390912     0.00398999     0.00017837
    119      1      Na          0.00335704    -0.00471364     0.00454836
    120      1      Na         -0.00167001    -0.00431278    -0.00121262
    121      1      Na         -0.00158582     0.00157438    -0.00330057
    122      1      Na          0.00345594    -0.00367312    -0.00203452
    123      1      Na          0.00136718    -0.00318491    -0.00064917
    124      1      Na         -0.00187102     0.00335697     0.00440581
    125      1      Na         -0.00420720    -0.00013747     0.00359148
    126      1      Na          0.00055441     0.00108761    -0.00001564
    127      1      Na         -0.00248437     0.00253232    -0.00083742
    128      1      Na         -0.00159170    -0.00157806    -0.00039755
 SUM OF ATOMIC FORCES           0.00855165     0.00224688     0.05782879     0.05850084

 Centre of mass motion (COM):                            x =        0.0000087750
                                                         y =        0.0000081620
                                                         z =        0.0000061475

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               33
 TIME [fs]                    =                                        16.500000
 CONSERVED QUANTITY [hartree] =                              -0.603735844391E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.98               259.47
 ENERGY DRIFT PER ATOM [K]    =          0.790907115269E+01   0.190938931892E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757762040E+04  -0.603757202784E+04
 KINETIC ENERGY [hartree]     =          0.211562524639E+00   0.203391713816E+00
 TEMPERATURE [K]              =                     350.688              337.144
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4226
              Total number of matrix elements:                            342306
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               85
              Average number of matrix element:                             5349
              Maximum number of matrix elements:                            6885


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4034
              Percentage non-zero blocks:                                  48.86
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               77
              Average number of matrix elements per CPU:                    5116
              Maximum number of matrix elements per CPU:                    6247

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403006045        0.0596993955
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545820638
  Total charge density g-space grids:           0.0545820638

     1 Broy./Diag. 0.10E+00    4.7     0.02049316     -6037.5742490104 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403004932        0.0596995068
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545821751
  Total charge density g-space grids:           0.0545821751

     2 Broy./Diag. 0.10E+00    6.8     0.00009190     -6037.5722850057  1.96E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995798        0.0597004202
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545830885
  Total charge density g-space grids:           0.0545830885

     3 Broy./Diag. 0.10E+00    7.7     0.00070811     -6037.5741290403 -1.84E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995079        0.0597004921
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831603
  Total charge density g-space grids:           0.0545831603

     4 Broy./Diag. 0.10E+00    8.1     0.00010701     -6037.5753267306 -1.20E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402993985        0.0597006015
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545832698
  Total charge density g-space grids:           0.0545832698

     5 Broy./Diag. 0.10E+00    8.7     0.00021628     -6037.5759565172 -6.30E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402994495        0.0597005505
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545832187
  Total charge density g-space grids:           0.0545832187

     6 Broy./Diag. 0.10E+00    9.5     0.00014241     -6037.5765452416 -5.89E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995436        0.0597004564
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831247
  Total charge density g-space grids:           0.0545831247

     7 Broy./Diag. 0.10E+00   10.4     0.00023881     -6037.5770556174 -5.10E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995422        0.0597004578
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831261
  Total charge density g-space grids:           0.0545831261

     8 Broy./Diag. 0.10E+00   11.5     0.00002335     -6037.5776012307 -5.46E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995323        0.0597004677
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831360
  Total charge density g-space grids:           0.0545831360

     9 Broy./Diag. 0.10E+00   12.8     0.00007483     -6037.5777344612 -1.33E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995305        0.0597004695
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831378
  Total charge density g-space grids:           0.0545831378

    10 Broy./Diag. 0.10E+00   14.2     0.00000589     -6037.5778628045 -1.28E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995239        0.0597004761
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831444
  Total charge density g-space grids:           0.0545831444

    11 Broy./Diag. 0.10E+00   14.2     0.00002364     -6037.5778421694  2.06E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995236        0.0597004764
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831446
  Total charge density g-space grids:           0.0545831446

    12 Broy./Diag. 0.10E+00   14.2     0.00000815     -6037.5778148687  2.73E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995238        0.0597004762
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831444
  Total charge density g-space grids:           0.0545831444

    13 Broy./Diag. 0.10E+00   14.2     0.00000846     -6037.5777929491  2.19E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995256        0.0597004744
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831427
  Total charge density g-space grids:           0.0545831427

    14 Broy./Diag. 0.10E+00   14.2     0.00000513     -6037.5777766113  1.63E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995268        0.0597004732
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831415
  Total charge density g-space grids:           0.0545831415

    15 Broy./Diag. 0.10E+00   14.2     0.00000416     -6037.5777635180  1.31E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995265        0.0597004735
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831418
  Total charge density g-space grids:           0.0545831418

    16 Broy./Diag. 0.10E+00   14.3     0.00000115     -6037.5777535372  9.98E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995254        0.0597004746
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831428
  Total charge density g-space grids:           0.0545831428

    17 Broy./Diag. 0.10E+00   14.2     0.00000362     -6037.5777499330  3.60E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995254        0.0597004746
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831428
  Total charge density g-space grids:           0.0545831428

    18 Broy./Diag. 0.10E+00   14.2     0.00000016     -6037.5777451250  4.81E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995256        0.0597004744
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831427
  Total charge density g-space grids:           0.0545831427

    19 Broy./Diag. 0.10E+00   14.2     0.00000090     -6037.5777436420  1.48E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995256        0.0597004744
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831427
  Total charge density g-space grids:           0.0545831427

    20 Broy./Diag. 0.10E+00   14.2     0.00000008     -6037.5777421256  1.52E-06

  *** SCF run converged in    20 steps ***


  Electronic density on regular grids:      -1151.9402995256        0.0597004744
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831427
  Total charge density g-space grids:           0.0545831427

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.76609222579191
  Hartree energy:                                            3418.75973244044508
  Exchange-correlation energy:                               -901.45357910339771
  Electronic entropic energy:                                  -0.01924280157979
  Fermi energy:                                                 0.04207847957978

  Total energy:                                             -6037.57774212561071

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.983884                              0.016116
       2     Na       1          9.004762                             -0.004762
       3     Na       1          9.001003                             -0.001003
       4     Na       1          9.016919                             -0.016919
       5     Na       1          8.973271                              0.026729
       6     Na       1          9.005585                             -0.005585
       7     Na       1          8.994220                              0.005780
       8     Na       1          9.009500                             -0.009500
       9     Na       1          8.998792                              0.001208
      10     Na       1          9.005631                             -0.005631
      11     Na       1          8.984715                              0.015285
      12     Na       1          9.003740                             -0.003740
      13     Na       1          9.006028                             -0.006028
      14     Na       1          8.994433                              0.005567
      15     Na       1          9.007245                             -0.007245
      16     Na       1          8.978300                              0.021700
      17     Na       1          8.977855                              0.022145
      18     Na       1          9.010745                             -0.010745
      19     Na       1          8.998203                              0.001797
      20     Na       1          8.999026                              0.000974
      21     Na       1          8.993920                              0.006080
      22     Na       1          9.002888                             -0.002888
      23     Na       1          9.000130                             -0.000130
      24     Na       1          8.996725                              0.003275
      25     Na       1          8.997074                              0.002926
      26     Na       1          9.011770                             -0.011770
      27     Na       1          8.992090                              0.007910
      28     Na       1          9.009692                             -0.009692
      29     Na       1          8.993943                              0.006057
      30     Na       1          8.996667                              0.003333
      31     Na       1          8.986180                              0.013820
      32     Na       1          9.008399                             -0.008399
      33     Na       1          8.995736                              0.004264
      34     Na       1          9.001245                             -0.001245
      35     Na       1          8.989713                              0.010287
      36     Na       1          9.001787                             -0.001787
      37     Na       1          8.996324                              0.003676
      38     Na       1          9.006283                             -0.006283
      39     Na       1          9.010588                             -0.010588
      40     Na       1          9.005146                             -0.005146
      41     Na       1          8.998184                              0.001816
      42     Na       1          9.000576                             -0.000576
      43     Na       1          9.004280                             -0.004280
      44     Na       1          9.004997                             -0.004997
      45     Na       1          8.984685                              0.015315
      46     Na       1          9.009049                             -0.009049
      47     Na       1          8.988811                              0.011189
      48     Na       1          9.008657                             -0.008657
      49     Na       1          9.014124                             -0.014124
      50     Na       1          9.004932                             -0.004932
      51     Na       1          9.011553                             -0.011553
      52     Na       1          9.004191                             -0.004191
      53     Na       1          9.004322                             -0.004322
      54     Na       1          9.000434                             -0.000434
      55     Na       1          8.999853                              0.000147
      56     Na       1          9.001695                             -0.001695
      57     Na       1          8.999491                              0.000509
      58     Na       1          8.989117                              0.010883
      59     Na       1          8.990620                              0.009380
      60     Na       1          9.010347                             -0.010347
      61     Na       1          8.990810                              0.009190
      62     Na       1          8.999067                              0.000933
      63     Na       1          9.011152                             -0.011152
      64     Na       1          8.998489                              0.001511
      65     Na       1          9.000917                             -0.000917
      66     Na       1          9.003637                             -0.003637
      67     Na       1          8.999859                              0.000141
      68     Na       1          9.000863                             -0.000863
      69     Na       1          9.000493                             -0.000493
      70     Na       1          8.992427                              0.007573
      71     Na       1          9.007188                             -0.007188
      72     Na       1          8.999711                              0.000289
      73     Na       1          8.990875                              0.009125
      74     Na       1          9.005637                             -0.005637
      75     Na       1          8.993688                              0.006312
      76     Na       1          8.998726                              0.001274
      77     Na       1          8.988585                              0.011415
      78     Na       1          9.005434                             -0.005434
      79     Na       1          8.999261                              0.000739
      80     Na       1          9.008621                             -0.008621
      81     Na       1          8.982481                              0.017519
      82     Na       1          8.996845                              0.003155
      83     Na       1          8.997367                              0.002633
      84     Na       1          9.006031                             -0.006031
      85     Na       1          8.999146                              0.000854
      86     Na       1          9.009715                             -0.009715
      87     Na       1          8.989606                              0.010394
      88     Na       1          8.997929                              0.002071
      89     Na       1          9.003916                             -0.003916
      90     Na       1          9.002407                             -0.002407
      91     Na       1          8.993945                              0.006055
      92     Na       1          9.005823                             -0.005823
      93     Na       1          8.986565                              0.013435
      94     Na       1          9.005054                             -0.005054
      95     Na       1          8.988744                              0.011256
      96     Na       1          8.993841                              0.006159
      97     Na       1          9.013297                             -0.013297
      98     Na       1          9.006478                             -0.006478
      99     Na       1          8.991779                              0.008221
     100     Na       1          9.004501                             -0.004501
     101     Na       1          8.998682                              0.001318
     102     Na       1          8.994752                              0.005248
     103     Na       1          8.998993                              0.001007
     104     Na       1          8.998798                              0.001202
     105     Na       1          8.987671                              0.012329
     106     Na       1          9.013576                             -0.013576
     107     Na       1          9.010167                             -0.010167
     108     Na       1          9.008476                             -0.008476
     109     Na       1          9.001421                             -0.001421
     110     Na       1          8.997142                              0.002858
     111     Na       1          9.014682                             -0.014682
     112     Na       1          9.000501                             -0.000501
     113     Na       1          9.003361                             -0.003361
     114     Na       1          9.011340                             -0.011340
     115     Na       1          8.977643                              0.022357
     116     Na       1          9.006986                             -0.006986
     117     Na       1          9.002431                             -0.002431
     118     Na       1          9.003294                             -0.003294
     119     Na       1          9.001174                             -0.001174
     120     Na       1          9.006214                             -0.006214
     121     Na       1          8.991809                              0.008191
     122     Na       1          9.004711                             -0.004711
     123     Na       1          9.005042                             -0.005042
     124     Na       1          9.007492                             -0.007492
     125     Na       1          9.003738                             -0.003738
     126     Na       1          8.997617                              0.002383
     127     Na       1          8.999226                              0.000774
     128     Na       1          9.002077                             -0.002077
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.008                        -0.008
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.999                         0.001
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.006                        -0.006
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.006                        -0.006
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.003                        -0.003
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.006                        -0.006
     23       Na     1       9.000          9.008                        -0.008
     24       Na     1       9.000          9.002                        -0.002
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.005                        -0.005
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.007                        -0.007
     35       Na     1       9.000          9.006                        -0.006
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.002                        -0.002
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.002                        -0.002
     57       Na     1       9.000          8.998                         0.002
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.000                        -0.000
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.006                        -0.006
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.005                        -0.005
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.003                        -0.003
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.002                        -0.002
     74       Na     1       9.000          9.005                        -0.005
     75       Na     1       9.000          9.002                        -0.002
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.006                        -0.006
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.004                        -0.004
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.008                        -0.008
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.007                        -0.007
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.005                        -0.005
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.006                        -0.006
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.005                        -0.005
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.005                        -0.005
     97       Na     1       9.000          9.002                        -0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.001                        -0.001
    106       Na     1       9.000          9.007                        -0.007
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.005                        -0.005
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.003                        -0.003
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.005                        -0.005
    115       Na     1       9.000          9.001                        -0.001
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.000                        -0.000
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.001                        -0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.460
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402995256        0.0597004744
  Core density on regular grids:             1151.9948826683       -0.0051173317
  Total charge density on r-space grids:        0.0545831427
  Total charge density g-space grids:           0.0545831427


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577743879330228


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00372463    -0.00316656     0.00049225
      2      1      Na         -0.00272989     0.00078629     0.00113663
      3      1      Na          0.00199796     0.00419824    -0.00224525
      4      1      Na          0.00028997     0.00114101     0.00439565
      5      1      Na          0.00261503     0.00404177    -0.00045586
      6      1      Na         -0.00437316     0.00411353    -0.00196720
      7      1      Na          0.00200681     0.00307468     0.00348008
      8      1      Na          0.00301021    -0.00085900     0.00343159
      9      1      Na         -0.00043879     0.00232848    -0.00274582
     10      1      Na         -0.00065002     0.00022803     0.00249096
     11      1      Na          0.00222149     0.00452345     0.00479616
     12      1      Na          0.00478414     0.00045729    -0.00150938
     13      1      Na          0.00222400    -0.00187820     0.00003377
     14      1      Na          0.00435952    -0.00172657     0.00219354
     15      1      Na         -0.00085229     0.00301763     0.00175401
     16      1      Na          0.00069625    -0.00401229    -0.00213642
     17      1      Na         -0.00100552     0.00186780     0.00043036
     18      1      Na          0.00020550    -0.00218300    -0.00213701
     19      1      Na         -0.00297797     0.00146152    -0.00086390
     20      1      Na          0.00360215     0.00285326    -0.00261077
     21      1      Na         -0.00375427     0.00252138    -0.00004915
     22      1      Na         -0.00133718     0.00211044     0.00080372
     23      1      Na         -0.00179825     0.00114621     0.00216273
     24      1      Na         -0.00294022    -0.00155598     0.00035173
     25      1      Na         -0.00139616     0.00404022     0.00372157
     26      1      Na         -0.00214795     0.00158153    -0.00179776
     27      1      Na         -0.00287851     0.00288976    -0.00268447
     28      1      Na         -0.00169369     0.00147513     0.00138168
     29      1      Na         -0.00475383     0.00413785    -0.00376205
     30      1      Na          0.00037735     0.00148656     0.00018149
     31      1      Na         -0.00132988    -0.00115485     0.00191882
     32      1      Na          0.00419434    -0.00351095     0.00116646
     33      1      Na          0.00001904    -0.00067621    -0.00023863
     34      1      Na         -0.00123192    -0.00345723     0.00466359
     35      1      Na          0.00267861     0.00427203     0.00432335
     36      1      Na          0.00017576    -0.00100743     0.00054395
     37      1      Na         -0.00408246     0.00318946     0.00236597
     38      1      Na          0.00134700     0.00319214    -0.00365526
     39      1      Na          0.00161443    -0.00025415     0.00230788
     40      1      Na          0.00201755     0.00280055    -0.00000067
     41      1      Na          0.00011738     0.00016329     0.00415168
     42      1      Na          0.00252634    -0.00158768     0.00269708
     43      1      Na          0.00315702     0.00122281     0.00183703
     44      1      Na         -0.00051678     0.00317947     0.00329785
     45      1      Na         -0.00507089     0.00421609     0.00363198
     46      1      Na         -0.00064962     0.00207852    -0.00285302
     47      1      Na         -0.00388680    -0.00070607    -0.00034247
     48      1      Na         -0.00263262    -0.00242195     0.00193509
     49      1      Na          0.00265069    -0.00115608     0.00157050
     50      1      Na         -0.00387070     0.00208770    -0.00151747
     51      1      Na         -0.00329251     0.00218682     0.00260970
     52      1      Na          0.00006571    -0.00179276     0.00004019
     53      1      Na         -0.00311928    -0.00075213     0.00239320
     54      1      Na          0.00139138     0.00105249    -0.00055995
     55      1      Na          0.00354328    -0.00096755    -0.00464215
     56      1      Na         -0.00365535    -0.00294113    -0.00391438
     57      1      Na         -0.00107534     0.00388004     0.00353046
     58      1      Na          0.00280696     0.00221812    -0.00118381
     59      1      Na          0.00018489     0.00247086    -0.00132840
     60      1      Na         -0.00133419     0.00102796     0.00061765
     61      1      Na          0.00294394    -0.00545038     0.00142779
     62      1      Na         -0.00257492    -0.00178869     0.00040344
     63      1      Na         -0.00128596    -0.00042732     0.00035354
     64      1      Na          0.00210310     0.00554155     0.00429592
     65      1      Na         -0.00336233     0.00236369     0.00124453
     66      1      Na          0.00093568    -0.00432812    -0.00071411
     67      1      Na          0.00505689     0.00472617    -0.00095438
     68      1      Na         -0.00150606    -0.00563031     0.00648876
     69      1      Na         -0.00229054    -0.00025004     0.00020129
     70      1      Na          0.00182745    -0.00194213     0.00266082
     71      1      Na         -0.00508677     0.00237160    -0.00260349
     72      1      Na          0.00328945    -0.00356461     0.00237131
     73      1      Na         -0.00385113    -0.00418561    -0.00406738
     74      1      Na          0.00298980    -0.00301479    -0.00417385
     75      1      Na         -0.00378665     0.00331911     0.00192840
     76      1      Na         -0.00528787    -0.00364953     0.00079360
     77      1      Na         -0.00220366     0.00182497     0.00212999
     78      1      Na          0.00248174     0.00060750     0.00166152
     79      1      Na         -0.00159638    -0.00048299    -0.00067744
     80      1      Na         -0.00010045     0.00071233     0.00234132
     81      1      Na          0.00222868     0.00282330     0.00153932
     82      1      Na         -0.00181533    -0.00226690    -0.00280885
     83      1      Na         -0.00318746    -0.00439251     0.00229299
     84      1      Na          0.00232136    -0.00081127     0.00339612
     85      1      Na         -0.00176835     0.00099149     0.00229877
     86      1      Na         -0.00023465    -0.00275480     0.00178242
     87      1      Na          0.00311927     0.00562829     0.00354307
     88      1      Na          0.00349357     0.00502081    -0.00456469
     89      1      Na          0.00446895    -0.00024624    -0.00175072
     90      1      Na         -0.00131439    -0.00337606    -0.00003628
     91      1      Na          0.00395806     0.00197044    -0.00049240
     92      1      Na         -0.00327395     0.00049049     0.00101960
     93      1      Na          0.00128789     0.00178127    -0.00101954
     94      1      Na         -0.00051362    -0.00480904    -0.00318591
     95      1      Na         -0.00115662     0.00008020    -0.00075032
     96      1      Na         -0.00116351    -0.00064242    -0.00253721
     97      1      Na          0.00444342    -0.00272226     0.00238596
     98      1      Na         -0.00139826    -0.00563675    -0.00392166
     99      1      Na          0.00312870    -0.00362977     0.00239716
    100      1      Na          0.00151167    -0.00357084     0.00047738
    101      1      Na         -0.00068425    -0.00367308     0.00152544
    102      1      Na          0.00102665    -0.00481856     0.00041236
    103      1      Na         -0.00034790    -0.00104861     0.00038046
    104      1      Na         -0.00062138     0.00071494     0.00216080
    105      1      Na          0.00182021     0.00165067     0.00157552
    106      1      Na         -0.00502671    -0.00268934    -0.00270385
    107      1      Na          0.00234717    -0.00055706    -0.00151812
    108      1      Na          0.00350627     0.00147458    -0.00230484
    109      1      Na          0.00418735     0.00174630     0.00463128
    110      1      Na         -0.00022272     0.00134792     0.00020661
    111      1      Na          0.00138500     0.00117453     0.00182257
    112      1      Na         -0.00199043    -0.00143970     0.00401972
    113      1      Na         -0.00210678     0.00432309    -0.00123755
    114      1      Na         -0.00121501    -0.00277874     0.00163811
    115      1      Na          0.00189104     0.00052068     0.00156621
    116      1      Na          0.00425275     0.00332885     0.00124002
    117      1      Na          0.00217069    -0.00126060     0.00090056
    118      1      Na          0.00580509     0.00365840    -0.00002697
    119      1      Na          0.00318337    -0.00493608    -0.00529018
    120      1      Na         -0.00216231    -0.00404457    -0.00142000
    121      1      Na         -0.00180074     0.00183747    -0.00360845
    122      1      Na          0.00331397    -0.00330120    -0.00222688
    123      1      Na          0.00117730    -0.00281710    -0.00042791
    124      1      Na         -0.00209905     0.00268364     0.00464661
    125      1      Na         -0.00389186    -0.00032506     0.00380235
    126      1      Na          0.00015540     0.00132340    -0.00046116
    127      1      Na         -0.00210445     0.00202226    -0.00037578
    128      1      Na         -0.00181251    -0.00141167    -0.00058686
 SUM OF ATOMIC FORCES          -0.00535300     0.02033783     0.05715597     0.06090227

 Centre of mass motion (COM):                            x =        0.0000087881
                                                         y =        0.0000082122
                                                         z =        0.0000063751

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               34
 TIME [fs]                    =                                        17.000000
 CONSERVED QUANTITY [hartree] =                              -0.603735833554E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      247.25               259.12
 ENERGY DRIFT PER ATOM [K]    =          0.817641035463E+01   0.209371346703E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757774388E+04  -0.603757219596E+04
 KINETIC ENERGY [hartree]     =          0.212132602674E+00   0.203648798783E+00
 TEMPERATURE [K]              =                     351.633              337.570
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4226
              Total number of matrix elements:                            342306
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               85
              Average number of matrix element:                             5349
              Maximum number of matrix elements:                            6885


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4034
              Percentage non-zero blocks:                                  48.86
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               77
              Average number of matrix elements per CPU:                    5116
              Maximum number of matrix elements per CPU:                    6247

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403729759        0.0596270241
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545117698
  Total charge density g-space grids:           0.0545117698

     1 Broy./Diag. 0.10E+00    4.7     0.01957179     -6037.5740621302 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403728565        0.0596271435
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545118892
  Total charge density g-space grids:           0.0545118892

     2 Broy./Diag. 0.10E+00    6.8     0.00008644     -6037.5730329549  1.03E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718986        0.0596281014
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545128471
  Total charge density g-space grids:           0.0545128471

     3 Broy./Diag. 0.10E+00    7.7     0.00067283     -6037.5744498434 -1.42E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718112        0.0596281888
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129345
  Total charge density g-space grids:           0.0545129345

     4 Broy./Diag. 0.10E+00    8.1     0.00008714     -6037.5754117811 -9.62E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403716783        0.0596283217
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545130674
  Total charge density g-space grids:           0.0545130674

     5 Broy./Diag. 0.10E+00    8.7     0.00018888     -6037.5759853162 -5.74E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403717235        0.0596282765
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545130222
  Total charge density g-space grids:           0.0545130222

     6 Broy./Diag. 0.10E+00    9.5     0.00008254     -6037.5765357625 -5.50E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718310        0.0596281690
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129147
  Total charge density g-space grids:           0.0545129147

     7 Broy./Diag. 0.10E+00   10.4     0.00017145     -6037.5770620325 -5.26E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718291        0.0596281709
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129166
  Total charge density g-space grids:           0.0545129166

     8 Broy./Diag. 0.10E+00   11.5     0.00001429     -6037.5776682180 -6.06E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718142        0.0596281858
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129315
  Total charge density g-space grids:           0.0545129315

     9 Broy./Diag. 0.10E+00   12.8     0.00005996     -6037.5777870503 -1.19E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718129        0.0596281871
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129328
  Total charge density g-space grids:           0.0545129328

    10 Broy./Diag. 0.10E+00   14.2     0.00000777     -6037.5779156730 -1.29E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718091        0.0596281909
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129366
  Total charge density g-space grids:           0.0545129366

    11 Broy./Diag. 0.10E+00   14.2     0.00002629     -6037.5779029677  1.27E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718093        0.0596281907
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129364
  Total charge density g-space grids:           0.0545129364

    12 Broy./Diag. 0.10E+00   14.2     0.00000855     -6037.5778836159  1.94E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718097        0.0596281903
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129360
  Total charge density g-space grids:           0.0545129360

    13 Broy./Diag. 0.10E+00   14.2     0.00000677     -6037.5778604388  2.32E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718106        0.0596281894
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129352
  Total charge density g-space grids:           0.0545129352

    14 Broy./Diag. 0.10E+00   14.2     0.00000427     -6037.5778468864  1.36E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718116        0.0596281884
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129341
  Total charge density g-space grids:           0.0545129341

    15 Broy./Diag. 0.10E+00   14.2     0.00000541     -6037.5778385589  8.33E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718114        0.0596281886
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129343
  Total charge density g-space grids:           0.0545129343

    16 Broy./Diag. 0.10E+00   14.3     0.00000085     -6037.5778275214  1.10E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718104        0.0596281896
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129353
  Total charge density g-space grids:           0.0545129353

    17 Broy./Diag. 0.10E+00   14.2     0.00000344     -6037.5778237320  3.79E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718104        0.0596281896
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129353
  Total charge density g-space grids:           0.0545129353

    18 Broy./Diag. 0.10E+00   14.2     0.00000017     -6037.5778180543  5.68E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718105        0.0596281895
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129352
  Total charge density g-space grids:           0.0545129352

    19 Broy./Diag. 0.10E+00   14.2     0.00000095     -6037.5778164027  1.65E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718105        0.0596281895
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129352
  Total charge density g-space grids:           0.0545129352

    20 Broy./Diag. 0.10E+00   14.2     0.00000015     -6037.5778151048  1.30E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718106        0.0596281894
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129351
  Total charge density g-space grids:           0.0545129351

    21 Broy./Diag. 0.10E+00   14.2     0.00000028     -6037.5778154311 -3.26E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718106        0.0596281894
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129351
  Total charge density g-space grids:           0.0545129351

    22 Broy./Diag. 0.10E+00   14.2     0.00000015     -6037.5778160373 -6.06E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718106        0.0596281894
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129351
  Total charge density g-space grids:           0.0545129351

    23 Broy./Diag. 0.10E+00   14.2     0.00000012     -6037.5778167898 -7.52E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718106        0.0596281894
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129351
  Total charge density g-space grids:           0.0545129351

    24 Broy./Diag. 0.10E+00   14.2     0.00000002     -6037.5778170850 -2.95E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9403718106        0.0596281894
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129351
  Total charge density g-space grids:           0.0545129351

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.76976956045837
  Hartree energy:                                            3418.75714160033340
  Exchange-correlation energy:                               -901.45479598551901
  Electronic entropic energy:                                  -0.01918737452890
  Fermi energy:                                                 0.04206085496956

  Total energy:                                             -6037.57781708500715

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.985700                              0.014300
       2     Na       1          9.011136                             -0.011136
       3     Na       1          9.000722                             -0.000722
       4     Na       1          9.020324                             -0.020324
       5     Na       1          8.972474                              0.027526
       6     Na       1          9.005710                             -0.005710
       7     Na       1          8.994149                              0.005851
       8     Na       1          9.010456                             -0.010456
       9     Na       1          8.998714                              0.001286
      10     Na       1          9.006713                             -0.006713
      11     Na       1          8.987024                              0.012976
      12     Na       1          8.992812                              0.007188
      13     Na       1          9.007008                             -0.007008
      14     Na       1          8.991743                              0.008257
      15     Na       1          9.007316                             -0.007316
      16     Na       1          8.978207                              0.021793
      17     Na       1          8.977258                              0.022742
      18     Na       1          9.011210                             -0.011210
      19     Na       1          8.999094                              0.000906
      20     Na       1          8.999981                              0.000019
      21     Na       1          8.994818                              0.005182
      22     Na       1          9.002996                             -0.002996
      23     Na       1          9.000115                             -0.000115
      24     Na       1          8.996785                              0.003215
      25     Na       1          8.997211                              0.002789
      26     Na       1          9.013171                             -0.013171
      27     Na       1          8.991603                              0.008397
      28     Na       1          9.009557                             -0.009557
      29     Na       1          8.993455                              0.006545
      30     Na       1          8.996836                              0.003164
      31     Na       1          8.985477                              0.014523
      32     Na       1          9.009724                             -0.009724
      33     Na       1          8.983735                              0.016265
      34     Na       1          9.006836                             -0.006836
      35     Na       1          8.986127                              0.013873
      36     Na       1          9.002360                             -0.002360
      37     Na       1          8.996727                              0.003273
      38     Na       1          9.009403                             -0.009403
      39     Na       1          9.010434                             -0.010434
      40     Na       1          9.006884                             -0.006884
      41     Na       1          8.995214                              0.004786
      42     Na       1          9.001431                             -0.001431
      43     Na       1          8.993722                              0.006278
      44     Na       1          9.004574                             -0.004574
      45     Na       1          8.990441                              0.009559
      46     Na       1          8.997326                              0.002674
      47     Na       1          8.989469                              0.010531
      48     Na       1          9.008620                             -0.008620
      49     Na       1          9.014657                             -0.014657
      50     Na       1          9.004588                             -0.004588
      51     Na       1          9.012568                             -0.012568
      52     Na       1          9.004129                             -0.004129
      53     Na       1          9.010482                             -0.010482
      54     Na       1          9.002119                             -0.002119
      55     Na       1          9.001093                             -0.001093
      56     Na       1          9.001434                             -0.001434
      57     Na       1          8.999477                              0.000523
      58     Na       1          8.990046                              0.009954
      59     Na       1          8.990570                              0.009430
      60     Na       1          9.010570                             -0.010570
      61     Na       1          8.990866                              0.009134
      62     Na       1          8.999900                              0.000100
      63     Na       1          9.010943                             -0.010943
      64     Na       1          9.000350                             -0.000350
      65     Na       1          9.000635                             -0.000635
      66     Na       1          9.004585                             -0.004585
      67     Na       1          8.999731                              0.000269
      68     Na       1          9.000799                             -0.000799
      69     Na       1          9.000085                             -0.000085
      70     Na       1          8.993184                              0.006816
      71     Na       1          8.995694                              0.004306
      72     Na       1          9.006114                             -0.006114
      73     Na       1          8.991193                              0.008807
      74     Na       1          9.005346                             -0.005346
      75     Na       1          8.995415                              0.004585
      76     Na       1          8.998885                              0.001115
      77     Na       1          8.988945                              0.011055
      78     Na       1          9.005794                             -0.005794
      79     Na       1          9.002339                             -0.002339
      80     Na       1          9.008606                             -0.008606
      81     Na       1          8.982377                              0.017623
      82     Na       1          8.996301                              0.003699
      83     Na       1          8.997422                              0.002578
      84     Na       1          9.006237                             -0.006237
      85     Na       1          8.999895                              0.000105
      86     Na       1          9.009191                             -0.009191
      87     Na       1          8.989980                              0.010020
      88     Na       1          8.998140                              0.001860
      89     Na       1          9.003918                             -0.003918
      90     Na       1          9.002915                             -0.002915
      91     Na       1          8.993480                              0.006520
      92     Na       1          9.005881                             -0.005881
      93     Na       1          8.986129                              0.013871
      94     Na       1          9.006471                             -0.006471
      95     Na       1          8.990348                              0.009652
      96     Na       1          8.999354                              0.000646
      97     Na       1          9.001325                             -0.001325
      98     Na       1          9.007793                             -0.007793
      99     Na       1          8.991924                              0.008076
     100     Na       1          9.004104                             -0.004104
     101     Na       1          8.998783                              0.001217
     102     Na       1          8.994523                              0.005477
     103     Na       1          8.996272                              0.003728
     104     Na       1          8.999310                              0.000690
     105     Na       1          8.989900                              0.010100
     106     Na       1          9.013068                             -0.013068
     107     Na       1          9.010234                             -0.010234
     108     Na       1          9.008602                             -0.008602
     109     Na       1          9.001408                             -0.001408
     110     Na       1          8.997270                              0.002730
     111     Na       1          9.014595                             -0.014595
     112     Na       1          9.000247                             -0.000247
     113     Na       1          9.003518                             -0.003518
     114     Na       1          9.011290                             -0.011290
     115     Na       1          8.977873                              0.022127
     116     Na       1          9.007661                             -0.007661
     117     Na       1          9.002657                             -0.002657
     118     Na       1          9.002640                             -0.002640
     119     Na       1          9.001125                             -0.001125
     120     Na       1          9.006259                             -0.006259
     121     Na       1          8.993232                              0.006768
     122     Na       1          9.005742                             -0.005742
     123     Na       1          9.005292                             -0.005292
     124     Na       1          9.007746                             -0.007746
     125     Na       1          9.003307                             -0.003307
     126     Na       1          8.997783                              0.002217
     127     Na       1          8.999813                              0.000187
     128     Na       1          9.002723                             -0.002723
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.008                        -0.008
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.005                        -0.005
     11       Na     1       9.000          8.999                         0.001
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.006                        -0.006
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.006                        -0.006
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.006                        -0.006
     23       Na     1       9.000          9.008                        -0.008
     24       Na     1       9.000          9.002                        -0.002
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.005                        -0.005
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.007                        -0.007
     35       Na     1       9.000          9.006                        -0.006
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.005                        -0.005
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.002                        -0.002
     57       Na     1       9.000          8.998                         0.002
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.000                        -0.000
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.006                        -0.006
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.005                        -0.005
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.003                        -0.003
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.001                        -0.001
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.002                        -0.002
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.006                        -0.006
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.004                        -0.004
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.008                        -0.008
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.007                        -0.007
     84       Na     1       9.000          9.002                        -0.002
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.004                        -0.004
     87       Na     1       9.000          9.005                        -0.005
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.006                        -0.006
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.005                        -0.005
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.006                        -0.006
     97       Na     1       9.000          9.001                        -0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.007                        -0.007
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.005                        -0.005
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.005                        -0.005
    115       Na     1       9.000          9.001                        -0.001
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.000                        -0.000
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                        -0.000
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.002                        -0.002
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.460
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403718106        0.0596281894
  Core density on regular grids:             1151.9948847457       -0.0051152543
  Total charge density on r-space grids:        0.0545129351
  Total charge density g-space grids:           0.0545129351


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577817187025175


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00433471    -0.00287529     0.00072772
      2      1      Na         -0.00298767     0.00102810     0.00139364
      3      1      Na          0.00217873     0.00443015    -0.00189057
      4      1      Na         -0.00053582     0.00164035     0.00409990
      5      1      Na          0.00190972    -0.00526895    -0.00069102
      6      1      Na         -0.00474829     0.00447374    -0.00248274
      7      1      Na          0.00184102     0.00330787     0.00317714
      8      1      Na          0.00364584    -0.00040561     0.00381952
      9      1      Na         -0.00001452     0.00190445    -0.00239877
     10      1      Na         -0.00047469    -0.00057389     0.00278438
     11      1      Na          0.00247470     0.00392480     0.00505669
     12      1      Na          0.00412991     0.00062623    -0.00245573
     13      1      Na          0.00209977    -0.00208495     0.00046256
     14      1      Na          0.00465433    -0.00155133     0.00181969
     15      1      Na         -0.00064709     0.00238662     0.00157037
     16      1      Na         -0.00004680    -0.00427491    -0.00235828
     17      1      Na         -0.00086095     0.00237358    -0.00001441
     18      1      Na          0.00040872    -0.00242087    -0.00235592
     19      1      Na         -0.00317060     0.00122268    -0.00064946
     20      1      Na          0.00388678     0.00251832    -0.00287452
     21      1      Na         -0.00402197     0.00238275    -0.00083685
     22      1      Na         -0.00091560     0.00199890     0.00102602
     23      1      Na         -0.00235206     0.00098531     0.00243767
     24      1      Na         -0.00198559    -0.00136788     0.00017014
     25      1      Na         -0.00099228     0.00377016     0.00393338
     26      1      Na         -0.00269929     0.00123962    -0.00122771
     27      1      Na         -0.00315309     0.00348689    -0.00293594
     28      1      Na         -0.00190254     0.00134122     0.00121416
     29      1      Na         -0.00397558     0.00396960    -0.00399146
     30      1      Na          0.00083029     0.00133628     0.00037473
     31      1      Na         -0.00114778    -0.00162754     0.00157807
     32      1      Na          0.00457962    -0.00378509     0.00079056
     33      1      Na         -0.00066496    -0.00152799    -0.00111051
     34      1      Na         -0.00144535    -0.00310451     0.00495720
     35      1      Na          0.00193345     0.00394362     0.00453943
     36      1      Na          0.00062936    -0.00064500     0.00032099
     37      1      Na         -0.00336032     0.00276720     0.00258627
     38      1      Na          0.00159582     0.00253210    -0.00384087
     39      1      Na          0.00148574    -0.00007440     0.00219842
     40      1      Na          0.00256361     0.00269469    -0.00018941
     41      1      Na         -0.00008485    -0.00005578     0.00481598
     42      1      Na          0.00274678    -0.00121726     0.00293887
     43      1      Na          0.00342653     0.00188726     0.00251013
     44      1      Na         -0.00080700     0.00338694     0.00315658
     45      1      Na         -0.00422856    -0.00553480     0.00340876
     46      1      Na         -0.00002820     0.00228397    -0.00207510
     47      1      Na         -0.00412243    -0.00092289     0.00041044
     48      1      Na         -0.00290920    -0.00303991     0.00177949
     49      1      Na          0.00324903    -0.00097875     0.00183636
     50      1      Na         -0.00417240     0.00235637    -0.00175089
     51      1      Na         -0.00351543     0.00198909     0.00247950
     52      1      Na         -0.00037100    -0.00137257    -0.00042876
     53      1      Na         -0.00336712    -0.00154204     0.00201796
     54      1      Na          0.00123336     0.00087082    -0.00073825
     55      1      Na          0.00408833    -0.00075365    -0.00407330
     56      1      Na         -0.00327484    -0.00255992    -0.00378551
     57      1      Na         -0.00156861     0.00381767     0.00377308
     58      1      Na          0.00220188     0.00247012    -0.00167106
     59      1      Na         -0.00002643     0.00234962    -0.00182999
     60      1      Na         -0.00155094     0.00126780     0.00082166
     61      1      Na          0.00316034     0.00399648     0.00097099
     62      1      Na         -0.00273456    -0.00136993     0.00024199
     63      1      Na         -0.00108633    -0.00058458     0.00057914
     64      1      Na          0.00167841     0.00587137     0.00403032
     65      1      Na         -0.00299006     0.00198832     0.00169233
     66      1      Na          0.00075416    -0.00404588    -0.00120815
     67      1      Na         -0.00483404     0.00434358    -0.00143983
     68      1      Na         -0.00200777     0.00439147     0.00576559
     69      1      Na         -0.00251949    -0.00046281     0.00004839
     70      1      Na          0.00146154    -0.00217953     0.00349486
     71      1      Na          0.00416262     0.00198106    -0.00384210
     72      1      Na          0.00313226    -0.00322315     0.00258503
     73      1      Na         -0.00417798    -0.00353571    -0.00439589
     74      1      Na          0.00327745    -0.00357250    -0.00384004
     75      1      Na         -0.00348466     0.00357509     0.00217875
     76      1      Na         -0.00489097    -0.00293039     0.00100526
     77      1      Na         -0.00186991     0.00229041     0.00148716
     78      1      Na          0.00275523     0.00042689     0.00221969
     79      1      Na         -0.00184720    -0.00024343    -0.00027074
     80      1      Na         -0.00030614    -0.00001639     0.00255827
     81      1      Na          0.00243916     0.00247673     0.00080315
     82      1      Na         -0.00108816    -0.00243315    -0.00241413
     83      1      Na         -0.00300653    -0.00372975     0.00208502
     84      1      Na          0.00254037    -0.00131076     0.00309053
     85      1      Na         -0.00142048     0.00119625     0.00251723
     86      1      Na         -0.00006796    -0.00297288     0.00141703
     87      1      Na          0.00288380     0.00483744     0.00330311
     88      1      Na          0.00306594    -0.00532594    -0.00483471
     89      1      Na          0.00378161    -0.00074126    -0.00128206
     90      1      Na         -0.00112361    -0.00361829     0.00015034
     91      1      Na          0.00420839     0.00180767    -0.00006062
     92      1      Na         -0.00349970     0.00031349     0.00085207
     93      1      Na          0.00149173     0.00163578    -0.00029322
     94      1      Na         -0.00029298    -0.00505936    -0.00278402
     95      1      Na         -0.00079582    -0.00009097    -0.00122372
     96      1      Na         -0.00135376    -0.00083504    -0.00239852
     97      1      Na          0.00463096    -0.00294422     0.00341315
     98      1      Na         -0.00164545     0.00404315    -0.00361860
     99      1      Na          0.00301507    -0.00388051     0.00220277
    100      1      Na          0.00135837    -0.00320537     0.00031781
    101      1      Na         -0.00021180    -0.00335249     0.00172227
    102      1      Na          0.00056702    -0.00449687     0.00063389
    103      1      Na         -0.00055015    -0.00065592     0.00060264
    104      1      Na         -0.00082486     0.00092380     0.00203578
    105      1      Na          0.00083922     0.00125664     0.00137509
    106      1      Na         -0.00430531    -0.00287733    -0.00320656
    107      1      Na          0.00201244     0.00017887    -0.00202073
    108      1      Na         -0.00539712     0.00107300    -0.00214080
    109      1      Na          0.00402782     0.00156775     0.00429662
    110      1      Na         -0.00066932     0.00156565    -0.00024291
    111      1      Na          0.00101840     0.00169215     0.00203528
    112      1      Na         -0.00249661    -0.00192020     0.00379605
    113      1      Na         -0.00210819     0.00453667    -0.00106099
    114      1      Na         -0.00137449    -0.00263303     0.00127437
    115      1      Na          0.00270240     0.00009423     0.00236577
    116      1      Na          0.00394776     0.00313598     0.00175227
    117      1      Na          0.00200640    -0.00089328     0.00110370
    118      1      Na          0.00548162     0.00328463    -0.00021865
    119      1      Na          0.00300600     0.00506354    -0.00451722
    120      1      Na         -0.00266118    -0.00375458    -0.00162473
    121      1      Na         -0.00202144     0.00210053    -0.00390532
    122      1      Na          0.00314478    -0.00290031    -0.00247096
    123      1      Na          0.00099577    -0.00245177    -0.00023457
    124      1      Na         -0.00231533     0.00201447     0.00494211
    125      1      Na         -0.00356210    -0.00050630     0.00403365
    126      1      Na         -0.00028194     0.00153878    -0.00089643
    127      1      Na         -0.00174643     0.00251345     0.00008109
    128      1      Na         -0.00203087    -0.00122863    -0.00078338
 SUM OF ATOMIC FORCES          -0.01872490     0.02713193     0.05616133     0.06512188

 Centre of mass motion (COM):                            x =        0.0000086895
                                                         y =        0.0000082540
                                                         z =        0.0000065540

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               35
 TIME [fs]                    =                                        17.500000
 CONSERVED QUANTITY [hartree] =                              -0.603735825368E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      304.05               260.40
 ENERGY DRIFT PER ATOM [K]    =          0.837836102035E+01   0.227327482569E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757781719E+04  -0.603757235656E+04
 KINETIC ENERGY [hartree]     =          0.209756480424E+00   0.203823303972E+00
 TEMPERATURE [K]              =                     347.694              337.859
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4226
              Total number of matrix elements:                            342306
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               85
              Average number of matrix element:                             5349
              Maximum number of matrix elements:                            6885


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4034
              Percentage non-zero blocks:                                  48.86
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               77
              Average number of matrix elements per CPU:                    5116
              Maximum number of matrix elements per CPU:                    6247

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403606148        0.0596393852
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545244793
  Total charge density g-space grids:           0.0545244793

     1 Broy./Diag. 0.10E+00    4.7     0.01999594     -6037.5724861309 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403605569        0.0596394431
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545245372
  Total charge density g-space grids:           0.0545245372

     2 Broy./Diag. 0.10E+00    6.8     0.00009674     -6037.6001430521 -2.77E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403600505        0.0596399495
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545250436
  Total charge density g-space grids:           0.0545250436

     3 Broy./Diag. 0.10E+00    7.7     0.00081282     -6037.5826056088  1.75E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403600152        0.0596399848
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545250789
  Total charge density g-space grids:           0.0545250789

     4 Broy./Diag. 0.10E+00    8.1     0.00010725     -6037.5758390668  6.77E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599404        0.0596400596
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251537
  Total charge density g-space grids:           0.0545251537

     5 Broy./Diag. 0.10E+00    8.7     0.00029205     -6037.5746247224  1.21E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599414        0.0596400586
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251527
  Total charge density g-space grids:           0.0545251527

     6 Broy./Diag. 0.10E+00    9.5     0.00016226     -6037.5754096329 -7.85E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599496        0.0596400504
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251445
  Total charge density g-space grids:           0.0545251445

     7 Broy./Diag. 0.10E+00   10.4     0.00019588     -6037.5772457848 -1.84E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599637        0.0596400363
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251304
  Total charge density g-space grids:           0.0545251304

     8 Broy./Diag. 0.10E+00   11.5     0.00004178     -6037.5777566273 -5.11E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599982        0.0596400018
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545250959
  Total charge density g-space grids:           0.0545250959

     9 Broy./Diag. 0.10E+00   12.8     0.00009761     -6037.5774984669  2.58E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599970        0.0596400030
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545250971
  Total charge density g-space grids:           0.0545250971

    10 Broy./Diag. 0.10E+00   14.2     0.00000656     -6037.5775720695 -7.36E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599877        0.0596400123
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251064
  Total charge density g-space grids:           0.0545251064

    11 Broy./Diag. 0.10E+00   14.2     0.00003405     -6037.5775496109  2.25E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599870        0.0596400130
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251071
  Total charge density g-space grids:           0.0545251071

    12 Broy./Diag. 0.10E+00   14.2     0.00000408     -6037.5775898624 -4.03E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599860        0.0596400140
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251081
  Total charge density g-space grids:           0.0545251081

    13 Broy./Diag. 0.10E+00   14.2     0.00000871     -6037.5776191106 -2.92E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599871        0.0596400129
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251070
  Total charge density g-space grids:           0.0545251070

    14 Broy./Diag. 0.10E+00   14.2     0.00000564     -6037.5776321063 -1.30E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599878        0.0596400122
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251063
  Total charge density g-space grids:           0.0545251063

    15 Broy./Diag. 0.10E+00   14.2     0.00000366     -6037.5776286395  3.47E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599879        0.0596400121
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251062
  Total charge density g-space grids:           0.0545251062

    16 Broy./Diag. 0.10E+00   14.3     0.00000206     -6037.5776116242  1.70E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599881        0.0596400119
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251060
  Total charge density g-space grids:           0.0545251060

    17 Broy./Diag. 0.10E+00   14.2     0.00000328     -6037.5775875027  2.41E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599880        0.0596400120
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251061
  Total charge density g-space grids:           0.0545251061

    18 Broy./Diag. 0.10E+00   14.2     0.00000028     -6037.5775784911  9.01E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599874        0.0596400126
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251067
  Total charge density g-space grids:           0.0545251067

    19 Broy./Diag. 0.10E+00   14.3     0.00000123     -6037.5775849270 -6.44E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599874        0.0596400126
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251067
  Total charge density g-space grids:           0.0545251067

    20 Broy./Diag. 0.10E+00   14.2     0.00000011     -6037.5775856448 -7.18E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599875        0.0596400125
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251066
  Total charge density g-space grids:           0.0545251066

    21 Broy./Diag. 0.10E+00   14.2     0.00000031     -6037.5775860337 -3.89E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599876        0.0596400124
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251065
  Total charge density g-space grids:           0.0545251065

    22 Broy./Diag. 0.10E+00   14.2     0.00000017     -6037.5775856796  3.54E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599877        0.0596400123
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251064
  Total charge density g-space grids:           0.0545251064

    23 Broy./Diag. 0.10E+00   14.2     0.00000011     -6037.5775854064  2.73E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599876        0.0596400124
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251065
  Total charge density g-space grids:           0.0545251065

    24 Broy./Diag. 0.10E+00   14.2     0.00000007     -6037.5775854031  3.24E-09

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9403599876        0.0596400124
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251065
  Total charge density g-space grids:           0.0545251065

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.77413341749343
  Hartree energy:                                            3418.75421911626700
  Exchange-correlation energy:                               -901.45606334398940
  Electronic entropic energy:                                  -0.01912970753353
  Fermi energy:                                                 0.04203077792864

  Total energy:                                             -6037.57758540310806

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.985733                              0.014267
       2     Na       1          9.011595                             -0.011595
       3     Na       1          9.001767                             -0.001767
       4     Na       1          9.020533                             -0.020533
       5     Na       1          8.972435                              0.027565
       6     Na       1          9.006005                             -0.006005
       7     Na       1          8.993287                              0.006713
       8     Na       1          9.010529                             -0.010529
       9     Na       1          8.999183                              0.000817
      10     Na       1          8.995889                              0.004111
      11     Na       1          8.988948                              0.011052
      12     Na       1          8.991934                              0.008066
      13     Na       1          9.008514                             -0.008514
      14     Na       1          8.991621                              0.008379
      15     Na       1          9.007927                             -0.007927
      16     Na       1          8.976258                              0.023742
      17     Na       1          8.983845                              0.016155
      18     Na       1          9.008555                             -0.008555
      19     Na       1          9.000107                             -0.000107
      20     Na       1          9.000681                             -0.000681
      21     Na       1          8.995701                              0.004299
      22     Na       1          9.000049                             -0.000049
      23     Na       1          9.006691                             -0.006691
      24     Na       1          8.973036                              0.026964
      25     Na       1          8.998681                              0.001319
      26     Na       1          9.013395                             -0.013395
      27     Na       1          8.991967                              0.008033
      28     Na       1          9.009426                             -0.009426
      29     Na       1          8.993770                              0.006230
      30     Na       1          8.996398                              0.003602
      31     Na       1          8.993252                              0.006748
      32     Na       1          9.011435                             -0.011435
      33     Na       1          8.983742                              0.016258
      34     Na       1          9.006935                             -0.006935
      35     Na       1          8.985859                              0.014141
      36     Na       1          9.003704                             -0.003704
      37     Na       1          8.996768                              0.003232
      38     Na       1          9.010293                             -0.010293
      39     Na       1          9.012160                             -0.012160
      40     Na       1          9.007661                             -0.007661
      41     Na       1          8.995556                              0.004444
      42     Na       1          8.999800                              0.000200
      43     Na       1          8.994636                              0.005364
      44     Na       1          9.004086                             -0.004086
      45     Na       1          8.990071                              0.009929
      46     Na       1          8.999129                              0.000871
      47     Na       1          8.988661                              0.011339
      48     Na       1          9.008352                             -0.008352
      49     Na       1          9.022266                             -0.022266
      50     Na       1          8.993222                              0.006778
      51     Na       1          9.014598                             -0.014598
      52     Na       1          9.005859                             -0.005859
      53     Na       1          9.010540                             -0.010540
      54     Na       1          9.002133                             -0.002133
      55     Na       1          9.003109                             -0.003109
      56     Na       1          9.005956                             -0.005956
      57     Na       1          9.003628                             -0.003628
      58     Na       1          8.990648                              0.009352
      59     Na       1          8.992029                              0.007971
      60     Na       1          9.010619                             -0.010619
      61     Na       1          8.990335                              0.009665
      62     Na       1          9.000537                             -0.000537
      63     Na       1          9.013501                             -0.013501
      64     Na       1          9.005587                             -0.005587
      65     Na       1          8.998425                              0.001575
      66     Na       1          9.004865                             -0.004865
      67     Na       1          9.001034                             -0.001034
      68     Na       1          8.985930                              0.014070
      69     Na       1          9.001726                             -0.001726
      70     Na       1          8.979349                              0.020651
      71     Na       1          8.985871                              0.014129
      72     Na       1          9.007209                             -0.007209
      73     Na       1          8.992174                              0.007826
      74     Na       1          8.994555                              0.005445
      75     Na       1          8.996481                              0.003519
      76     Na       1          8.999325                              0.000675
      77     Na       1          8.995549                              0.004451
      78     Na       1          8.995848                              0.004152
      79     Na       1          9.004404                             -0.004404
      80     Na       1          9.010496                             -0.010496
      81     Na       1          8.989052                              0.010948
      82     Na       1          8.994701                              0.005299
      83     Na       1          9.002409                             -0.002409
      84     Na       1          9.006356                             -0.006356
      85     Na       1          9.000382                             -0.000382
      86     Na       1          9.009464                             -0.009464
      87     Na       1          8.991183                              0.008817
      88     Na       1          8.999077                              0.000923
      89     Na       1          8.992937                              0.007063
      90     Na       1          9.003866                             -0.003866
      91     Na       1          8.994091                              0.005909
      92     Na       1          9.005457                             -0.005457
      93     Na       1          8.986091                              0.013909
      94     Na       1          9.009888                             -0.009888
      95     Na       1          8.986968                              0.013032
      96     Na       1          9.004616                             -0.004616
      97     Na       1          9.001489                             -0.001489
      98     Na       1          9.007487                             -0.007487
      99     Na       1          8.994077                              0.005923
     100     Na       1          8.994523                              0.005477
     101     Na       1          9.005106                             -0.005106
     102     Na       1          8.992082                              0.007918
     103     Na       1          8.999374                              0.000626
     104     Na       1          8.998858                              0.001142
     105     Na       1          8.991123                              0.008877
     106     Na       1          9.015211                             -0.015211
     107     Na       1          9.013177                             -0.013177
     108     Na       1          9.009624                             -0.009624
     109     Na       1          9.013325                             -0.013325
     110     Na       1          9.001005                             -0.001005
     111     Na       1          9.016188                             -0.016188
     112     Na       1          8.999907                              0.000093
     113     Na       1          9.004442                             -0.004442
     114     Na       1          9.011914                             -0.011914
     115     Na       1          8.978182                              0.021818
     116     Na       1          9.007695                             -0.007695
     117     Na       1          9.004405                             -0.004405
     118     Na       1          8.990911                              0.009089
     119     Na       1          9.002623                             -0.002623
     120     Na       1          9.005818                             -0.005818
     121     Na       1          8.994815                              0.005185
     122     Na       1          9.005136                             -0.005136
     123     Na       1          9.004859                             -0.004859
     124     Na       1          9.009707                             -0.009707
     125     Na       1          9.004400                             -0.004400
     126     Na       1          8.999250                              0.000750
     127     Na       1          9.000135                             -0.000135
     128     Na       1          9.002244                             -0.002244
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.008                        -0.008
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.999                         0.001
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.006                        -0.006
     15       Na     1       9.000          9.004                        -0.004
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.007                        -0.007
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.003                        -0.003
     22       Na     1       9.000          9.007                        -0.007
     23       Na     1       9.000          9.008                        -0.008
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.004                        -0.004
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.005                        -0.005
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.007                        -0.007
     35       Na     1       9.000          9.006                        -0.006
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.002                        -0.002
     57       Na     1       9.000          8.998                         0.002
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.002                        -0.002
     62       Na     1       9.000          9.000                         0.000
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.007                        -0.007
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.005                        -0.005
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.003                        -0.003
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.001                        -0.001
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.002                        -0.002
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.002                        -0.002
     79       Na     1       9.000          9.004                        -0.004
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.008                        -0.008
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.008                        -0.008
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.006                        -0.006
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.005                        -0.005
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.004                        -0.004
     96       Na     1       9.000          9.006                        -0.006
     97       Na     1       9.000          9.001                        -0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.007                        -0.007
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.006                        -0.006
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.005                        -0.005
    115       Na     1       9.000          9.001                        -0.001
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.000                        -0.000
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                        -0.000
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          9.001                        -0.001
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.461
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9403599876        0.0596400124
  Core density on regular grids:             1151.9948850941       -0.0051149059
  Total charge density on r-space grids:        0.0545251065
  Total charge density g-space grids:           0.0545251065


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577585796283529


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00477031    -0.00254466     0.00096153
      2      1      Na         -0.00328067     0.00126326     0.00165864
      3      1      Na          0.00237135     0.00473127    -0.00148923
      4      1      Na         -0.00136608     0.00216449     0.00384971
      5      1      Na          0.00117234    -0.00494535    -0.00089308
      6      1      Na         -0.00514167     0.00489243    -0.00304641
      7      1      Na          0.00165100     0.00354467     0.00284188
      8      1      Na          0.00427111     0.00006725    -0.00600785
      9      1      Na          0.00048622     0.00150926    -0.00204929
     10      1      Na         -0.00024808    -0.00176971     0.00350098
     11      1      Na          0.00273170     0.00329656     0.00526508
     12      1      Na          0.00384282     0.00081265    -0.00194607
     13      1      Na          0.00191158    -0.00231239     0.00092438
     14      1      Na         -0.00470742    -0.00138768     0.00141483
     15      1      Na         -0.00047769     0.00177467     0.00139837
     16      1      Na         -0.00080711    -0.00452939    -0.00255250
     17      1      Na         -0.00070354     0.00288034    -0.00047266
     18      1      Na          0.00062818    -0.00266722    -0.00263110
     19      1      Na         -0.00340727     0.00106790    -0.00048985
     20      1      Na          0.00420546     0.00216880    -0.00316050
     21      1      Na         -0.00431852     0.00226497    -0.00158539
     22      1      Na         -0.00051073     0.00187928     0.00129881
     23      1      Na         -0.00292588     0.00079841     0.00275111
     24      1      Na         -0.00062813    -0.00080594     0.00002919
     25      1      Na         -0.00056062     0.00343172     0.00411870
     26      1      Na         -0.00328955     0.00083580    -0.00176886
     27      1      Na         -0.00344027     0.00408767    -0.00319417
     28      1      Na         -0.00212854     0.00121151     0.00105887
     29      1      Na         -0.00327941     0.00385035    -0.00421479
     30      1      Na          0.00031300     0.00118786     0.00060093
     31      1      Na         -0.00091166    -0.00213073     0.00129936
     32      1      Na         -0.00554561    -0.00412177     0.00036200
     33      1      Na         -0.00141235    -0.00194955    -0.00155052
     34      1      Na         -0.00164822    -0.00270304    -0.00461053
     35      1      Na          0.00117544     0.00363868     0.00475865
     36      1      Na          0.00105655    -0.00027031     0.00014289
     37      1      Na         -0.00270600     0.00235874     0.00279314
     38      1      Na          0.00185104     0.00182556    -0.00401258
     39      1      Na          0.00133203     0.00010839     0.00206481
     40      1      Na          0.00313204     0.00254794    -0.00039074
     41      1      Na         -0.00028977    -0.00025198    -0.00397448
     42      1      Na          0.00299726    -0.00080012     0.00318987
     43      1      Na          0.00366955     0.00217134     0.00270793
     44      1      Na         -0.00106888     0.00364632     0.00302008
     45      1      Na         -0.00346068    -0.00479916     0.00321283
     46      1      Na          0.00020654     0.00248855    -0.00173479
     47      1      Na         -0.00437851    -0.00115434     0.00122081
     48      1      Na         -0.00320930    -0.00373532     0.00158949
     49      1      Na          0.00385350    -0.00074114     0.00207296
     50      1      Na         -0.00489450     0.00314530    -0.00199362
     51      1      Na         -0.00371628     0.00182373     0.00229991
     52      1      Na         -0.00081280    -0.00099176    -0.00089292
     53      1      Na         -0.00364404    -0.00229652     0.00165440
     54      1      Na          0.00108110     0.00067850    -0.00089382
     55      1      Na         -0.00524760    -0.00051397    -0.00340480
     56      1      Na         -0.00292639    -0.00213740    -0.00361792
     57      1      Na         -0.00100514     0.00362170     0.00404267
     58      1      Na          0.00159869     0.00266808    -0.00215421
     59      1      Na         -0.00018446     0.00220229    -0.00237940
     60      1      Na         -0.00174291     0.00148811     0.00101530
     61      1      Na          0.00335143     0.00373126     0.00051350
     62      1      Na         -0.00291506    -0.00096576     0.00007307
     63      1      Na         -0.00100195    -0.00082792     0.00078821
     64      1      Na          0.00123550    -0.00392756     0.00368916
     65      1      Na         -0.00265784     0.00158653     0.00212915
     66      1      Na          0.00058946    -0.00374818    -0.00164373
     67      1      Na         -0.00442656     0.00401078    -0.00086468
     68      1      Na         -0.00244370     0.00356132     0.00466018
     69      1      Na         -0.00270726    -0.00062220    -0.00010421
     70      1      Na          0.00065505    -0.00240265     0.00477834
     71      1      Na          0.00396360     0.00206757    -0.00515458
     72      1      Na          0.00296727    -0.00289231     0.00279871
     73      1      Na         -0.00449181    -0.00292432    -0.00468982
     74      1      Na          0.00407161    -0.00464377    -0.00351948
     75      1      Na         -0.00313625     0.00386059     0.00244938
     76      1      Na         -0.00455180    -0.00225968     0.00122711
     77      1      Na         -0.00146973     0.00273468     0.00084255
     78      1      Na          0.00308096     0.00069869     0.00325142
     79      1      Na         -0.00199958    -0.00014638     0.00011098
     80      1      Na         -0.00048219    -0.00075893     0.00280103
     81      1      Na          0.00265639     0.00216711     0.00008285
     82      1      Na         -0.00045787    -0.00257334    -0.00209791
     83      1      Na         -0.00280854    -0.00307508     0.00186732
     84      1      Na          0.00280845    -0.00178190     0.00285000
     85      1      Na         -0.00103981     0.00137996     0.00273051
     86      1      Na          0.00016180    -0.00320070     0.00105057
     87      1      Na          0.00273972     0.00414546     0.00306170
     88      1      Na          0.00268724    -0.00496445    -0.00509339
     89      1      Na          0.00322012    -0.00160589    -0.00045292
     90      1      Na         -0.00094297    -0.00385224     0.00036802
     91      1      Na          0.00444380     0.00161753     0.00032886
     92      1      Na         -0.00373097     0.00012728     0.00065970
     93      1      Na          0.00166527     0.00150977     0.00041297
     94      1      Na         -0.00007293     0.00430584    -0.00235598
     95      1      Na         -0.00039962    -0.00024691    -0.00165596
     96      1      Na         -0.00154151    -0.00101163    -0.00227745
     97      1      Na          0.00434245    -0.00321023     0.00402914
     98      1      Na         -0.00183087     0.00374389    -0.00318988
     99      1      Na          0.00284332    -0.00408836     0.00210215
    100      1      Na          0.00159610    -0.00288708    -0.00030522
    101      1      Na          0.00021987    -0.00301171     0.00192827
    102      1      Na          0.00013392    -0.00420126     0.00082897
    103      1      Na         -0.00073292    -0.00023946     0.00076359
    104      1      Na         -0.00100651     0.00114300     0.00189480
    105      1      Na         -0.00016732     0.00094284     0.00123248
    106      1      Na         -0.00370151    -0.00315832    -0.00376407
    107      1      Na          0.00164464     0.00093681    -0.00248912
    108      1      Na         -0.00468235     0.00066553    -0.00198146
    109      1      Na          0.00385691     0.00137946     0.00398063
    110      1      Na         -0.00112592     0.00179994    -0.00065985
    111      1      Na          0.00060487     0.00108123     0.00222118
    112      1      Na         -0.00305949    -0.00239934     0.00352354
    113      1      Na         -0.00110664     0.00481824    -0.00088313
    114      1      Na         -0.00155600    -0.00244831     0.00093678
    115      1      Na          0.00351857    -0.00037853     0.00318044
    116      1      Na          0.00363214     0.00299753     0.00229844
    117      1      Na          0.00187270    -0.00049882     0.00134415
    118      1      Na          0.00469440     0.00290310    -0.00085423
    119      1      Na          0.00280020     0.00462668    -0.00386610
    120      1      Na         -0.00313808    -0.00347199    -0.00185535
    121      1      Na         -0.00227265     0.00234439    -0.00422651
    122      1      Na          0.00299779    -0.00251928    -0.00263845
    123      1      Na          0.00081117    -0.00211117    -0.00007142
    124      1      Na         -0.00252831     0.00133895    -0.00456170
    125      1      Na         -0.00320430    -0.00073277     0.00430108
    126      1      Na         -0.00071381     0.00173428    -0.00134148
    127      1      Na         -0.00136726     0.00298772     0.00053024
    128      1      Na         -0.00222113    -0.00104497    -0.00094234
 SUM OF ATOMIC FORCES          -0.04154377     0.02268947     0.01708879     0.05032617

 Centre of mass motion (COM):                            x =        0.0000085085
                                                         y =        0.0000082886
                                                         z =        0.0000066464

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               36
 TIME [fs]                    =                                        18.000000
 CONSERVED QUANTITY [hartree] =                              -0.603735804040E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      304.11               261.61
 ENERGY DRIFT PER ATOM [K]    =          0.890452111758E+01   0.245747611158E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757758580E+04  -0.603757250182E+04
 KINETIC ENERGY [hartree]     =          0.206625153907E+00   0.203901133137E+00
 TEMPERATURE [K]              =                     342.504              337.988
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4226
              Total number of matrix elements:                            342306
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               85
              Average number of matrix element:                             5349
              Maximum number of matrix elements:                            6885


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4034
              Percentage non-zero blocks:                                  48.86
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               77
              Average number of matrix elements per CPU:                    5116
              Maximum number of matrix elements per CPU:                    6247

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402829338        0.0597170662
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0545997004
  Total charge density g-space grids:           0.0545997004

     1 Broy./Diag. 0.10E+00    5.0     0.02148913     -6037.5714422462 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402827906        0.0597172094
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0545998436
  Total charge density g-space grids:           0.0545998436

     2 Broy./Diag. 0.10E+00    6.8     0.00012897     -6037.5981429650 -2.67E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402817300        0.0597182700
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546009043
  Total charge density g-space grids:           0.0546009043

     3 Broy./Diag. 0.10E+00    7.7     0.00088468     -6037.5839786952  1.42E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402815697        0.0597184303
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546010646
  Total charge density g-space grids:           0.0546010646

     4 Broy./Diag. 0.10E+00    8.1     0.00015601     -6037.5773858165  6.59E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402813401        0.0597186599
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546012942
  Total charge density g-space grids:           0.0546012942

     5 Broy./Diag. 0.10E+00    8.7     0.00026859     -6037.5744923632  2.89E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402813612        0.0597186388
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546012731
  Total charge density g-space grids:           0.0546012731

     6 Broy./Diag. 0.10E+00    9.5     0.00010139     -6037.5744238294  6.85E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814368        0.0597185632
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011974
  Total charge density g-space grids:           0.0546011974

     7 Broy./Diag. 0.10E+00   10.4     0.00025080     -6037.5766686664 -2.24E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814459        0.0597185541
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011884
  Total charge density g-space grids:           0.0546011884

     8 Broy./Diag. 0.10E+00   11.5     0.00001753     -6037.5774977950 -8.29E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814795        0.0597185205
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011548
  Total charge density g-space grids:           0.0546011548

     9 Broy./Diag. 0.10E+00   12.8     0.00007457     -6037.5771828914  3.15E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814776        0.0597185224
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011566
  Total charge density g-space grids:           0.0546011566

    10 Broy./Diag. 0.10E+00   14.2     0.00000663     -6037.5772495474 -6.67E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814669        0.0597185331
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011674
  Total charge density g-space grids:           0.0546011674

    11 Broy./Diag. 0.10E+00   14.2     0.00002798     -6037.5772093191  4.02E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814641        0.0597185359
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011701
  Total charge density g-space grids:           0.0546011701

    12 Broy./Diag. 0.10E+00   14.2     0.00001027     -6037.5772402361 -3.09E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814621        0.0597185379
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011722
  Total charge density g-space grids:           0.0546011722

    13 Broy./Diag. 0.10E+00   14.2     0.00001039     -6037.5772643906 -2.42E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814643        0.0597185357
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011699
  Total charge density g-space grids:           0.0546011699

    14 Broy./Diag. 0.10E+00   14.2     0.00000489     -6037.5772824118 -1.80E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814664        0.0597185336
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011679
  Total charge density g-space grids:           0.0546011679

    15 Broy./Diag. 0.10E+00   14.2     0.00000421     -6037.5772854155 -3.00E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814664        0.0597185336
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011679
  Total charge density g-space grids:           0.0546011679

    16 Broy./Diag. 0.10E+00   14.3     0.00000137     -6037.5772722574  1.32E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814662        0.0597185338
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011680
  Total charge density g-space grids:           0.0546011680

    17 Broy./Diag. 0.10E+00   14.2     0.00000399     -6037.5772486736  2.36E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814661        0.0597185339
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011682
  Total charge density g-space grids:           0.0546011682

    18 Broy./Diag. 0.10E+00   14.2     0.00000031     -6037.5772377276  1.09E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814656        0.0597185344
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011687
  Total charge density g-space grids:           0.0546011687

    19 Broy./Diag. 0.10E+00   14.2     0.00000117     -6037.5772410202 -3.29E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814656        0.0597185344
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011687
  Total charge density g-space grids:           0.0546011687

    20 Broy./Diag. 0.10E+00   14.2     0.00000017     -6037.5772417252 -7.05E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814656        0.0597185344
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011686
  Total charge density g-space grids:           0.0546011686

    21 Broy./Diag. 0.10E+00   14.2     0.00000026     -6037.5772431355 -1.41E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814658        0.0597185342
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011685
  Total charge density g-space grids:           0.0546011685

    22 Broy./Diag. 0.10E+00   14.2     0.00000021     -6037.5772434743 -3.39E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814658        0.0597185342
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011684
  Total charge density g-space grids:           0.0546011684

    23 Broy./Diag. 0.10E+00   14.2     0.00000016     -6037.5772436656 -1.91E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814658        0.0597185342
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011684
  Total charge density g-space grids:           0.0546011684

    24 Broy./Diag. 0.10E+00   14.2     0.00000004     -6037.5772437291 -6.36E-08

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9402814658        0.0597185342
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011684
  Total charge density g-space grids:           0.0546011684

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.77835755244314
  Hartree energy:                                            3418.75146620098621
  Exchange-correlation energy:                               -901.45725482195189
  Electronic entropic energy:                                  -0.01906777495041
  Fermi energy:                                                 0.04200037003119

  Total energy:                                             -6037.57724372911071

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.986192                              0.013808
       2     Na       1          9.012749                             -0.012749
       3     Na       1          9.001929                             -0.001929
       4     Na       1          9.020711                             -0.020711
       5     Na       1          8.971692                              0.028308
       6     Na       1          9.007652                             -0.007652
       7     Na       1          8.993389                              0.006611
       8     Na       1          9.013150                             -0.013150
       9     Na       1          9.007611                             -0.007611
      10     Na       1          8.988724                              0.011276
      11     Na       1          8.990942                              0.009058
      12     Na       1          8.993039                              0.006961
      13     Na       1          9.007376                             -0.007376
      14     Na       1          9.003789                             -0.003789
      15     Na       1          8.985800                              0.014200
      16     Na       1          8.978557                              0.021443
      17     Na       1          8.992994                              0.007006
      18     Na       1          9.000677                             -0.000677
      19     Na       1          9.011388                             -0.011388
      20     Na       1          8.999960                              0.000040
      21     Na       1          8.985922                              0.014078
      22     Na       1          9.003926                             -0.003926
      23     Na       1          9.002379                             -0.002379
      24     Na       1          8.963033                              0.036967
      25     Na       1          9.005438                             -0.005438
      26     Na       1          9.015249                             -0.015249
      27     Na       1          8.999696                              0.000304
      28     Na       1          9.009416                             -0.009416
      29     Na       1          8.995488                              0.004512
      30     Na       1          8.996571                              0.003429
      31     Na       1          8.998829                              0.001171
      32     Na       1          9.008042                             -0.008042
      33     Na       1          8.983297                              0.016703
      34     Na       1          9.007224                             -0.007224
      35     Na       1          8.985098                              0.014902
      36     Na       1          9.003027                             -0.003027
      37     Na       1          8.996737                              0.003263
      38     Na       1          9.009712                             -0.009712
      39     Na       1          9.012115                             -0.012115
      40     Na       1          9.007706                             -0.007706
      41     Na       1          8.995777                              0.004223
      42     Na       1          8.999449                              0.000551
      43     Na       1          8.995745                              0.004255
      44     Na       1          9.003723                             -0.003723
      45     Na       1          8.989595                              0.010405
      46     Na       1          9.000174                             -0.000174
      47     Na       1          8.987952                              0.012048
      48     Na       1          9.009266                             -0.009266
      49     Na       1          9.027653                             -0.027653
      50     Na       1          8.993003                              0.006997
      51     Na       1          9.016532                             -0.016532
      52     Na       1          9.005845                             -0.005845
      53     Na       1          9.014094                             -0.014094
      54     Na       1          9.002912                             -0.002912
      55     Na       1          8.992644                              0.007356
      56     Na       1          9.006783                             -0.006783
      57     Na       1          9.005231                             -0.005231
      58     Na       1          8.990456                              0.009544
      59     Na       1          8.992489                              0.007511
      60     Na       1          9.011545                             -0.011545
      61     Na       1          8.990216                              0.009784
      62     Na       1          9.000012                             -0.000012
      63     Na       1          9.014259                             -0.014259
      64     Na       1          9.005523                             -0.005523
      65     Na       1          8.999121                              0.000879
      66     Na       1          9.005208                             -0.005208
      67     Na       1          9.000994                             -0.000994
      68     Na       1          8.986146                              0.013854
      69     Na       1          9.001984                             -0.001984
      70     Na       1          8.979104                              0.020896
      71     Na       1          8.985648                              0.014352
      72     Na       1          9.006583                             -0.006583
      73     Na       1          8.992736                              0.007264
      74     Na       1          8.996428                              0.003572
      75     Na       1          8.995638                              0.004362
      76     Na       1          8.998736                              0.001264
      77     Na       1          8.995242                              0.004758
      78     Na       1          8.995949                              0.004051
      79     Na       1          9.004373                             -0.004373
      80     Na       1          9.010530                             -0.010530
      81     Na       1          8.988828                              0.011172
      82     Na       1          8.995247                              0.004753
      83     Na       1          9.003209                             -0.003209
      84     Na       1          9.008285                             -0.008285
      85     Na       1          9.000071                             -0.000071
      86     Na       1          9.009043                             -0.009043
      87     Na       1          8.990885                              0.009115
      88     Na       1          8.998815                              0.001185
      89     Na       1          8.992320                              0.007680
      90     Na       1          9.002849                             -0.002849
      91     Na       1          8.994286                              0.005714
      92     Na       1          9.005173                             -0.005173
      93     Na       1          8.985428                              0.014572
      94     Na       1          9.009828                             -0.009828
      95     Na       1          8.987610                              0.012390
      96     Na       1          9.005014                             -0.005014
      97     Na       1          9.002744                             -0.002744
      98     Na       1          9.007087                             -0.007087
      99     Na       1          8.993661                              0.006339
     100     Na       1          8.994416                              0.005584
     101     Na       1          9.004978                             -0.004978
     102     Na       1          8.993893                              0.006107
     103     Na       1          9.000605                             -0.000605
     104     Na       1          9.002826                             -0.002826
     105     Na       1          8.993475                              0.006525
     106     Na       1          8.999482                              0.000518
     107     Na       1          9.014514                             -0.014514
     108     Na       1          9.010311                             -0.010311
     109     Na       1          9.013533                             -0.013533
     110     Na       1          9.008367                             -0.008367
     111     Na       1          9.019656                             -0.019656
     112     Na       1          8.990520                              0.009480
     113     Na       1          9.006036                             -0.006036
     114     Na       1          9.005676                             -0.005676
     115     Na       1          8.984353                              0.015647
     116     Na       1          8.985463                              0.014537
     117     Na       1          9.007922                             -0.007922
     118     Na       1          8.991828                              0.008172
     119     Na       1          9.003529                             -0.003529
     120     Na       1          9.006083                             -0.006083
     121     Na       1          8.995344                              0.004656
     122     Na       1          9.007665                             -0.007665
     123     Na       1          9.006502                             -0.006502
     124     Na       1          9.011618                             -0.011618
     125     Na       1          9.006583                             -0.006583
     126     Na       1          9.001419                             -0.001419
     127     Na       1          9.000615                             -0.000615
     128     Na       1          8.989882                              0.010118
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.008                        -0.008
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.999                         0.001
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.007                        -0.007
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.007                        -0.007
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.002                        -0.002
     22       Na     1       9.000          9.007                        -0.007
     23       Na     1       9.000          9.009                        -0.009
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.003                        -0.003
     27       Na     1       9.000          9.005                        -0.005
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.005                        -0.005
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.006                        -0.006
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.003                        -0.003
     56       Na     1       9.000          9.002                        -0.002
     57       Na     1       9.000          8.998                         0.002
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.002                        -0.002
     62       Na     1       9.000          9.000                        -0.000
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.007                        -0.007
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.001                        -0.001
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.002                        -0.002
     79       Na     1       9.000          9.004                        -0.004
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.008                        -0.008
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.008                        -0.008
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.006                        -0.006
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.005                        -0.005
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.004                        -0.004
     96       Na     1       9.000          9.007                        -0.007
     97       Na     1       9.000          9.001                        -0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.005                        -0.005
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.007                        -0.007
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.006                        -0.006
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.001                        -0.001
    116       Na     1       9.000          9.003                        -0.003
    117       Na     1       9.000          9.000                        -0.000
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.003                        -0.003
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          9.000                         0.000
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          9.000                        -0.000
    128       Na     1       9.000          9.004                        -0.004

  Total Charge                                                           -0.461
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402814658        0.0597185342
  Core density on regular grids:             1151.9948826342       -0.0051173658
  Total charge density on r-space grids:        0.0546011685
  Total charge density g-space grids:           0.0546011685


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577243785446626


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00413579    -0.00213659     0.00109640
      2      1      Na         -0.00357531     0.00149020     0.00191611
      3      1      Na          0.00258624     0.00498613    -0.00111967
      4      1      Na         -0.00215172     0.00269769     0.00362975
      5      1      Na          0.00043372    -0.00463481    -0.00103799
      6      1      Na         -0.00557542     0.00541228    -0.00368051
      7      1      Na          0.00141810    -0.00586606     0.00249432
      8      1      Na          0.00482052     0.00059432    -0.00583552
      9      1      Na          0.00090240     0.00113272    -0.00171262
     10      1      Na          0.00044024    -0.00256887     0.00429576
     11      1      Na          0.00296735     0.00273175     0.00547455
     12      1      Na          0.00362116     0.00100351    -0.00239763
     13      1      Na          0.00172781    -0.00250958     0.00141218
     14      1      Na         -0.00437404    -0.00117696     0.00104250
     15      1      Na         -0.00067535     0.00036226     0.00172381
     16      1      Na         -0.00160615     0.00478900    -0.00275855
     17      1      Na         -0.00059504     0.00346170    -0.00089778
     18      1      Na          0.00136960    -0.00287365    -0.00337340
     19      1      Na         -0.00364889     0.00085217    -0.00027486
     20      1      Na         -0.00569096     0.00177104    -0.00339369
     21      1      Na         -0.00460917     0.00260679    -0.00281766
     22      1      Na         -0.00010050     0.00167808     0.00150809
     23      1      Na          0.00626320     0.00059924     0.00303394
     24      1      Na          0.00078728    -0.00113163    -0.00016423
     25      1      Na         -0.00011432     0.00311923     0.00438284
     26      1      Na          0.00588148     0.00042470    -0.00229373
     27      1      Na         -0.00372349     0.00471604    -0.00343542
     28      1      Na         -0.00231989     0.00105582     0.00089155
     29      1      Na         -0.00271563     0.00366047     0.00570082
     30      1      Na          0.00078144     0.00104411     0.00079555
     31      1      Na         -0.00072080    -0.00258275     0.00093768
     32      1      Na         -0.00524234     0.00601154    -0.00006562
     33      1      Na         -0.00213176    -0.00241901    -0.00094797
     34      1      Na         -0.00183048    -0.00230633    -0.00432430
     35      1      Na          0.00043732     0.00333695     0.00499356
     36      1      Na          0.00044413     0.00010296    -0.00002693
     37      1      Na         -0.00204850     0.00197455     0.00298836
     38      1      Na          0.00204734     0.00115915    -0.00425141
     39      1      Na          0.00116329     0.00029621     0.00191314
     40      1      Na          0.00372601     0.00243308    -0.00057143
     41      1      Na         -0.00049008    -0.00046515    -0.00336459
     42      1      Na          0.00319129    -0.00036375     0.00343885
     43      1      Na          0.00391446     0.00246210     0.00289297
     44      1      Na         -0.00129912     0.00393804     0.00286940
     45      1      Na         -0.00272645    -0.00416081     0.00300363
     46      1      Na          0.00039656     0.00269294    -0.00137142
     47      1      Na         -0.00470139    -0.00137924     0.00202073
     48      1      Na         -0.00341522     0.00558870     0.00140036
     49      1      Na         -0.00523802    -0.00043627     0.00220833
     50      1      Na          0.00454950     0.00338794    -0.00222871
     51      1      Na         -0.00400555     0.00160106     0.00212709
     52      1      Na         -0.00123336    -0.00064226    -0.00134411
     53      1      Na         -0.00393698    -0.00305114     0.00125033
     54      1      Na          0.00086682     0.00048733    -0.00100684
     55      1      Na         -0.00422851     0.00015215    -0.00271981
     56      1      Na         -0.00267030    -0.00178469    -0.00347335
     57      1      Na         -0.00154574     0.00345117     0.00431248
     58      1      Na          0.00094838     0.00289436    -0.00260281
     59      1      Na         -0.00041260     0.00208447    -0.00287992
     60      1      Na         -0.00196671     0.00171205     0.00123222
     61      1      Na          0.00354553     0.00341370     0.00007027
     62      1      Na         -0.00309617    -0.00057187    -0.00011359
     63      1      Na         -0.00083586    -0.00103694     0.00096817
     64      1      Na          0.00080707    -0.00353284     0.00332304
     65      1      Na         -0.00233544     0.00123940     0.00257295
     66      1      Na          0.00042262    -0.00344999    -0.00209678
     67      1      Na         -0.00409390     0.00366443    -0.00130134
     68      1      Na         -0.00186964     0.00318084     0.00402142
     69      1      Na         -0.00292520    -0.00083611    -0.00029564
     70      1      Na          0.00023111    -0.00262512    -0.00395428
     71      1      Na          0.00376683     0.00168942    -0.00606023
     72      1      Na          0.00285679    -0.00257465     0.00302300
     73      1      Na         -0.00480269    -0.00235856     0.00545664
     74      1      Na          0.00445553    -0.00537536    -0.00322014
     75      1      Na         -0.00280335     0.00410616     0.00269756
     76      1      Na         -0.00424855    -0.00156106     0.00143940
     77      1      Na         -0.00110018     0.00327248     0.00016861
     78      1      Na          0.00343755     0.00051606     0.00389328
     79      1      Na         -0.00221255     0.00005632     0.00057345
     80      1      Na         -0.00064765    -0.00150541     0.00309431
     81      1      Na          0.00286544     0.00182373    -0.00065331
     82      1      Na          0.00021762    -0.00274427    -0.00171657
     83      1      Na         -0.00261471    -0.00243890     0.00167787
     84      1      Na          0.00306291    -0.00225401     0.00257038
     85      1      Na         -0.00068483     0.00158301     0.00297861
     86      1      Na          0.00038585    -0.00341026     0.00063921
     87      1      Na          0.00252580     0.00352871     0.00285389
     88      1      Na          0.00237165    -0.00462052    -0.00532557
     89      1      Na          0.00264555    -0.00204312    -0.00005255
     90      1      Na         -0.00072283    -0.00410813     0.00056050
     91      1      Na          0.00468602     0.00145189     0.00079359
     92      1      Na         -0.00390319    -0.00007756     0.00047624
     93      1      Na          0.00184857     0.00136427     0.00111974
     94      1      Na          0.00015448     0.00399936    -0.00190987
     95      1      Na         -0.00001545    -0.00046167    -0.00213070
     96      1      Na         -0.00169341    -0.00118246    -0.00215418
     97      1      Na          0.00411432    -0.00357991     0.00464624
     98      1      Na         -0.00200920     0.00337651    -0.00278809
     99      1      Na          0.00269388    -0.00433609     0.00195728
    100      1      Na          0.00141683    -0.00254172    -0.00048814
    101      1      Na          0.00067149    -0.00269328     0.00212709
    102      1      Na         -0.00025010    -0.00388636     0.00110997
    103      1      Na         -0.00083880     0.00014610     0.00100164
    104      1      Na         -0.00112777     0.00142983     0.00168588
    105      1      Na         -0.00100357     0.00067421     0.00106202
    106      1      Na         -0.00312503    -0.00385574    -0.00480117
    107      1      Na          0.00130192     0.00167022    -0.00299669
    108      1      Na         -0.00406158     0.00026381    -0.00177749
    109      1      Na          0.00367583     0.00117259     0.00365671
    110      1      Na         -0.00050418     0.00206294    -0.00107654
    111      1      Na          0.00027407     0.00158550     0.00249762
    112      1      Na         -0.00410505    -0.00296508     0.00276267
    113      1      Na         -0.00001799     0.00508937    -0.00068813
    114      1      Na         -0.00173731    -0.00227364     0.00063780
    115      1      Na          0.00448888    -0.00084327     0.00405097
    116      1      Na          0.00296183     0.00322639     0.00373789
    117      1      Na          0.00176353    -0.00007812     0.00146737
    118      1      Na          0.00441066     0.00249109    -0.00106494
    119      1      Na          0.00262627     0.00423762    -0.00314192
    120      1      Na         -0.00365390    -0.00319765    -0.00207964
    121      1      Na         -0.00248714     0.00259798    -0.00456053
    122      1      Na          0.00284684    -0.00211124    -0.00286250
    123      1      Na          0.00066568    -0.00179179     0.00013710
    124      1      Na         -0.00270786     0.00058724    -0.00423619
    125      1      Na         -0.00280647    -0.00099901     0.00447862
    126      1      Na         -0.00116522     0.00194729    -0.00182196
    127      1      Na         -0.00104599     0.00350950     0.00101313
    128      1      Na         -0.00289167    -0.00035623    -0.00114608
 SUM OF ATOMIC FORCES          -0.03344387     0.04014652     0.02710216     0.05886223

 Centre of mass motion (COM):                            x =        0.0000082512
                                                         y =        0.0000082974
                                                         z =        0.0000066416

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               37
 TIME [fs]                    =                                        18.500000
 CONSERVED QUANTITY [hartree] =                              -0.603735783084E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.89               262.76
 ENERGY DRIFT PER ATOM [K]    =          0.942151954791E+01   0.264569350175E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757724379E+04  -0.603757262998E+04
 KINETIC ENERGY [hartree]     =          0.200988716770E+00   0.203822419181E+00
 TEMPERATURE [K]              =                     333.161              337.858
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4226
              Total number of matrix elements:                            342306
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               85
              Average number of matrix element:                             5349
              Maximum number of matrix elements:                            6885


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4034
              Percentage non-zero blocks:                                  48.86
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               77
              Average number of matrix elements per CPU:                    5116
              Maximum number of matrix elements per CPU:                    6247

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402116535        0.0597883465
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546693918
  Total charge density g-space grids:           0.0546693918

     1 Broy./Diag. 0.10E+00    4.7     0.02088021     -6037.5719631313 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402115009        0.0597884991
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546695444
  Total charge density g-space grids:           0.0546695444

     2 Broy./Diag. 0.10E+00    6.8     0.00010473     -6037.5780144769 -6.05E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402104042        0.0597895958
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546706411
  Total charge density g-space grids:           0.0546706411

     3 Broy./Diag. 0.10E+00    7.7     0.00070248     -6037.5756112040  2.40E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402102220        0.0597897780
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708233
  Total charge density g-space grids:           0.0546708233

     4 Broy./Diag. 0.10E+00    8.1     0.00013545     -6037.5748557532  7.55E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402099746        0.0597900254
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546710707
  Total charge density g-space grids:           0.0546710707

     5 Broy./Diag. 0.10E+00    8.7     0.00021778     -6037.5745984097  2.57E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402100155        0.0597899845
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546710298
  Total charge density g-space grids:           0.0546710298

     6 Broy./Diag. 0.10E+00    9.5     0.00006025     -6037.5750338171 -4.35E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101635        0.0597898365
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708818
  Total charge density g-space grids:           0.0546708818

     7 Broy./Diag. 0.10E+00   10.4     0.00018201     -6037.5761125958 -1.08E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101637        0.0597898363
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708816
  Total charge density g-space grids:           0.0546708816

     8 Broy./Diag. 0.10E+00   11.5     0.00001721     -6037.5769763867 -8.64E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101540        0.0597898460
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708913
  Total charge density g-space grids:           0.0546708913

     9 Broy./Diag. 0.10E+00   12.8     0.00008320     -6037.5769687919  7.59E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101516        0.0597898484
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708938
  Total charge density g-space grids:           0.0546708938

    10 Broy./Diag. 0.10E+00   14.2     0.00000697     -6037.5771310187 -1.62E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101452        0.0597898548
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546709001
  Total charge density g-space grids:           0.0546709001

    11 Broy./Diag. 0.10E+00   14.2     0.00001844     -6037.5771150218  1.60E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101441        0.0597898559
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546709012
  Total charge density g-space grids:           0.0546709012

    12 Broy./Diag. 0.10E+00   14.2     0.00001455     -6037.5771125727  2.45E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101437        0.0597898563
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546709016
  Total charge density g-space grids:           0.0546709016

    13 Broy./Diag. 0.10E+00   14.2     0.00000990     -6037.5770994278  1.31E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101453        0.0597898547
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546709000
  Total charge density g-space grids:           0.0546709000

    14 Broy./Diag. 0.10E+00   14.2     0.00000321     -6037.5770895534  9.87E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101473        0.0597898527
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708980
  Total charge density g-space grids:           0.0546708980

    15 Broy./Diag. 0.10E+00   14.2     0.00000425     -6037.5770793438  1.02E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101471        0.0597898529
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708982
  Total charge density g-space grids:           0.0546708982

    16 Broy./Diag. 0.10E+00   14.3     0.00000085     -6037.5770617268  1.76E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101458        0.0597898542
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708995
  Total charge density g-space grids:           0.0546708995

    17 Broy./Diag. 0.10E+00   14.2     0.00000321     -6037.5770495867  1.21E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101458        0.0597898542
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708995
  Total charge density g-space grids:           0.0546708995

    18 Broy./Diag. 0.10E+00   14.2     0.00000019     -6037.5770397635  9.82E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101457        0.0597898543
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708996
  Total charge density g-space grids:           0.0546708996

    19 Broy./Diag. 0.10E+00   14.2     0.00000076     -6037.5770401406 -3.77E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101458        0.0597898542
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708995
  Total charge density g-space grids:           0.0546708995

    20 Broy./Diag. 0.10E+00   14.2     0.00000029     -6037.5770397006  4.40E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101458        0.0597898542
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708995
  Total charge density g-space grids:           0.0546708995

    21 Broy./Diag. 0.10E+00   14.2     0.00000025     -6037.5770402971 -5.97E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101459        0.0597898541
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708994
  Total charge density g-space grids:           0.0546708994

    22 Broy./Diag. 0.10E+00   14.2     0.00000016     -6037.5770403962 -9.91E-08

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101459        0.0597898541
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708994
  Total charge density g-space grids:           0.0546708994

    23 Broy./Diag. 0.10E+00   14.2     0.00000017     -6037.5770407132 -3.17E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101459        0.0597898541
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708994
  Total charge density g-space grids:           0.0546708994

    24 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5770410334 -3.20E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9402101459        0.0597898541
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708994
  Total charge density g-space grids:           0.0546708994

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.78242988988995
  Hartree energy:                                            3418.74873876304446
  Exchange-correlation energy:                               -901.45847415451158
  Electronic entropic energy:                                  -0.01899064576763
  Fermi energy:                                                 0.04197673896077

  Total energy:                                             -6037.57704103337346

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.982483                              0.017517
       2     Na       1          9.013464                             -0.013464
       3     Na       1          9.002418                             -0.002418
       4     Na       1          9.020580                             -0.020580
       5     Na       1          8.970656                              0.029344
       6     Na       1          9.009385                             -0.009385
       7     Na       1          8.981542                              0.018458
       8     Na       1          9.014233                             -0.014233
       9     Na       1          9.008807                             -0.008807
      10     Na       1          8.976841                              0.023159
      11     Na       1          8.991953                              0.008047
      12     Na       1          8.996035                              0.003965
      13     Na       1          9.008964                             -0.008964
      14     Na       1          9.004283                             -0.004283
      15     Na       1          8.985632                              0.014368
      16     Na       1          8.980542                              0.019458
      17     Na       1          8.998405                              0.001595
      18     Na       1          8.998829                              0.001171
      19     Na       1          9.017006                             -0.017006
      20     Na       1          9.001167                             -0.001167
      21     Na       1          8.974187                              0.025813
      22     Na       1          9.004893                             -0.004893
      23     Na       1          9.000200                             -0.000200
      24     Na       1          8.964209                              0.035791
      25     Na       1          8.994437                              0.005563
      26     Na       1          9.017237                             -0.017237
      27     Na       1          9.000285                             -0.000285
      28     Na       1          9.008795                             -0.008795
      29     Na       1          8.997366                              0.002634
      30     Na       1          8.997792                              0.002208
      31     Na       1          8.994837                              0.005163
      32     Na       1          9.013428                             -0.013428
      33     Na       1          8.983112                              0.016888
      34     Na       1          9.006220                             -0.006220
      35     Na       1          8.984745                              0.015255
      36     Na       1          9.003538                             -0.003538
      37     Na       1          8.997250                              0.002750
      38     Na       1          9.009441                             -0.009441
      39     Na       1          9.014659                             -0.014659
      40     Na       1          9.007396                             -0.007396
      41     Na       1          8.996213                              0.003787
      42     Na       1          8.999885                              0.000115
      43     Na       1          8.996635                              0.003365
      44     Na       1          9.003095                             -0.003095
      45     Na       1          8.989288                              0.010712
      46     Na       1          9.001554                             -0.001554
      47     Na       1          8.987288                              0.012712
      48     Na       1          9.010309                             -0.010309
      49     Na       1          9.028960                             -0.028960
      50     Na       1          8.993010                              0.006990
      51     Na       1          9.017664                             -0.017664
      52     Na       1          9.005899                             -0.005899
      53     Na       1          9.014225                             -0.014225
      54     Na       1          9.004495                             -0.004495
      55     Na       1          8.992435                              0.007565
      56     Na       1          9.007472                             -0.007472
      57     Na       1          9.007087                             -0.007087
      58     Na       1          8.989654                              0.010346
      59     Na       1          8.992171                              0.007829
      60     Na       1          9.012061                             -0.012061
      61     Na       1          8.989833                              0.010167
      62     Na       1          8.999258                              0.000742
      63     Na       1          9.013878                             -0.013878
      64     Na       1          9.005439                             -0.005439
      65     Na       1          8.999899                              0.000101
      66     Na       1          9.005154                             -0.005154
      67     Na       1          9.001031                             -0.001031
      68     Na       1          8.986029                              0.013971
      69     Na       1          9.001642                             -0.001642
      70     Na       1          8.978371                              0.021629
      71     Na       1          8.985388                              0.014612
      72     Na       1          9.006325                             -0.006325
      73     Na       1          8.992582                              0.007418
      74     Na       1          8.997801                              0.002199
      75     Na       1          8.995288                              0.004712
      76     Na       1          8.998525                              0.001475
      77     Na       1          8.995449                              0.004551
      78     Na       1          8.998024                              0.001976
      79     Na       1          9.006808                             -0.006808
      80     Na       1          9.018184                             -0.018184
      81     Na       1          8.985500                              0.014500
      82     Na       1          8.995718                              0.004282
      83     Na       1          9.003891                             -0.003891
      84     Na       1          9.008690                             -0.008690
      85     Na       1          8.999765                              0.000235
      86     Na       1          9.010589                             -0.010589
      87     Na       1          8.978747                              0.021253
      88     Na       1          9.005365                             -0.005365
      89     Na       1          8.991774                              0.008226
      90     Na       1          9.002599                             -0.002599
      91     Na       1          8.994268                              0.005732
      92     Na       1          9.004791                             -0.004791
      93     Na       1          8.985551                              0.014449
      94     Na       1          9.009474                             -0.009474
      95     Na       1          8.989760                              0.010240
      96     Na       1          9.004966                             -0.004966
      97     Na       1          9.002670                             -0.002670
      98     Na       1          9.007197                             -0.007197
      99     Na       1          8.993636                              0.006364
     100     Na       1          8.994155                              0.005845
     101     Na       1          9.005479                             -0.005479
     102     Na       1          8.995061                              0.004939
     103     Na       1          9.002694                             -0.002694
     104     Na       1          9.003139                             -0.003139
     105     Na       1          8.995461                              0.004539
     106     Na       1          8.997068                              0.002932
     107     Na       1          9.014674                             -0.014674
     108     Na       1          9.011168                             -0.011168
     109     Na       1          9.012945                             -0.012945
     110     Na       1          9.014262                             -0.014262
     111     Na       1          9.021372                             -0.021372
     112     Na       1          8.992184                              0.007816
     113     Na       1          8.995650                              0.004350
     114     Na       1          8.996292                              0.003708
     115     Na       1          8.985647                              0.014353
     116     Na       1          8.988206                              0.011794
     117     Na       1          9.005915                             -0.005915
     118     Na       1          8.997125                              0.002875
     119     Na       1          8.988227                              0.011773
     120     Na       1          9.010877                             -0.010877
     121     Na       1          9.000614                             -0.000614
     122     Na       1          9.008484                             -0.008484
     123     Na       1          9.007848                             -0.007848
     124     Na       1          9.012017                             -0.012017
     125     Na       1          9.006137                             -0.006137
     126     Na       1          9.002487                             -0.002487
     127     Na       1          9.003009                             -0.003009
     128     Na       1          8.995299                              0.004701
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.008                        -0.008
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          8.999                         0.001
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.007                        -0.007
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.008                        -0.008
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.007                        -0.007
     23       Na     1       9.000          9.009                        -0.009
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.002                        -0.002
     27       Na     1       9.000          9.005                        -0.005
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.005                        -0.005
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.006                        -0.006
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.005                        -0.005
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.004                        -0.004
     55       Na     1       9.000          9.003                        -0.003
     56       Na     1       9.000          9.002                        -0.002
     57       Na     1       9.000          8.997                         0.003
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.002                        -0.002
     62       Na     1       9.000          9.000                         0.000
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.007                        -0.007
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.006                        -0.006
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.001                        -0.001
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.002                        -0.002
     79       Na     1       9.000          9.004                        -0.004
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.008                        -0.008
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.004                        -0.004
     89       Na     1       9.000          9.006                        -0.006
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.005                        -0.005
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.007                        -0.007
     97       Na     1       9.000          9.001                        -0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.001                        -0.001
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.005                        -0.005
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.006                        -0.006
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.001                        -0.001
    116       Na     1       9.000          9.003                        -0.003
    117       Na     1       9.000          9.000                        -0.000
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                         0.000
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          9.000                        -0.000
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.461
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9402101459        0.0597898541
  Core density on regular grids:             1151.9948810453       -0.0051189547
  Total charge density on r-space grids:        0.0546708994
  Total charge density g-space grids:           0.0546708994


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.577041410248967


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00353917    -0.00176360     0.00127085
      2      1      Na         -0.00386632     0.00172657     0.00215984
      3      1      Na          0.00280984     0.00525288    -0.00074818
      4      1      Na         -0.00289615     0.00328892     0.00339066
      5      1      Na         -0.00028391    -0.00436482    -0.00118060
      6      1      Na         -0.00599784    -0.00544338    -0.00433439
      7      1      Na          0.00121252    -0.00510631     0.00163064
      8      1      Na         -0.00484739     0.00105257    -0.00545629
      9      1      Na          0.00130289     0.00077548    -0.00139269
     10      1      Na          0.00106128    -0.00369207    -0.00519421
     11      1      Na          0.00319458     0.00219074     0.00574052
     12      1      Na          0.00334001     0.00125783    -0.00282286
     13      1      Na          0.00157895    -0.00273921     0.00185956
     14      1      Na         -0.00410340    -0.00097158     0.00062565
     15      1      Na         -0.00047877    -0.00028918     0.00155818
     16      1      Na         -0.00234030     0.00453938    -0.00293555
     17      1      Na         -0.00047272     0.00404664    -0.00135173
     18      1      Na          0.00152917    -0.00308948    -0.00363898
     19      1      Na         -0.00390236     0.00069255    -0.00011121
     20      1      Na         -0.00541914     0.00133459    -0.00348868
     21      1      Na         -0.00451826     0.00247977    -0.00406923
     22      1      Na          0.00027897     0.00153024     0.00171814
     23      1      Na          0.00566176     0.00040186     0.00318565
     24      1      Na          0.00171337    -0.00097527    -0.00034493
     25      1      Na          0.00031070     0.00233078     0.00507302
     26      1      Na          0.00531563     0.00001292    -0.00273612
     27      1      Na         -0.00406432     0.00543803    -0.00375959
     28      1      Na         -0.00250725     0.00090756     0.00072893
     29      1      Na         -0.00208009     0.00348335     0.00533217
     30      1      Na          0.00124677     0.00088208     0.00101877
     31      1      Na         -0.00053478    -0.00300113     0.00060949
     32      1      Na         -0.00488377     0.00567804    -0.00052302
     33      1      Na         -0.00284675    -0.00289176    -0.00142156
     34      1      Na         -0.00202234    -0.00190481    -0.00401685
     35      1      Na         -0.00030969     0.00306248     0.00526277
     36      1      Na          0.00086329     0.00050080    -0.00020079
     37      1      Na         -0.00143371     0.00161658     0.00320283
     38      1      Na          0.00226707     0.00047405    -0.00450520
     39      1      Na          0.00099259     0.00048203     0.00175127
     40      1      Na         -0.00517494     0.00225443    -0.00076180
     41      1      Na         -0.00070804    -0.00063504    -0.00274122
     42      1      Na          0.00340886     0.00006888     0.00369513
     43      1      Na          0.00415653     0.00274608     0.00308362
     44      1      Na         -0.00152751     0.00420047     0.00270855
     45      1      Na         -0.00211014    -0.00353815     0.00282517
     46      1      Na          0.00062188     0.00291308    -0.00097501
     47      1      Na         -0.00500757    -0.00162079     0.00278920
     48      1      Na         -0.00354632     0.00504332     0.00124187
     49      1      Na         -0.00470462    -0.00019695     0.00238385
     50      1      Na          0.00430164     0.00358388    -0.00241956
     51      1      Na         -0.00428776     0.00142865     0.00197659
     52      1      Na         -0.00166274    -0.00026711    -0.00180232
     53      1      Na         -0.00425890    -0.00387591     0.00085740
     54      1      Na          0.00075528     0.00025752    -0.00113387
     55      1      Na         -0.00357219     0.00034711    -0.00208835
     56      1      Na         -0.00230599    -0.00141013    -0.00328634
     57      1      Na         -0.00202494     0.00330683     0.00458121
     58      1      Na          0.00031256     0.00313677    -0.00306669
     59      1      Na         -0.00064290     0.00194749    -0.00341693
     60      1      Na         -0.00217292     0.00193636     0.00144869
     61      1      Na          0.00372750     0.00313756    -0.00037855
     62      1      Na         -0.00329490    -0.00015183    -0.00030380
     63      1      Na         -0.00060808    -0.00124454     0.00115925
     64      1      Na          0.00037345    -0.00317227     0.00296990
     65      1      Na         -0.00197565     0.00087799     0.00302507
     66      1      Na          0.00023403    -0.00318702    -0.00254222
     67      1      Na         -0.00377050     0.00332653    -0.00174237
     68      1      Na         -0.00231393     0.00285269     0.00340973
     69      1      Na         -0.00317071    -0.00103884    -0.00048763
     70      1      Na         -0.00022566    -0.00278194    -0.00308218
     71      1      Na          0.00331561     0.00124459     0.00334951
     72      1      Na          0.00271191    -0.00223125     0.00321896
     73      1      Na         -0.00500096    -0.00173617     0.00515932
     74      1      Na          0.00482592     0.00476304    -0.00296141
     75      1      Na         -0.00248227     0.00436436     0.00295381
     76      1      Na         -0.00395485    -0.00089684     0.00163509
     77      1      Na         -0.00071562    -0.00563721    -0.00050684
     78      1      Na          0.00379776     0.00033256    -0.00573586
     79      1      Na         -0.00242152     0.00028127     0.00099685
     80      1      Na         -0.00080801    -0.00219724     0.00333959
     81      1      Na          0.00311636     0.00149430    -0.00139090
     82      1      Na          0.00092757    -0.00294671    -0.00135433
     83      1      Na         -0.00243858    -0.00182359     0.00146655
     84      1      Na          0.00333039    -0.00171097     0.00225885
     85      1      Na         -0.00028966     0.00180741     0.00325155
     86      1      Na          0.00062273    -0.00361995     0.00028044
     87      1      Na          0.00192551     0.00296436     0.00222494
     88      1      Na          0.00212806    -0.00435677    -0.00554134
     89      1      Na          0.00205947    -0.00243063     0.00036932
     90      1      Na         -0.00048745    -0.00439003     0.00078639
     91      1      Na          0.00493676     0.00128547     0.00124333
     92      1      Na         -0.00412864    -0.00024584     0.00028986
     93      1      Na          0.00207228     0.00120766     0.00182085
     94      1      Na          0.00033495     0.00371812    -0.00150700
     95      1      Na          0.00042013    -0.00067321    -0.00262499
     96      1      Na         -0.00187430    -0.00135748    -0.00199367
     97      1      Na          0.00369736    -0.00376474    -0.00513247
     98      1      Na         -0.00216687     0.00304132    -0.00243575
     99      1      Na          0.00252535     0.00499296     0.00177596
    100      1      Na          0.00126791    -0.00220007    -0.00067974
    101      1      Na          0.00114212    -0.00240858     0.00233933
    102      1      Na         -0.00062590    -0.00365715     0.00133947
    103      1      Na         -0.00100736     0.00055089     0.00119369
    104      1      Na         -0.00130786     0.00162696     0.00156323
    105      1      Na         -0.00187972     0.00037067     0.00088721
    106      1      Na         -0.00254596    -0.00411000     0.00487172
    107      1      Na          0.00094288     0.00243605    -0.00354535
    108      1      Na         -0.00347807    -0.00015927    -0.00152929
    109      1      Na          0.00350463     0.00095563     0.00332670
    110      1      Na         -0.00095512     0.00230919    -0.00151349
    111      1      Na         -0.00012579     0.00202209     0.00276065
    112      1      Na         -0.00486292    -0.00368456     0.00248258
    113      1      Na          0.00141354     0.00538726    -0.00014269
    114      1      Na         -0.00228196    -0.00168147     0.00018777
    115      1      Na         -0.00470708    -0.00133772     0.00486960
    116      1      Na          0.00269616     0.00313105     0.00432931
    117      1      Na          0.00162802     0.00030557     0.00168849
    118      1      Na          0.00410681     0.00215588    -0.00122015
    119      1      Na          0.00200701     0.00390865    -0.00207538
    120      1      Na         -0.00421072    -0.00289621    -0.00230816
    121      1      Na         -0.00262632     0.00274436     0.00525452
    122      1      Na          0.00271817    -0.00178029    -0.00305748
    123      1      Na          0.00054809    -0.00150174     0.00022182
    124      1      Na         -0.00285513    -0.00014703    -0.00397467
    125      1      Na         -0.00251232    -0.00116047     0.00469007
    126      1      Na         -0.00159592     0.00218577    -0.00225498
    127      1      Na         -0.00075059     0.00396896     0.00145653
    128      1      Na         -0.00309844    -0.00015647    -0.00132269
 SUM OF ATOMIC FORCES          -0.06623837     0.03810797     0.02488795     0.08036883

 Centre of mass motion (COM):                            x =        0.0000080610
                                                         y =        0.0000084510
                                                         z =        0.0000067440

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               38
 TIME [fs]                    =                                        19.000000
 CONSERVED QUANTITY [hartree] =                              -0.603735774426E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.91               263.84
 ENERGY DRIFT PER ATOM [K]    =          0.963509143963E+01   0.282962502643E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757704141E+04  -0.603757274607E+04
 KINETIC ENERGY [hartree]     =          0.200990109687E+00   0.203747884721E+00
 TEMPERATURE [K]              =                     333.163              337.734
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4228
              Total number of matrix elements:                            342468
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               85
              Average number of matrix element:                             5352
              Maximum number of matrix elements:                            6885


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4036
              Percentage non-zero blocks:                                  48.89
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               77
              Average number of matrix elements per CPU:                    5119
              Maximum number of matrix elements per CPU:                    6247

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401384113        0.0598615887
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547374587
  Total charge density g-space grids:           0.0547374587

     1 Broy./Diag. 0.10E+00    4.7     0.02120451     -6037.5690662904 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401382836        0.0598617164
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547375865
  Total charge density g-space grids:           0.0547375865

     2 Broy./Diag. 0.10E+00    6.8     0.00013895     -6037.6107800429 -4.17E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401373220        0.0598626780
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547385481
  Total charge density g-space grids:           0.0547385481

     3 Broy./Diag. 0.10E+00    7.7     0.00100567     -6037.5878362255  2.29E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401371686        0.0598628314
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547387014
  Total charge density g-space grids:           0.0547387014

     4 Broy./Diag. 0.10E+00    8.1     0.00014620     -6037.5769931782  1.08E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401369424        0.0598630576
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547389277
  Total charge density g-space grids:           0.0547389277

     5 Broy./Diag. 0.10E+00    8.7     0.00024772     -6037.5721979827  4.80E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401369487        0.0598630513
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547389214
  Total charge density g-space grids:           0.0547389214

     6 Broy./Diag. 0.10E+00    9.5     0.00019573     -6037.5719991085  1.99E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401369808        0.0598630192
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388892
  Total charge density g-space grids:           0.0547388892

     7 Broy./Diag. 0.10E+00   10.4     0.00035067     -6037.5748602295 -2.86E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370016        0.0598629984
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388685
  Total charge density g-space grids:           0.0547388685

     8 Broy./Diag. 0.10E+00   11.5     0.00004087     -6037.5756593939 -7.99E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370652        0.0598629348
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388049
  Total charge density g-space grids:           0.0547388049

     9 Broy./Diag. 0.10E+00   12.8     0.00012344     -6037.5755312315  1.28E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370636        0.0598629364
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388064
  Total charge density g-space grids:           0.0547388064

    10 Broy./Diag. 0.10E+00   14.2     0.00000772     -6037.5756615855 -1.30E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370520        0.0598629480
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388181
  Total charge density g-space grids:           0.0547388181

    11 Broy./Diag. 0.10E+00   14.2     0.00003208     -6037.5755127565  1.49E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370474        0.0598629526
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388226
  Total charge density g-space grids:           0.0547388226

    12 Broy./Diag. 0.10E+00   14.2     0.00000970     -6037.5755214108 -8.65E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370436        0.0598629564
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388264
  Total charge density g-space grids:           0.0547388264

    13 Broy./Diag. 0.10E+00   14.2     0.00000978     -6037.5755440090 -2.26E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370454        0.0598629546
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388247
  Total charge density g-space grids:           0.0547388247

    14 Broy./Diag. 0.10E+00   14.2     0.00000744     -6037.5755993614 -5.54E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370470        0.0598629530
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388230
  Total charge density g-space grids:           0.0547388230

    15 Broy./Diag. 0.10E+00   14.2     0.00000581     -6037.5756358142 -3.65E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370473        0.0598629527
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388228
  Total charge density g-space grids:           0.0547388228

    16 Broy./Diag. 0.10E+00   14.2     0.00000172     -6037.5756223368  1.35E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370478        0.0598629522
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388222
  Total charge density g-space grids:           0.0547388222

    17 Broy./Diag. 0.10E+00   14.2     0.00000487     -6037.5755753655  4.70E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370477        0.0598629523
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388224
  Total charge density g-space grids:           0.0547388224

    18 Broy./Diag. 0.10E+00   14.2     0.00000039     -6037.5755575894  1.78E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370468        0.0598629532
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388233
  Total charge density g-space grids:           0.0547388233

    19 Broy./Diag. 0.10E+00   14.2     0.00000199     -6037.5755663724 -8.78E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370468        0.0598629532
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388233
  Total charge density g-space grids:           0.0547388233

    20 Broy./Diag. 0.10E+00   14.2     0.00000037     -6037.5755691432 -2.77E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370468        0.0598629532
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388233
  Total charge density g-space grids:           0.0547388233

    21 Broy./Diag. 0.10E+00   14.2     0.00000049     -6037.5755712657 -2.12E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370470        0.0598629530
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388231
  Total charge density g-space grids:           0.0547388231

    22 Broy./Diag. 0.10E+00   14.2     0.00000029     -6037.5755706597  6.06E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370471        0.0598629529
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388229
  Total charge density g-space grids:           0.0547388229

    23 Broy./Diag. 0.10E+00   14.2     0.00000020     -6037.5755697545  9.05E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370471        0.0598629529
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388229
  Total charge density g-space grids:           0.0547388229

    24 Broy./Diag. 0.10E+00   14.2     0.00000005     -6037.5755695680  1.87E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9401370471        0.0598629529
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388229
  Total charge density g-space grids:           0.0547388229

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.78869894826130
  Hartree energy:                                            3418.74526769254044
  Exchange-correlation energy:                               -901.45985074308533
  Electronic entropic energy:                                  -0.01894058064620
  Fermi energy:                                                 0.04194495751428

  Total energy:                                             -6037.57556956797453

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.983002                              0.016998
       2     Na       1          9.001596                             -0.001596
       3     Na       1          9.003321                             -0.003321
       4     Na       1          9.021326                             -0.021326
       5     Na       1          8.980140                              0.019860
       6     Na       1          8.998553                              0.001447
       7     Na       1          8.979534                              0.020466
       8     Na       1          9.009735                             -0.009735
       9     Na       1          9.009598                             -0.009598
      10     Na       1          8.978732                              0.021268
      11     Na       1          8.990611                              0.009389
      12     Na       1          8.998702                              0.001298
      13     Na       1          8.997780                              0.002220
      14     Na       1          9.007816                             -0.007816
      15     Na       1          8.986005                              0.013995
      16     Na       1          8.980146                              0.019854
      17     Na       1          8.997623                              0.002377
      18     Na       1          8.998079                              0.001921
      19     Na       1          9.016992                             -0.016992
      20     Na       1          9.003963                             -0.003963
      21     Na       1          8.978660                              0.021340
      22     Na       1          8.999382                              0.000618
      23     Na       1          9.000318                             -0.000318
      24     Na       1          8.969323                              0.030677
      25     Na       1          8.996260                              0.003740
      26     Na       1          9.021200                             -0.021200
      27     Na       1          9.001653                             -0.001653
      28     Na       1          8.996564                              0.003436
      29     Na       1          9.006623                             -0.006623
      30     Na       1          9.000239                             -0.000239
      31     Na       1          8.989292                              0.010708
      32     Na       1          9.014551                             -0.014551
      33     Na       1          8.990441                              0.009559
      34     Na       1          9.004384                             -0.004384
      35     Na       1          8.989925                              0.010075
      36     Na       1          8.992606                              0.007394
      37     Na       1          9.004887                             -0.004887
      38     Na       1          9.008252                             -0.008252
      39     Na       1          9.022344                             -0.022344
      40     Na       1          8.983101                              0.016899
      41     Na       1          9.003549                             -0.003549
      42     Na       1          8.998821                              0.001179
      43     Na       1          8.998860                              0.001140
      44     Na       1          9.003408                             -0.003408
      45     Na       1          8.987682                              0.012318
      46     Na       1          9.002603                             -0.002603
      47     Na       1          8.994773                              0.005227
      48     Na       1          9.009262                             -0.009262
      49     Na       1          9.029311                             -0.029311
      50     Na       1          8.993122                              0.006878
      51     Na       1          9.017770                             -0.017770
      52     Na       1          9.006968                             -0.006968
      53     Na       1          9.003666                             -0.003666
      54     Na       1          9.010804                             -0.010804
      55     Na       1          8.991213                              0.008787
      56     Na       1          9.007315                             -0.007315
      57     Na       1          9.006663                             -0.006663
      58     Na       1          8.990016                              0.009984
      59     Na       1          8.993196                              0.006804
      60     Na       1          9.009408                             -0.009408
      61     Na       1          8.989147                              0.010853
      62     Na       1          9.000332                             -0.000332
      63     Na       1          9.003435                             -0.003435
      64     Na       1          9.009543                             -0.009543
      65     Na       1          9.002506                             -0.002506
      66     Na       1          9.005947                             -0.005947
      67     Na       1          9.002421                             -0.002421
      68     Na       1          8.987107                              0.012893
      69     Na       1          9.001946                             -0.001946
      70     Na       1          8.978703                              0.021297
      71     Na       1          8.987479                              0.012521
      72     Na       1          9.007714                             -0.007714
      73     Na       1          8.993446                              0.006554
      74     Na       1          9.001049                             -0.001049
      75     Na       1          8.995612                              0.004388
      76     Na       1          8.999994                              0.000006
      77     Na       1          8.996825                              0.003175
      78     Na       1          8.997492                              0.002508
      79     Na       1          9.008799                             -0.008799
      80     Na       1          9.018249                             -0.018249
      81     Na       1          8.990688                              0.009312
      82     Na       1          8.994446                              0.005554
      83     Na       1          9.003933                             -0.003933
      84     Na       1          9.007749                             -0.007749
      85     Na       1          9.001118                             -0.001118
      86     Na       1          9.011071                             -0.011071
      87     Na       1          8.978679                              0.021321
      88     Na       1          9.005112                             -0.005112
      89     Na       1          8.990882                              0.009118
      90     Na       1          9.002358                             -0.002358
      91     Na       1          8.994406                              0.005594
      92     Na       1          9.004535                             -0.004535
      93     Na       1          8.985391                              0.014609
      94     Na       1          9.009759                             -0.009759
      95     Na       1          8.991512                              0.008488
      96     Na       1          9.005462                             -0.005462
      97     Na       1          9.004989                             -0.004989
      98     Na       1          9.007400                             -0.007400
      99     Na       1          8.995361                              0.004639
     100     Na       1          9.000716                             -0.000716
     101     Na       1          9.008481                             -0.008481
     102     Na       1          8.996145                              0.003855
     103     Na       1          8.992941                              0.007059
     104     Na       1          9.004800                             -0.004800
     105     Na       1          8.995792                              0.004208
     106     Na       1          8.998415                              0.001585
     107     Na       1          9.004102                             -0.004102
     108     Na       1          9.017141                             -0.017141
     109     Na       1          9.010503                             -0.010503
     110     Na       1          9.015338                             -0.015338
     111     Na       1          9.022626                             -0.022626
     112     Na       1          8.991553                              0.008447
     113     Na       1          8.995630                              0.004370
     114     Na       1          8.996031                              0.003969
     115     Na       1          8.983961                              0.016039
     116     Na       1          8.988710                              0.011290
     117     Na       1          9.005310                             -0.005310
     118     Na       1          8.994723                              0.005277
     119     Na       1          8.988191                              0.011809
     120     Na       1          9.011074                             -0.011074
     121     Na       1          9.000718                             -0.000718
     122     Na       1          9.008571                             -0.008571
     123     Na       1          9.008134                             -0.008134
     124     Na       1          9.009298                             -0.009298
     125     Na       1          9.007092                             -0.007092
     126     Na       1          8.996109                              0.003891
     127     Na       1          9.001941                             -0.001941
     128     Na       1          9.001691                             -0.001691
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.003                        -0.003
      7       Na     1       9.000          9.008                        -0.008
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.999                         0.001
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.007                        -0.007
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.008                        -0.008
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.007                        -0.007
     23       Na     1       9.000          9.010                        -0.010
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.002                        -0.002
     27       Na     1       9.000          9.005                        -0.005
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.006                        -0.006
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.005                        -0.005
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.002                        -0.002
     57       Na     1       9.000          8.997                         0.003
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.005                        -0.005
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          9.000                         0.000
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.007                        -0.007
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.006                        -0.006
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.001                        -0.001
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.002                        -0.002
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.002                        -0.002
     79       Na     1       9.000          9.004                        -0.004
     80       Na     1       9.000          9.000                        -0.000
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.008                        -0.008
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.005                        -0.005
     89       Na     1       9.000          9.006                        -0.006
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.005                        -0.005
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.006                        -0.006
     97       Na     1       9.000          9.001                        -0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.004                        -0.004
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.006                        -0.006
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.000                        -0.000
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          9.000                         0.000
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                         0.000
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          9.000                        -0.000
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.462
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401370470        0.0598629530
  Core density on regular grids:             1151.9948758701       -0.0051241299
  Total charge density on r-space grids:        0.0547388230
  Total charge density g-space grids:           0.0547388230


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.575569902312964


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00299895    -0.00140274     0.00142646
      2      1      Na         -0.00465793     0.00194459     0.00289018
      3      1      Na          0.00312434     0.00558220    -0.00047871
      4      1      Na         -0.00372268    -0.00651625     0.00292185
      5      1      Na         -0.00082273    -0.00399927    -0.00114397
      6      1      Na          0.00445145    -0.00513334    -0.00540877
      7      1      Na          0.00101929    -0.00488709     0.00123419
      8      1      Na         -0.00415412     0.00148525    -0.00505957
      9      1      Na          0.00174936     0.00037876    -0.00106463
     10      1      Na          0.00125989    -0.00444549    -0.00499332
     11      1      Na          0.00341022     0.00148525    -0.00390954
     12      1      Na          0.00315747     0.00149861    -0.00319701
     13      1      Na          0.00183635    -0.00291709     0.00279612
     14      1      Na         -0.00380918    -0.00081813     0.00017134
     15      1      Na         -0.00028315    -0.00093171     0.00140431
     16      1      Na         -0.00310566     0.00440820    -0.00314490
     17      1      Na         -0.00030435    -0.00490496    -0.00080142
     18      1      Na          0.00175090    -0.00330054    -0.00384566
     19      1      Na         -0.00410306     0.00052821     0.00009314
     20      1      Na         -0.00511600     0.00096203    -0.00363166
     21      1      Na         -0.00494348     0.00239274    -0.00499325
     22      1      Na          0.00008621     0.00103212     0.00195354
     23      1      Na          0.00506439     0.00022352     0.00333755
     24      1      Na          0.00259647    -0.00074854    -0.00062932
     25      1      Na          0.00075930     0.00198632     0.00528583
     26      1      Na          0.00481041    -0.00040600    -0.00314805
     27      1      Na         -0.00430850    -0.00455196    -0.00391623
     28      1      Na         -0.00303498     0.00031984     0.00050888
     29      1      Na         -0.00144506     0.00335623     0.00495153
     30      1      Na          0.00165778     0.00066016     0.00123509
     31      1      Na          0.00005919    -0.00387183     0.00027573
     32      1      Na         -0.00453349     0.00529643    -0.00099321
     33      1      Na         -0.00359755    -0.00231343    -0.00194827
     34      1      Na         -0.00220778    -0.00153370    -0.00378460
     35      1      Na         -0.00100921     0.00275196    -0.00455411
     36      1      Na          0.00172957     0.00134040    -0.00036689
     37      1      Na         -0.00081827     0.00122753     0.00338601
     38      1      Na          0.00249264    -0.00019755    -0.00472947
     39      1      Na          0.00080547     0.00062719     0.00164704
     40      1      Na         -0.00371804     0.00204356    -0.00102327
     41      1      Na         -0.00085290    -0.00079505    -0.00220689
     42      1      Na          0.00362148     0.00049919     0.00400465
     43      1      Na          0.00446451     0.00300289     0.00330225
     44      1      Na         -0.00176897     0.00447582     0.00260615
     45      1      Na         -0.00110788    -0.00250512     0.00276851
     46      1      Na          0.00084309     0.00317299    -0.00058388
     47      1      Na          0.00451104    -0.00186756     0.00350217
     48      1      Na         -0.00400840     0.00432853     0.00069419
     49      1      Na         -0.00416067    -0.00000739     0.00253938
     50      1      Na          0.00404495     0.00377428    -0.00260745
     51      1      Na         -0.00453301     0.00127542     0.00181962
     52      1      Na         -0.00213268     0.00010595    -0.00105698
     53      1      Na         -0.00467119    -0.00514470     0.00000331
     54      1      Na          0.00058188     0.00008495    -0.00131341
     55      1      Na         -0.00304361     0.00064346    -0.00151958
     56      1      Na         -0.00200833    -0.00101190    -0.00316751
     57      1      Na         -0.00252635     0.00316771     0.00481269
     58      1      Na         -0.00037457     0.00343649    -0.00364925
     59      1      Na         -0.00085810     0.00180894     0.00571310
     60      1      Na         -0.00238821     0.00218111     0.00165755
     61      1      Na          0.00388848     0.00287235    -0.00078507
     62      1      Na         -0.00347787     0.00021737    -0.00046202
     63      1      Na         -0.00049903    -0.00095781     0.00182419
     64      1      Na         -0.00008564    -0.00283735     0.00260321
     65      1      Na         -0.00167141     0.00057782     0.00344861
     66      1      Na          0.00006468    -0.00289234    -0.00295312
     67      1      Na         -0.00345397     0.00300982    -0.00218188
     68      1      Na         -0.00272788     0.00259055     0.00280109
     69      1      Na         -0.00339701    -0.00125980    -0.00067179
     70      1      Na         -0.00060695    -0.00300983    -0.00222422
     71      1      Na          0.00286809     0.00087067     0.00247851
     72      1      Na          0.00257759    -0.00193038     0.00335372
     73      1      Na         -0.00521651    -0.00116155     0.00485093
     74      1      Na         -0.00567597     0.00381764    -0.00266294
     75      1      Na         -0.00216937     0.00459656     0.00325104
     76      1      Na         -0.00364376    -0.00024694     0.00182465
     77      1      Na         -0.00032923    -0.00507728    -0.00121714
     78      1      Na          0.00398616     0.00011681    -0.00517783
     79      1      Na         -0.00269172     0.00043463     0.00052456
     80      1      Na         -0.00099745    -0.00301542     0.00361829
     81      1      Na          0.00343003     0.00132804    -0.00200729
     82      1      Na          0.00157299    -0.00310498    -0.00100415
     83      1      Na         -0.00230218    -0.00119868     0.00132154
     84      1      Na          0.00362815    -0.00219361     0.00191445
     85      1      Na          0.00011178     0.00200069     0.00349288
     86      1      Na          0.00082667    -0.00382605    -0.00009097
     87      1      Na          0.00176524     0.00234237     0.00207538
     88      1      Na          0.00182962    -0.00404588    -0.00572078
     89      1      Na          0.00149895    -0.00179324     0.00075371
     90      1      Na         -0.00029776     0.00495617     0.00098095
     91      1      Na         -0.00424023     0.00108300     0.00172300
     92      1      Na         -0.00435675    -0.00041200     0.00011741
     93      1      Na          0.00231789     0.00108551     0.00250107
     94      1      Na          0.00054524     0.00347143    -0.00107507
     95      1      Na          0.00085435    -0.00088475    -0.00313311
     96      1      Na         -0.00205434    -0.00152441    -0.00185070
     97      1      Na          0.00336348    -0.00393830    -0.00448764
     98      1      Na         -0.00231818     0.00275461    -0.00205221
     99      1      Na          0.00235296     0.00469713     0.00160009
    100      1      Na          0.00109933    -0.00180433    -0.00085379
    101      1      Na          0.00161075    -0.00216273     0.00258045
    102      1      Na         -0.00103156    -0.00342764     0.00150199
    103      1      Na         -0.00151283     0.00129193     0.00134406
    104      1      Na         -0.00148967     0.00179644     0.00140147
    105      1      Na         -0.00280074    -0.00000599     0.00074006
    106      1      Na         -0.00184604    -0.00424735     0.00428306
    107      1      Na          0.00014383     0.00317013    -0.00451262
    108      1      Na         -0.00296000    -0.00059107    -0.00136543
    109      1      Na          0.00336731     0.00075154     0.00300543
    110      1      Na         -0.00138487     0.00253129    -0.00197384
    111      1      Na         -0.00057303     0.00248333     0.00301962
    112      1      Na          0.00533834     0.00652643     0.00217751
    113      1      Na          0.00245634     0.00571057    -0.00001863
    114      1      Na         -0.00245597    -0.00152159    -0.00015897
    115      1      Na         -0.00352325    -0.00060513     0.00601800
    116      1      Na          0.00243154     0.00298183    -0.00506903
    117      1      Na          0.00145892     0.00070679     0.00190245
    118      1      Na          0.00385257     0.00185746    -0.00137308
    119      1      Na          0.00182476     0.00360765    -0.00143874
    120      1      Na          0.00505235    -0.00252077    -0.00245565
    121      1      Na         -0.00281502     0.00294173     0.00503415
    122      1      Na          0.00260683    -0.00140961    -0.00324697
    123      1      Na          0.00034585    -0.00118090     0.00037462
    124      1      Na         -0.00342375    -0.00122391    -0.00386311
    125      1      Na         -0.00219006    -0.00137084     0.00491682
    126      1      Na         -0.00133109     0.00288108    -0.00156853
    127      1      Na         -0.00035032     0.00450449     0.00191309
    128      1      Na         -0.00332945     0.00003191    -0.00151981
 SUM OF ATOMIC FORCES          -0.04740331     0.02849279     0.00416749     0.05546423

 Centre of mass motion (COM):                            x =        0.0000079530
                                                         y =        0.0000087006
                                                         z =        0.0000068961

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               39
 TIME [fs]                    =                                        19.500000
 CONSERVED QUANTITY [hartree] =                              -0.603735631842E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      304.00               264.87
 ENERGY DRIFT PER ATOM [K]    =          0.131526307430E+02   0.309431748070E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757556990E+04  -0.603757281848E+04
 KINETIC ENERGY [hartree]     =          0.206667777974E+00   0.203822753779E+00
 TEMPERATURE [K]              =                     342.575              337.859
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4229
              Total number of matrix elements:                            342549
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               85
              Average number of matrix element:                             5353
              Maximum number of matrix elements:                            6885


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4037
              Percentage non-zero blocks:                                  48.90
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               77
              Average number of matrix elements per CPU:                    5120
              Maximum number of matrix elements per CPU:                    6247

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401248944        0.0598751056
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547509321
  Total charge density g-space grids:           0.0547509321

     1 Broy./Diag. 0.10E+00    4.7     0.01967474     -6037.5707179889 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401246724        0.0598753276
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547511541
  Total charge density g-space grids:           0.0547511541

     2 Broy./Diag. 0.10E+00    6.8     0.00015607     -6037.5439169374  2.68E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401232930        0.0598767070
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547525335
  Total charge density g-space grids:           0.0547525335

     3 Broy./Diag. 0.10E+00    7.7     0.00090666     -6037.5579038382 -1.40E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401229191        0.0598770809
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547529074
  Total charge density g-space grids:           0.0547529074

     4 Broy./Diag. 0.10E+00    8.1     0.00020610     -6037.5669827074 -9.08E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401224974        0.0598775026
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547533291
  Total charge density g-space grids:           0.0547533291

     5 Broy./Diag. 0.10E+00    8.7     0.00026886     -6037.5730486086 -6.07E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401225634        0.0598774366
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547532631
  Total charge density g-space grids:           0.0547532631

     6 Broy./Diag. 0.10E+00    9.5     0.00008468     -6037.5748457351 -1.80E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401228331        0.0598771669
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547529934
  Total charge density g-space grids:           0.0547529934

     7 Broy./Diag. 0.10E+00   10.4     0.00028275     -6037.5733289424  1.52E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401228271        0.0598771729
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547529994
  Total charge density g-space grids:           0.0547529994

     8 Broy./Diag. 0.10E+00   11.5     0.00001958     -6037.5739682862 -6.39E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227816        0.0598772184
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530449
  Total charge density g-space grids:           0.0547530449

     9 Broy./Diag. 0.10E+00   12.8     0.00007903     -6037.5746711371 -7.03E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227766        0.0598772234
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530499
  Total charge density g-space grids:           0.0547530499

    10 Broy./Diag. 0.10E+00   14.2     0.00000894     -6037.5750589644 -3.88E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227669        0.0598772331
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530596
  Total charge density g-space grids:           0.0547530596

    11 Broy./Diag. 0.10E+00   14.2     0.00002038     -6037.5751216284 -6.27E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227688        0.0598772312
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530577
  Total charge density g-space grids:           0.0547530577

    12 Broy./Diag. 0.10E+00   14.2     0.00001398     -6037.5750741963  4.74E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227706        0.0598772294
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530559
  Total charge density g-space grids:           0.0547530559

    13 Broy./Diag. 0.10E+00   14.2     0.00000887     -6037.5749973414  7.69E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227735        0.0598772265
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530530
  Total charge density g-space grids:           0.0547530530

    14 Broy./Diag. 0.10E+00   14.2     0.00000456     -6037.5749465649  5.08E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227762        0.0598772238
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530503
  Total charge density g-space grids:           0.0547530503

    15 Broy./Diag. 0.10E+00   14.2     0.00000501     -6037.5749028224  4.37E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227754        0.0598772246
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530511
  Total charge density g-space grids:           0.0547530511

    16 Broy./Diag. 0.10E+00   14.3     0.00000086     -6037.5748854754  1.73E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227724        0.0598772276
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530541
  Total charge density g-space grids:           0.0547530541

    17 Broy./Diag. 0.10E+00   14.2     0.00000268     -6037.5749092075 -2.37E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227725        0.0598772275
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530541
  Total charge density g-space grids:           0.0547530541

    18 Broy./Diag. 0.10E+00   14.2     0.00000020     -6037.5749090223  1.85E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227729        0.0598772271
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530536
  Total charge density g-space grids:           0.0547530536

    19 Broy./Diag. 0.10E+00   14.2     0.00000075     -6037.5749010009  8.02E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227731        0.0598772269
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530535
  Total charge density g-space grids:           0.0547530535

    20 Broy./Diag. 0.10E+00   14.2     0.00000032     -6037.5748952365  5.76E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227732        0.0598772268
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530533
  Total charge density g-space grids:           0.0547530533

    21 Broy./Diag. 0.10E+00   14.2     0.00000032     -6037.5748927789  2.46E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227731        0.0598772269
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530534
  Total charge density g-space grids:           0.0547530534

    22 Broy./Diag. 0.10E+00   14.2     0.00000016     -6037.5748938931 -1.11E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227730        0.0598772270
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530535
  Total charge density g-space grids:           0.0547530535

    23 Broy./Diag. 0.10E+00   14.2     0.00000013     -6037.5748963281 -2.43E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227730        0.0598772270
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530535
  Total charge density g-space grids:           0.0547530535

    24 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5748970728 -7.45E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9401227730        0.0598772270
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530535
  Total charge density g-space grids:           0.0547530535

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.79401558744939
  Hartree energy:                                            3418.74191911746220
  Exchange-correlation energy:                               -901.46122651556493
  Electronic entropic energy:                                  -0.01886037636164
  Fermi energy:                                                 0.04193203784830

  Total energy:                                             -6037.57489707283548

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.984096                              0.015904
       2     Na       1          9.001704                             -0.001704
       3     Na       1          9.004198                             -0.004198
       4     Na       1          9.022099                             -0.022099
       5     Na       1          8.979823                              0.020177
       6     Na       1          8.998581                              0.001419
       7     Na       1          8.978959                              0.021041
       8     Na       1          9.009868                             -0.009868
       9     Na       1          9.009669                             -0.009669
      10     Na       1          8.978619                              0.021381
      11     Na       1          8.990660                              0.009340
      12     Na       1          8.998708                              0.001292
      13     Na       1          8.997686                              0.002314
      14     Na       1          9.007665                             -0.007665
      15     Na       1          8.986112                              0.013888
      16     Na       1          8.980026                              0.019974
      17     Na       1          8.997423                              0.002577
      18     Na       1          8.998079                              0.001921
      19     Na       1          9.018003                             -0.018003
      20     Na       1          9.006079                             -0.006079
      21     Na       1          8.979289                              0.020711
      22     Na       1          8.999169                              0.000831
      23     Na       1          9.000279                             -0.000279
      24     Na       1          8.969220                              0.030780
      25     Na       1          8.997048                              0.002952
      26     Na       1          9.023476                             -0.023476
      27     Na       1          9.006826                             -0.006826
      28     Na       1          8.996265                              0.003735
      29     Na       1          9.007246                             -0.007246
      30     Na       1          9.000334                             -0.000334
      31     Na       1          8.989213                              0.010787
      32     Na       1          9.014837                             -0.014837
      33     Na       1          8.990855                              0.009145
      34     Na       1          9.004435                             -0.004435
      35     Na       1          8.985944                              0.014056
      36     Na       1          8.995217                              0.004783
      37     Na       1          9.004626                             -0.004626
      38     Na       1          9.007982                             -0.007982
      39     Na       1          9.022710                             -0.022710
      40     Na       1          8.982953                              0.017047
      41     Na       1          9.003462                             -0.003462
      42     Na       1          8.998472                              0.001528
      43     Na       1          8.998762                              0.001238
      44     Na       1          9.003578                             -0.003578
      45     Na       1          8.987609                              0.012391
      46     Na       1          9.002560                             -0.002560
      47     Na       1          8.994215                              0.005785
      48     Na       1          9.009191                             -0.009191
      49     Na       1          9.029567                             -0.029567
      50     Na       1          8.992705                              0.007295
      51     Na       1          9.017972                             -0.017972
      52     Na       1          9.006752                             -0.006752
      53     Na       1          9.004097                             -0.004097
      54     Na       1          9.010925                             -0.010925
      55     Na       1          8.991472                              0.008528
      56     Na       1          9.007413                             -0.007413
      57     Na       1          9.006489                             -0.006489
      58     Na       1          8.990091                              0.009909
      59     Na       1          8.993325                              0.006675
      60     Na       1          9.009920                             -0.009920
      61     Na       1          8.988922                              0.011078
      62     Na       1          9.000349                             -0.000349
      63     Na       1          9.003191                             -0.003191
      64     Na       1          9.009410                             -0.009410
      65     Na       1          9.002682                             -0.002682
      66     Na       1          9.005447                             -0.005447
      67     Na       1          9.002548                             -0.002548
      68     Na       1          8.987103                              0.012897
      69     Na       1          9.001388                             -0.001388
      70     Na       1          8.978652                              0.021348
      71     Na       1          8.987919                              0.012081
      72     Na       1          9.007387                             -0.007387
      73     Na       1          8.993392                              0.006608
      74     Na       1          9.000847                             -0.000847
      75     Na       1          9.000270                             -0.000270
      76     Na       1          8.995347                              0.004653
      77     Na       1          8.996612                              0.003388
      78     Na       1          8.997726                              0.002274
      79     Na       1          9.008541                             -0.008541
      80     Na       1          9.018581                             -0.018581
      81     Na       1          8.990692                              0.009308
      82     Na       1          8.994278                              0.005722
      83     Na       1          9.004248                             -0.004248
      84     Na       1          9.009802                             -0.009802
      85     Na       1          9.001105                             -0.001105
      86     Na       1          9.011047                             -0.011047
      87     Na       1          8.978685                              0.021315
      88     Na       1          9.004778                             -0.004778
      89     Na       1          8.990583                              0.009417
      90     Na       1          9.004114                             -0.004114
      91     Na       1          8.994406                              0.005594
      92     Na       1          9.004511                             -0.004511
      93     Na       1          8.985037                              0.014963
      94     Na       1          9.009919                             -0.009919
      95     Na       1          8.991486                              0.008514
      96     Na       1          9.005232                             -0.005232
      97     Na       1          9.006285                             -0.006285
      98     Na       1          9.007315                             -0.007315
      99     Na       1          8.995970                              0.004030
     100     Na       1          9.000812                             -0.000812
     101     Na       1          9.008801                             -0.008801
     102     Na       1          8.996050                              0.003950
     103     Na       1          8.992752                              0.007248
     104     Na       1          9.004371                             -0.004371
     105     Na       1          8.996245                              0.003755
     106     Na       1          8.998242                              0.001758
     107     Na       1          9.004896                             -0.004896
     108     Na       1          9.017708                             -0.017708
     109     Na       1          9.010708                             -0.010708
     110     Na       1          9.015051                             -0.015051
     111     Na       1          9.023094                             -0.023094
     112     Na       1          8.991245                              0.008755
     113     Na       1          8.995850                              0.004150
     114     Na       1          8.993035                              0.006965
     115     Na       1          8.985001                              0.014999
     116     Na       1          8.977353                              0.022647
     117     Na       1          9.006765                             -0.006765
     118     Na       1          8.994489                              0.005511
     119     Na       1          8.987916                              0.012084
     120     Na       1          9.011569                             -0.011569
     121     Na       1          9.001697                             -0.001697
     122     Na       1          8.997142                              0.002858
     123     Na       1          9.014220                             -0.014220
     124     Na       1          9.006876                             -0.006876
     125     Na       1          9.007605                             -0.007605
     126     Na       1          8.996268                              0.003732
     127     Na       1          9.002231                             -0.002231
     128     Na       1          9.001638                             -0.001638
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.003                        -0.003
      7       Na     1       9.000          9.008                        -0.008
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.999                         0.001
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.007                        -0.007
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.008                        -0.008
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.007                        -0.007
     23       Na     1       9.000          9.010                        -0.010
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.002                        -0.002
     27       Na     1       9.000          9.005                        -0.005
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.004                        -0.004
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.006                        -0.006
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.005                        -0.005
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.002                        -0.002
     57       Na     1       9.000          8.997                         0.003
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.005                        -0.005
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.999                         0.001
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.007                        -0.007
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.006                        -0.006
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.001                        -0.001
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.002                        -0.002
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.008                        -0.008
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.005                        -0.005
     89       Na     1       9.000          9.006                        -0.006
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.005                        -0.005
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.007                        -0.007
     97       Na     1       9.000          9.001                        -0.001
     98       Na     1       9.000          9.005                        -0.005
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.005                        -0.005
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.003                        -0.003
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.006                        -0.006
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.000                        -0.000
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.000                         0.000
    116       Na     1       9.000          9.003                        -0.003
    117       Na     1       9.000          9.000                         0.000
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                         0.000
    122       Na     1       9.000          9.001                        -0.001
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          9.000                        -0.000
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.462
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401227730        0.0598772270
  Core density on regular grids:             1151.9948758265       -0.0051241735
  Total charge density on r-space grids:        0.0547530535
  Total charge density g-space grids:           0.0547530535


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.574897066637277


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00235097    -0.00101500     0.00168455
      2      1      Na         -0.00500665     0.00213758     0.00320814
      3      1      Na          0.00327435    -0.00392876    -0.00006767
      4      1      Na         -0.00445125    -0.00593606     0.00252996
      5      1      Na         -0.00149232    -0.00376106    -0.00132412
      6      1      Na          0.00400020    -0.00467552     0.00507109
      7      1      Na          0.00082001    -0.00459285     0.00084078
      8      1      Na         -0.00357807     0.00190688    -0.00471355
      9      1      Na          0.00106971    -0.00001932    -0.00075361
     10      1      Na          0.00149042    -0.00524962    -0.00482211
     11      1      Na          0.00357456     0.00083145    -0.00364697
     12      1      Na          0.00289759     0.00172911    -0.00366171
     13      1      Na          0.00166504    -0.00315447     0.00226105
     14      1      Na         -0.00353501    -0.00063489    -0.00021205
     15      1      Na         -0.00010970    -0.00156566     0.00124944
     16      1      Na         -0.00379871     0.00419743    -0.00331935
     17      1      Na         -0.00010951    -0.00434616    -0.00122102
     18      1      Na          0.00195478    -0.00356299    -0.00406960
     19      1      Na          0.00507403     0.00036506     0.00028215
     20      1      Na         -0.00486051     0.00054962    -0.00379940
     21      1      Na          0.00522897     0.00224223     0.00476573
     22      1      Na          0.00050429     0.00087905     0.00216146
     23      1      Na          0.00453983     0.00002340     0.00351822
     24      1      Na          0.00357730    -0.00058754    -0.00084667
     25      1      Na          0.00117857     0.00163315    -0.00403210
     26      1      Na          0.00426278    -0.00085257    -0.00365194
     27      1      Na         -0.00456200    -0.00383246    -0.00417045
     28      1      Na         -0.00319935     0.00016525     0.00036067
     29      1      Na         -0.00080806     0.00317264     0.00461782
     30      1      Na          0.00214242     0.00048379     0.00148067
     31      1      Na          0.00025495    -0.00438454    -0.00011299
     32      1      Na         -0.00416556     0.00492567    -0.00146881
     33      1      Na         -0.00447690    -0.00286358    -0.00253594
     34      1      Na         -0.00228594    -0.00105270    -0.00354207
     35      1      Na         -0.00210608     0.00199094    -0.00442868
     36      1      Na          0.00227356     0.00184779    -0.00036867
     37      1      Na         -0.00020771     0.00086078     0.00359041
     38      1      Na          0.00273096    -0.00092387    -0.00499854
     39      1      Na          0.00064087     0.00079268     0.00150819
     40      1      Na         -0.00317726     0.00185382    -0.00120064
     41      1      Na         -0.00102541    -0.00097449    -0.00168673
     42      1      Na          0.00388282     0.00094141     0.00429234
     43      1      Na          0.00474220     0.00331385     0.00351318
     44      1      Na         -0.00201865    -0.00488863     0.00245233
     45      1      Na         -0.00049062    -0.00191825     0.00257632
     46      1      Na          0.00104556     0.00339199    -0.00019701
     47      1      Na          0.00434826    -0.00204312     0.00423768
     48      1      Na         -0.00416772     0.00379107     0.00052058
     49      1      Na         -0.00364599     0.00017806     0.00268741
     50      1      Na          0.00378374     0.00397747    -0.00278191
     51      1      Na          0.00473985     0.00109314     0.00164950
     52      1      Na         -0.00143896     0.00048817    -0.00149622
     53      1      Na         -0.00480824     0.00428687    -0.00043609
     54      1      Na          0.00041598    -0.00008725    -0.00148658
     55      1      Na         -0.00249006     0.00083424    -0.00090897
     56      1      Na         -0.00166839    -0.00062940    -0.00299853
     57      1      Na         -0.00301628     0.00303313     0.00509271
     58      1      Na         -0.00108690     0.00370835    -0.00418576
     59      1      Na         -0.00101462     0.00157887     0.00515191
     60      1      Na         -0.00260991     0.00239893     0.00185439
     61      1      Na          0.00409395     0.00260177    -0.00020082
     62      1      Na         -0.00368934     0.00063358    -0.00064520
     63      1      Na         -0.00032294    -0.00112666     0.00202345
     64      1      Na         -0.00051050    -0.00250378     0.00226810
     65      1      Na         -0.00129064     0.00017343    -0.00550008
     66      1      Na         -0.00011640    -0.00262246    -0.00343372
     67      1      Na         -0.00309370     0.00266643    -0.00264658
     68      1      Na         -0.00309571     0.00224236     0.00221121
     69      1      Na         -0.00364605    -0.00146582    -0.00087036
     70      1      Na         -0.00100900    -0.00315980    -0.00140735
     71      1      Na          0.00249228     0.00044927     0.00163806
     72      1      Na          0.00243505    -0.00156806     0.00355050
     73      1      Na          0.00478826    -0.00044468     0.00450323
     74      1      Na         -0.00523381     0.00314713    -0.00232802
     75      1      Na         -0.00190770    -0.00538128     0.00326794
     76      1      Na         -0.00296248     0.00085402     0.00218134
     77      1      Na          0.00004305    -0.00456732    -0.00179406
     78      1      Na         -0.00587754    -0.00007335    -0.00460338
     79      1      Na         -0.00291909     0.00065338     0.00099060
     80      1      Na         -0.00120671    -0.00388442     0.00395840
     81      1      Na          0.00369325     0.00098663    -0.00272053
     82      1      Na          0.00225347    -0.00334974    -0.00060111
     83      1      Na         -0.00211299    -0.00059687     0.00116620
     84      1      Na         -0.00595136    -0.00260188     0.00157854
     85      1      Na          0.00054940     0.00219876     0.00372082
     86      1      Na          0.00104383    -0.00404763    -0.00049938
     87      1      Na          0.00158741     0.00175379     0.00188743
     88      1      Na          0.00149587    -0.00372826     0.00418051
     89      1      Na          0.00092147    -0.00219979     0.00114837
     90      1      Na         -0.00010802     0.00474692     0.00115181
     91      1      Na         -0.00395678     0.00088911     0.00216614
     92      1      Na         -0.00458591    -0.00057508    -0.00004062
     93      1      Na          0.00255360     0.00092488     0.00320004
     94      1      Na          0.00072634     0.00321708    -0.00065878
     95      1      Na          0.00129870    -0.00109861    -0.00368718
     96      1      Na         -0.00223146    -0.00171862    -0.00167297
     97      1      Na          0.00310905    -0.00415324    -0.00388810
     98      1      Na         -0.00246616     0.00243364    -0.00170271
     99      1      Na          0.00218513     0.00439216     0.00140454
    100      1      Na          0.00095242    -0.00146647    -0.00101939
    101      1      Na          0.00205378    -0.00187115     0.00275877
    102      1      Na         -0.00044271    -0.00313577     0.00170643
    103      1      Na         -0.00170401     0.00171690     0.00155177
    104      1      Na         -0.00168883     0.00200394     0.00127964
    105      1      Na         -0.00375231    -0.00037477     0.00055806
    106      1      Na         -0.00114316    -0.00439485     0.00370453
    107      1      Na         -0.00026992     0.00399525     0.00488596
    108      1      Na         -0.00237666    -0.00095053    -0.00118559
    109      1      Na          0.00318733     0.00058556     0.00269553
    110      1      Na         -0.00184282     0.00279803    -0.00137451
    111      1      Na         -0.00099238     0.00299316     0.00329588
    112      1      Na          0.00457896     0.00573180     0.00178445
    113      1      Na          0.00350337     0.00610007     0.00015119
    114      1      Na         -0.00261654    -0.00132550    -0.00051651
    115      1      Na         -0.00262335    -0.00099123    -0.00335054
    116      1      Na          0.00207711     0.00235340    -0.00402030
    117      1      Na          0.00138289     0.00115700     0.00210330
    118      1      Na          0.00358595     0.00152010    -0.00153988
    119      1      Na          0.00164992     0.00329831    -0.00077907
    120      1      Na          0.00447638    -0.00213268    -0.00260402
    121      1      Na         -0.00297741     0.00312576     0.00478668
    122      1      Na          0.00246951    -0.00060561    -0.00386465
    123      1      Na          0.00018937    -0.00083543     0.00054987
    124      1      Na         -0.00360565    -0.00193900    -0.00362133
    125      1      Na         -0.00186410    -0.00154898     0.00513986
    126      1      Na         -0.00178540     0.00313988    -0.00202653
    127      1      Na          0.00002303     0.00507638     0.00239401
    128      1      Na         -0.00354138     0.00024497    -0.00168535
 SUM OF ATOMIC FORCES          -0.02906857     0.00648864     0.01506673     0.03337800

 Centre of mass motion (COM):                            x =        0.0000078187
                                                         y =        0.0000087846
                                                         z =        0.0000069462

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               40
 TIME [fs]                    =                                        20.000000
 CONSERVED QUANTITY [hartree] =                              -0.603735561389E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.87               265.84
 ENERGY DRIFT PER ATOM [K]    =          0.148906973948E+02   0.338922697856E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757489707E+04  -0.603757287044E+04
 KINETIC ENERGY [hartree]     =          0.207457438523E+00   0.203913620897E+00
 TEMPERATURE [K]              =                     343.883              338.009
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4231
              Total number of matrix elements:                            342711
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               86
              Average number of matrix element:                             5355
              Maximum number of matrix elements:                            6966


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4039
              Percentage non-zero blocks:                                  48.92
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               78
              Average number of matrix elements per CPU:                    5122
              Maximum number of matrix elements per CPU:                    6328

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401089982        0.0598910018
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547702578
  Total charge density g-space grids:           0.0547702578

     1 Broy./Diag. 0.10E+00    4.7     0.01959319     -6037.5686850451 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401089143        0.0598910857
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547703418
  Total charge density g-space grids:           0.0547703418

     2 Broy./Diag. 0.10E+00    6.8     0.00013513     -6037.5819492376 -1.33E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401083335        0.0598916665
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547709226
  Total charge density g-space grids:           0.0547709226

     3 Broy./Diag. 0.10E+00    7.7     0.00091509     -6037.5758203714  6.13E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401082054        0.0598917946
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547710507
  Total charge density g-space grids:           0.0547710507

     4 Broy./Diag. 0.10E+00    8.1     0.00022383     -6037.5726938745  3.13E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401080449        0.0598919551
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547712111
  Total charge density g-space grids:           0.0547712111

     5 Broy./Diag. 0.10E+00    8.7     0.00032173     -6037.5711702277  1.52E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401080626        0.0598919374
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711935
  Total charge density g-space grids:           0.0547711935

     6 Broy./Diag. 0.10E+00    9.5     0.00011697     -6037.5713095976 -1.39E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081234        0.0598918766
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711326
  Total charge density g-space grids:           0.0547711326

     7 Broy./Diag. 0.10E+00   10.4     0.00030188     -6037.5729221447 -1.61E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081293        0.0598918707
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711267
  Total charge density g-space grids:           0.0547711267

     8 Broy./Diag. 0.10E+00   11.5     0.00002587     -6037.5736290478 -7.07E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081488        0.0598918512
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711073
  Total charge density g-space grids:           0.0547711073

     9 Broy./Diag. 0.10E+00   12.8     0.00009136     -6037.5734848766  1.44E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081476        0.0598918524
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711085
  Total charge density g-space grids:           0.0547711085

    10 Broy./Diag. 0.10E+00   14.2     0.00001067     -6037.5735536847 -6.88E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081434        0.0598918566
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711126
  Total charge density g-space grids:           0.0547711126

    11 Broy./Diag. 0.10E+00   14.2     0.00002275     -6037.5735271092  2.66E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081396        0.0598918604
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711165
  Total charge density g-space grids:           0.0547711165

    12 Broy./Diag. 0.10E+00   14.2     0.00001606     -6037.5735475296 -2.04E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081373        0.0598918627
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711187
  Total charge density g-space grids:           0.0547711187

    13 Broy./Diag. 0.10E+00   14.2     0.00001078     -6037.5735574122 -9.88E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081389        0.0598918611
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711171
  Total charge density g-space grids:           0.0547711171

    14 Broy./Diag. 0.10E+00   14.2     0.00000484     -6037.5735676462 -1.02E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081408        0.0598918592
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711152
  Total charge density g-space grids:           0.0547711152

    15 Broy./Diag. 0.10E+00   14.2     0.00000553     -6037.5735736829 -6.04E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081407        0.0598918593
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711153
  Total charge density g-space grids:           0.0547711153

    16 Broy./Diag. 0.10E+00   14.3     0.00000092     -6037.5735645402  9.14E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081402        0.0598918598
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711159
  Total charge density g-space grids:           0.0547711159

    17 Broy./Diag. 0.10E+00   14.2     0.00000317     -6037.5735461151  1.84E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081401        0.0598918599
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711160
  Total charge density g-space grids:           0.0547711160

    18 Broy./Diag. 0.10E+00   14.2     0.00000031     -6037.5735367897  9.33E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081399        0.0598918601
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711161
  Total charge density g-space grids:           0.0547711161

    19 Broy./Diag. 0.10E+00   14.2     0.00000091     -6037.5735375876 -7.98E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081399        0.0598918601
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711162
  Total charge density g-space grids:           0.0547711162

    20 Broy./Diag. 0.10E+00   14.2     0.00000045     -6037.5735381771 -5.89E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081399        0.0598918601
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711162
  Total charge density g-space grids:           0.0547711162

    21 Broy./Diag. 0.10E+00   14.2     0.00000035     -6037.5735391911 -1.01E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081400        0.0598918600
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711161
  Total charge density g-space grids:           0.0547711161

    22 Broy./Diag. 0.10E+00   14.2     0.00000017     -6037.5735390481  1.43E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081400        0.0598918600
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711160
  Total charge density g-space grids:           0.0547711160

    23 Broy./Diag. 0.10E+00   14.2     0.00000018     -6037.5735389270  1.21E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081400        0.0598918600
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711160
  Total charge density g-space grids:           0.0547711160

    24 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5735390021 -7.51E-08

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9401081400        0.0598918600
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711160
  Total charge density g-space grids:           0.0547711160

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.80024410454735
  Hartree energy:                                            3418.73844078474667
  Exchange-correlation energy:                               -901.46269375019062
  Electronic entropic energy:                                  -0.01878525515954
  Fermi energy:                                                 0.04190876347130

  Total energy:                                             -6037.57353900212820

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.984849                              0.015151
       2     Na       1          8.999601                              0.000399
       3     Na       1          9.009511                             -0.009511
       4     Na       1          9.007505                             -0.007505
       5     Na       1          8.982563                              0.017437
       6     Na       1          8.996339                              0.003661
       7     Na       1          8.980646                              0.019354
       8     Na       1          9.011442                             -0.011442
       9     Na       1          9.006786                             -0.006786
      10     Na       1          8.978920                              0.021080
      11     Na       1          8.993559                              0.006441
      12     Na       1          8.998194                              0.001806
      13     Na       1          8.999170                              0.000830
      14     Na       1          9.009130                             -0.009130
      15     Na       1          8.973984                              0.026016
      16     Na       1          8.981131                              0.018869
      17     Na       1          8.996841                              0.003159
      18     Na       1          8.998191                              0.001809
      19     Na       1          9.017702                             -0.017702
      20     Na       1          9.006522                             -0.006522
      21     Na       1          8.978717                              0.021283
      22     Na       1          8.999092                              0.000908
      23     Na       1          9.002112                             -0.002112
      24     Na       1          8.968722                              0.031278
      25     Na       1          8.997786                              0.002214
      26     Na       1          9.011903                             -0.011903
      27     Na       1          9.007994                             -0.007994
      28     Na       1          8.994283                              0.005717
      29     Na       1          9.007246                             -0.007246
      30     Na       1          9.000549                             -0.000549
      31     Na       1          8.988752                              0.011248
      32     Na       1          9.014465                             -0.014465
      33     Na       1          8.992167                              0.007833
      34     Na       1          9.004239                             -0.004239
      35     Na       1          8.990820                              0.009180
      36     Na       1          8.997838                              0.002162
      37     Na       1          9.008567                             -0.008567
      38     Na       1          9.007530                             -0.007530
      39     Na       1          9.025575                             -0.025575
      40     Na       1          8.986980                              0.013020
      41     Na       1          9.003107                             -0.003107
      42     Na       1          8.998133                              0.001867
      43     Na       1          9.000014                             -0.000014
      44     Na       1          9.003247                             -0.003247
      45     Na       1          8.989838                              0.010162
      46     Na       1          9.001741                             -0.001741
      47     Na       1          8.993392                              0.006608
      48     Na       1          9.011568                             -0.011568
      49     Na       1          9.029830                             -0.029830
      50     Na       1          8.992862                              0.007138
      51     Na       1          9.018297                             -0.018297
      52     Na       1          9.006495                             -0.006495
      53     Na       1          9.004118                             -0.004118
      54     Na       1          9.013573                             -0.013573
      55     Na       1          8.991567                              0.008433
      56     Na       1          9.006623                             -0.006623
      57     Na       1          9.007190                             -0.007190
      58     Na       1          8.991955                              0.008045
      59     Na       1          8.994066                              0.005934
      60     Na       1          9.011640                             -0.011640
      61     Na       1          8.989519                              0.010481
      62     Na       1          8.999296                              0.000704
      63     Na       1          9.002914                             -0.002914
      64     Na       1          9.008618                             -0.008618
      65     Na       1          8.998146                              0.001854
      66     Na       1          9.007522                             -0.007522
      67     Na       1          9.002448                             -0.002448
      68     Na       1          8.993175                              0.006825
      69     Na       1          9.003365                             -0.003365
      70     Na       1          8.980724                              0.019276
      71     Na       1          8.987898                              0.012102
      72     Na       1          9.008369                             -0.008369
      73     Na       1          8.993735                              0.006265
      74     Na       1          9.002416                             -0.002416
      75     Na       1          9.001742                             -0.001742
      76     Na       1          8.996893                              0.003107
      77     Na       1          8.996720                              0.003280
      78     Na       1          8.995443                              0.004557
      79     Na       1          9.009468                             -0.009468
      80     Na       1          9.008376                             -0.008376
      81     Na       1          8.991490                              0.008510
      82     Na       1          8.994586                              0.005414
      83     Na       1          9.004096                             -0.004096
      84     Na       1          9.010472                             -0.010472
      85     Na       1          9.001893                             -0.001893
      86     Na       1          8.999254                              0.000746
      87     Na       1          8.983967                              0.016033
      88     Na       1          9.001432                             -0.001432
      89     Na       1          8.990888                              0.009112
      90     Na       1          9.004418                             -0.004418
      91     Na       1          8.993775                              0.006225
      92     Na       1          9.005683                             -0.005683
      93     Na       1          8.983200                              0.016800
      94     Na       1          9.012123                             -0.012123
      95     Na       1          8.992582                              0.007418
      96     Na       1          9.005509                             -0.005509
      97     Na       1          9.008880                             -0.008880
      98     Na       1          9.008796                             -0.008796
      99     Na       1          8.992556                              0.007444
     100     Na       1          9.007635                             -0.007635
     101     Na       1          8.996620                              0.003380
     102     Na       1          8.997684                              0.002316
     103     Na       1          8.992555                              0.007445
     104     Na       1          9.008747                             -0.008747
     105     Na       1          8.986037                              0.013963
     106     Na       1          8.999905                              0.000095
     107     Na       1          8.993954                              0.006046
     108     Na       1          9.018051                             -0.018051
     109     Na       1          9.007247                             -0.007247
     110     Na       1          9.015802                             -0.015802
     111     Na       1          9.022482                             -0.022482
     112     Na       1          8.999083                              0.000917
     113     Na       1          8.998986                              0.001014
     114     Na       1          8.992760                              0.007240
     115     Na       1          8.984849                              0.015151
     116     Na       1          8.977080                              0.022920
     117     Na       1          9.007746                             -0.007746
     118     Na       1          8.995889                              0.004111
     119     Na       1          8.993234                              0.006766
     120     Na       1          9.011740                             -0.011740
     121     Na       1          9.001219                             -0.001219
     122     Na       1          8.998450                              0.001550
     123     Na       1          9.014459                             -0.014459
     124     Na       1          9.007435                             -0.007435
     125     Na       1          9.009090                             -0.009090
     126     Na       1          8.996573                              0.003427
     127     Na       1          9.003715                             -0.003715
     128     Na       1          9.001410                             -0.001410
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.003                        -0.003
      7       Na     1       9.000          9.008                        -0.008
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.998                         0.002
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.007                        -0.007
     15       Na     1       9.000          9.003                        -0.003
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.008                        -0.008
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.007                        -0.007
     23       Na     1       9.000          9.010                        -0.010
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.002                        -0.002
     27       Na     1       9.000          9.005                        -0.005
     28       Na     1       9.000          9.004                        -0.004
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.006                        -0.006
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.000                        -0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.005                        -0.005
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.001                        -0.001
     57       Na     1       9.000          8.997                         0.003
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.999                         0.001
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.007                        -0.007
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.006                        -0.006
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.003                        -0.003
     73       Na     1       9.000          9.001                        -0.001
     74       Na     1       9.000          9.004                        -0.004
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.008                        -0.008
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.005                        -0.005
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.007                        -0.007
     97       Na     1       9.000          9.001                        -0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.004                        -0.004
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.005                        -0.005
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.006                        -0.006
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          9.001                        -0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.000                         0.000
    116       Na     1       9.000          9.003                        -0.003
    117       Na     1       9.000          9.000                         0.000
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                         0.000
    122       Na     1       9.000          9.001                        -0.001
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          9.000                        -0.000
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.462
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401081400        0.0598918600
  Core density on regular grids:             1151.9948792561       -0.0051207439
  Total charge density on r-space grids:        0.0547711161
  Total charge density g-space grids:           0.0547711161


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.573539253176932


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00180412    -0.00065484     0.00186991
      2      1      Na          0.00526489     0.00233365     0.00345962
      3      1      Na          0.00349511    -0.00367872     0.00035290
      4      1      Na         -0.00561864    -0.00452396     0.00252082
      5      1      Na         -0.00215925    -0.00350788    -0.00150432
      6      1      Na          0.00308927    -0.00406713     0.00391331
      7      1      Na          0.00062861    -0.00430168     0.00041862
      8      1      Na         -0.00307328     0.00133438    -0.00430481
      9      1      Na          0.00144820    -0.00044097    -0.00043933
     10      1      Na          0.00169639     0.00418055    -0.00454917
     11      1      Na          0.00371761     0.00018003    -0.00343934
     12      1      Na          0.00264073     0.00195316    -0.00415427
     13      1      Na          0.00151569    -0.00338696     0.00265886
     14      1      Na         -0.00331535    -0.00050018    -0.00056917
     15      1      Na          0.00054470    -0.00225557     0.00062756
     16      1      Na         -0.00457290     0.00394501    -0.00354565
     17      1      Na          0.00007461    -0.00382355    -0.00161877
     18      1      Na          0.00216752    -0.00377807    -0.00429922
     19      1      Na          0.00481318     0.00018047     0.00047284
     20      1      Na         -0.00459215     0.00015058    -0.00397632
     21      1      Na          0.00481802     0.00206289     0.00383352
     22      1      Na          0.00094302     0.00070808     0.00239835
     23      1      Na          0.00402510    -0.00018009     0.00368199
     24      1      Na         -0.00482418    -0.00040293    -0.00103402
     25      1      Na          0.00162720     0.00127642    -0.00373007
     26      1      Na          0.00377118    -0.00170271    -0.00458968
     27      1      Na         -0.00483707    -0.00317872    -0.00444898
     28      1      Na         -0.00343282    -0.00008296     0.00017050
     29      1      Na         -0.00014432     0.00301685     0.00430545
     30      1      Na          0.00265075     0.00027283     0.00168287
     31      1      Na          0.00044153     0.00450101    -0.00052455
     32      1      Na         -0.00381921     0.00463736    -0.00188164
     33      1      Na          0.00482647    -0.00337904    -0.00303989
     34      1      Na         -0.00239152    -0.00064383    -0.00329677
     35      1      Na         -0.00276467     0.00160964    -0.00427844
     36      1      Na          0.00280229     0.00234439    -0.00057018
     37      1      Na          0.00051952     0.00041931     0.00395665
     38      1      Na          0.00302824    -0.00162718    -0.00538118
     39      1      Na          0.00053427     0.00079577     0.00147008
     40      1      Na         -0.00271109     0.00187027    -0.00144092
     41      1      Na         -0.00120938    -0.00114712    -0.00114615
     42      1      Na          0.00415674     0.00142005    -0.00554566
     43      1      Na          0.00505944     0.00354712     0.00377321
     44      1      Na         -0.00220245    -0.00464905     0.00226775
     45      1      Na          0.00000714    -0.00142139     0.00237539
     46      1      Na          0.00123545     0.00361728     0.00019419
     47      1      Na          0.00419811    -0.00213275     0.00504315
     48      1      Na         -0.00432014     0.00324390     0.00036913
     49      1      Na         -0.00306527     0.00041798     0.00290737
     50      1      Na          0.00350002     0.00419702    -0.00295548
     51      1      Na          0.00446463     0.00089833     0.00143300
     52      1      Na         -0.00187013     0.00086933    -0.00190450
     53      1      Na         -0.00495867     0.00347284    -0.00088097
     54      1      Na          0.00027845    -0.00022178    -0.00169974
     55      1      Na         -0.00194753     0.00103585    -0.00030286
     56      1      Na         -0.00136248    -0.00021078    -0.00280482
     57      1      Na         -0.00358958     0.00292478     0.00544102
     58      1      Na         -0.00177358     0.00396219     0.00498363
     59      1      Na         -0.00116127     0.00141665     0.00463914
     60      1      Na         -0.00287546     0.00270357     0.00190349
     61      1      Na          0.00424432     0.00230237    -0.00060383
     62      1      Na         -0.00392460     0.00105170    -0.00074096
     63      1      Na         -0.00015509    -0.00130907     0.00219689
     64      1      Na         -0.00095841    -0.00226973     0.00194214
     65      1      Na         -0.00047827    -0.00038600    -0.00455450
     66      1      Na         -0.00027048    -0.00226015     0.00561392
     67      1      Na         -0.00284855     0.00234538    -0.00309100
     68      1      Na         -0.00350970     0.00197310     0.00156956
     69      1      Na         -0.00384321    -0.00161659    -0.00104784
     70      1      Na         -0.00139448    -0.00333664    -0.00164620
     71      1      Na          0.00219806     0.00002589     0.00070092
     72      1      Na          0.00230713    -0.00117173     0.00379133
     73      1      Na          0.00457546     0.00030016     0.00418450
     74      1      Na         -0.00480098     0.00245300    -0.00202923
     75      1      Na         -0.00151906    -0.00509845     0.00345234
     76      1      Na         -0.00268381     0.00151212     0.00239418
     77      1      Na          0.00040847    -0.00404569    -0.00242352
     78      1      Na         -0.00550798    -0.00025204    -0.00396893
     79      1      Na         -0.00316081     0.00088110     0.00145558
     80      1      Na         -0.00135565     0.00502365     0.00460657
     81      1      Na          0.00403137     0.00061289    -0.00346787
     82      1      Na          0.00298880    -0.00361444    -0.00018495
     83      1      Na         -0.00192654    -0.00002105     0.00098832
     84      1      Na         -0.00571474    -0.00301750     0.00125000
     85      1      Na          0.00098215     0.00239815     0.00399306
     86      1      Na          0.00128399    -0.00383105    -0.00135466
     87      1      Na          0.00138808     0.00114482     0.00170022
     88      1      Na          0.00114839    -0.00339563     0.00386052
     89      1      Na          0.00034089    -0.00264841     0.00155621
     90      1      Na          0.00011073     0.00449963     0.00138394
     91      1      Na         -0.00364825     0.00067782     0.00255556
     92      1      Na         -0.00479043    -0.00076042    -0.00018780
     93      1      Na          0.00325829     0.00034837     0.00410343
     94      1      Na          0.00093552     0.00296741    -0.00033373
     95      1      Na          0.00175735    -0.00130274     0.00537250
     96      1      Na         -0.00244276    -0.00191507    -0.00146971
     97      1      Na          0.00283154    -0.00432718    -0.00334626
     98      1      Na         -0.00263709     0.00217236    -0.00134686
     99      1      Na          0.00198182     0.00413444     0.00120173
    100      1      Na          0.00079167    -0.00112058    -0.00116039
    101      1      Na          0.00144829    -0.00196890     0.00337844
    102      1      Na         -0.00087136    -0.00285525     0.00189618
    103      1      Na         -0.00190796     0.00212211     0.00171372
    104      1      Na         -0.00190554     0.00225788     0.00112829
    105      1      Na          0.00414003    -0.00073631     0.00080910
    106      1      Na         -0.00051102    -0.00457424     0.00312809
    107      1      Na         -0.00069259     0.00515857     0.00402860
    108      1      Na         -0.00179684    -0.00136731    -0.00101231
    109      1      Na          0.00300130     0.00040059     0.00236826
    110      1      Na         -0.00230575     0.00302992    -0.00182510
    111      1      Na         -0.00037933     0.00355746     0.00361408
    112      1      Na          0.00393598     0.00507622     0.00146236
    113      1      Na          0.00460540    -0.00376951     0.00034351
    114      1      Na         -0.00277642    -0.00111682    -0.00091191
    115      1      Na         -0.00170462    -0.00139316    -0.00247971
    116      1      Na          0.00171059     0.00213952    -0.00341031
    117      1      Na          0.00118784     0.00156039     0.00231475
    118      1      Na          0.00332382     0.00118037    -0.00169799
    119      1      Na          0.00146461     0.00303035    -0.00011879
    120      1      Na          0.00396443    -0.00175072    -0.00272690
    121      1      Na         -0.00315111     0.00330556     0.00450269
    122      1      Na          0.00233880    -0.00021354    -0.00405009
    123      1      Na          0.00005149    -0.00049553     0.00072252
    124      1      Na         -0.00385886    -0.00262558    -0.00333404
    125      1      Na         -0.00155491    -0.00174660     0.00543479
    126      1      Na         -0.00229613     0.00339006    -0.00252822
    127      1      Na          0.00044686    -0.00391477     0.00174743
    128      1      Na         -0.00373887     0.00044904    -0.00184689
 SUM OF ATOMIC FORCES          -0.01064293     0.01285366     0.02883316     0.03331426

 Centre of mass motion (COM):                            x =        0.0000077632
                                                         y =        0.0000088449
                                                         z =        0.0000070488

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               41
 TIME [fs]                    =                                        20.500000
 CONSERVED QUANTITY [hartree] =                              -0.603735409431E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.96               266.77
 ENERGY DRIFT PER ATOM [K]    =          0.186394844731E+02   0.376118447842E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757353925E+04  -0.603757288675E+04
 KINETIC ENERGY [hartree]     =          0.208715112097E+00   0.204030730439E+00
 TEMPERATURE [K]              =                     345.968              338.203
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4234
              Total number of matrix elements:                            342954
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               86
              Average number of matrix element:                             5359
              Maximum number of matrix elements:                            6966


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4042
              Percentage non-zero blocks:                                  48.96
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               78
              Average number of matrix elements per CPU:                    5126
              Maximum number of matrix elements per CPU:                    6328

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9401002109        0.0598997891
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547790656
  Total charge density g-space grids:           0.0547790656

     1 Broy./Diag. 0.10E+00    4.7     0.02474094     -6037.5660322209 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400999821        0.0599000179
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547792944
  Total charge density g-space grids:           0.0547792944

     2 Broy./Diag. 0.10E+00    6.8     0.00018830     -6037.5787513790 -1.27E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400984603        0.0599015397
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547808161
  Total charge density g-space grids:           0.0547808161

     3 Broy./Diag. 0.10E+00    7.7     0.00121234     -6037.5730828602  5.67E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400981037        0.0599018963
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547811728
  Total charge density g-space grids:           0.0547811728

     4 Broy./Diag. 0.10E+00    8.1     0.00031682     -6037.5703462225  2.74E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400977126        0.0599022874
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547815639
  Total charge density g-space grids:           0.0547815639

     5 Broy./Diag. 0.10E+00    8.7     0.00039268     -6037.5690288170  1.32E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400977526        0.0599022474
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547815239
  Total charge density g-space grids:           0.0547815239

     6 Broy./Diag. 0.10E+00    9.5     0.00015731     -6037.5693238785 -2.95E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400978652        0.0599021348
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547814113
  Total charge density g-space grids:           0.0547814113

     7 Broy./Diag. 0.10E+00   10.4     0.00030310     -6037.5706905781 -1.37E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400978871        0.0599021129
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813894
  Total charge density g-space grids:           0.0547813894

     8 Broy./Diag. 0.10E+00   11.5     0.00003827     -6037.5715143584 -8.24E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979407        0.0599020593
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813358
  Total charge density g-space grids:           0.0547813358

     9 Broy./Diag. 0.10E+00   12.8     0.00010051     -6037.5716883731 -1.74E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979365        0.0599020635
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813400
  Total charge density g-space grids:           0.0547813400

    10 Broy./Diag. 0.10E+00   14.2     0.00001578     -6037.5718781145 -1.90E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979240        0.0599020760
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813524
  Total charge density g-space grids:           0.0547813524

    11 Broy./Diag. 0.10E+00   14.2     0.00003156     -6037.5718239743  5.41E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979124        0.0599020876
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813641
  Total charge density g-space grids:           0.0547813641

    12 Broy./Diag. 0.10E+00   14.2     0.00002249     -6037.5717900986  3.39E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979064        0.0599020936
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813701
  Total charge density g-space grids:           0.0547813701

    13 Broy./Diag. 0.10E+00   14.2     0.00001359     -6037.5717540366  3.61E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979109        0.0599020891
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813656
  Total charge density g-space grids:           0.0547813656

    14 Broy./Diag. 0.10E+00   14.2     0.00000767     -6037.5717594490 -5.41E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979159        0.0599020841
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813606
  Total charge density g-space grids:           0.0547813606

    15 Broy./Diag. 0.10E+00   14.2     0.00000778     -6037.5717702765 -1.08E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979157        0.0599020843
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813607
  Total charge density g-space grids:           0.0547813607

    16 Broy./Diag. 0.10E+00   14.2     0.00000120     -6037.5717573526  1.29E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979148        0.0599020852
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813617
  Total charge density g-space grids:           0.0547813617

    17 Broy./Diag. 0.10E+00   14.2     0.00000414     -6037.5717372456  2.01E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979146        0.0599020854
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813619
  Total charge density g-space grids:           0.0547813619

    18 Broy./Diag. 0.10E+00   14.3     0.00000037     -6037.5717269101  1.03E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979141        0.0599020859
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813624
  Total charge density g-space grids:           0.0547813624

    19 Broy./Diag. 0.10E+00   14.2     0.00000139     -6037.5717282765 -1.37E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979141        0.0599020859
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813624
  Total charge density g-space grids:           0.0547813624

    20 Broy./Diag. 0.10E+00   14.2     0.00000038     -6037.5717287350 -4.58E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979142        0.0599020858
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813623
  Total charge density g-space grids:           0.0547813623

    21 Broy./Diag. 0.10E+00   14.2     0.00000036     -6037.5717298807 -1.15E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979143        0.0599020857
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813621
  Total charge density g-space grids:           0.0547813621

    22 Broy./Diag. 0.10E+00   14.2     0.00000034     -6037.5717301603 -2.80E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979145        0.0599020855
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813620
  Total charge density g-space grids:           0.0547813620

    23 Broy./Diag. 0.10E+00   14.2     0.00000023     -6037.5717304949 -3.35E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979144        0.0599020856
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813621
  Total charge density g-space grids:           0.0547813621

    24 Broy./Diag. 0.10E+00   14.2     0.00000005     -6037.5717305440 -4.90E-08

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9400979144        0.0599020856
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813621
  Total charge density g-space grids:           0.0547813621

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.80815923564342
  Hartree energy:                                            3418.73394435137288
  Exchange-correlation energy:                               -901.46440447264092
  Electronic entropic energy:                                  -0.01868477315920
  Fermi energy:                                                 0.04187747405595

  Total energy:                                             -6037.57173054397481

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.989856                              0.010144
       2     Na       1          8.984339                              0.015661
       3     Na       1          9.012550                             -0.012550
       4     Na       1          8.997668                              0.002332
       5     Na       1          8.988427                              0.011573
       6     Na       1          8.993617                              0.006383
       7     Na       1          8.968850                              0.031150
       8     Na       1          9.010936                             -0.010936
       9     Na       1          9.007361                             -0.007361
      10     Na       1          8.978341                              0.021659
      11     Na       1          8.995096                              0.004904
      12     Na       1          8.998685                              0.001315
      13     Na       1          8.999253                              0.000747
      14     Na       1          9.009040                             -0.009040
      15     Na       1          8.975542                              0.024458
      16     Na       1          8.981083                              0.018917
      17     Na       1          8.997172                              0.002828
      18     Na       1          8.997815                              0.002185
      19     Na       1          9.017607                             -0.017607
      20     Na       1          9.006500                             -0.006500
      21     Na       1          8.979437                              0.020563
      22     Na       1          8.998928                              0.001072
      23     Na       1          9.002433                             -0.002433
      24     Na       1          8.967710                              0.032290
      25     Na       1          8.999450                              0.000550
      26     Na       1          8.995467                              0.004533
      27     Na       1          9.009135                             -0.009135
      28     Na       1          8.992659                              0.007341
      29     Na       1          9.008230                             -0.008230
      30     Na       1          8.990868                              0.009132
      31     Na       1          8.993037                              0.006963
      32     Na       1          9.006168                             -0.006168
      33     Na       1          9.000321                             -0.000321
      34     Na       1          8.994857                              0.005143
      35     Na       1          8.997241                              0.002759
      36     Na       1          9.001684                             -0.001684
      37     Na       1          9.014544                             -0.014544
      38     Na       1          9.008328                             -0.008328
      39     Na       1          9.017011                             -0.017011
      40     Na       1          8.995166                              0.004834
      41     Na       1          9.003938                             -0.003938
      42     Na       1          8.997967                              0.002033
      43     Na       1          9.004097                             -0.004097
      44     Na       1          9.002309                             -0.002309
      45     Na       1          8.990497                              0.009503
      46     Na       1          9.001979                             -0.001979
      47     Na       1          8.995271                              0.004729
      48     Na       1          9.011292                             -0.011292
      49     Na       1          9.030643                             -0.030643
      50     Na       1          8.992495                              0.007505
      51     Na       1          9.018299                             -0.018299
      52     Na       1          9.004614                             -0.004614
      53     Na       1          9.004869                             -0.004869
      54     Na       1          9.014152                             -0.014152
      55     Na       1          8.991402                              0.008598
      56     Na       1          9.006162                             -0.006162
      57     Na       1          9.009726                             -0.009726
      58     Na       1          8.984933                              0.015067
      59     Na       1          8.999580                              0.000420
      60     Na       1          9.014553                             -0.014553
      61     Na       1          8.990223                              0.009777
      62     Na       1          9.001874                             -0.001874
      63     Na       1          9.007136                             -0.007136
      64     Na       1          9.016435                             -0.016435
      65     Na       1          8.987579                              0.012421
      66     Na       1          9.009156                             -0.009156
      67     Na       1          9.003824                             -0.003824
      68     Na       1          8.992239                              0.007761
      69     Na       1          9.003178                             -0.003178
      70     Na       1          8.981517                              0.018483
      71     Na       1          8.985760                              0.014240
      72     Na       1          9.010666                             -0.010666
      73     Na       1          8.997058                              0.002942
      74     Na       1          9.002458                             -0.002458
      75     Na       1          9.002925                             -0.002925
      76     Na       1          8.997850                              0.002150
      77     Na       1          8.996326                              0.003674
      78     Na       1          8.995354                              0.004646
      79     Na       1          9.008892                             -0.008892
      80     Na       1          9.008443                             -0.008443
      81     Na       1          8.991511                              0.008489
      82     Na       1          8.993658                              0.006342
      83     Na       1          9.004506                             -0.004506
      84     Na       1          9.009677                             -0.009677
      85     Na       1          9.001304                             -0.001304
      86     Na       1          8.999730                              0.000270
      87     Na       1          8.984302                              0.015698
      88     Na       1          9.000982                             -0.000982
      89     Na       1          8.993290                              0.006710
      90     Na       1          9.006980                             -0.006980
      91     Na       1          8.995269                              0.004731
      92     Na       1          9.010817                             -0.010817
      93     Na       1          8.980821                              0.019179
      94     Na       1          9.012256                             -0.012256
      95     Na       1          8.991586                              0.008414
      96     Na       1          9.006838                             -0.006838
      97     Na       1          8.998234                              0.001766
      98     Na       1          9.011959                             -0.011959
      99     Na       1          8.991814                              0.008186
     100     Na       1          9.010008                             -0.010008
     101     Na       1          8.994741                              0.005259
     102     Na       1          8.999068                              0.000932
     103     Na       1          8.989426                              0.010574
     104     Na       1          9.014445                             -0.014445
     105     Na       1          8.988212                              0.011788
     106     Na       1          8.999063                              0.000937
     107     Na       1          8.993563                              0.006437
     108     Na       1          9.017929                             -0.017929
     109     Na       1          9.007446                             -0.007446
     110     Na       1          9.015221                             -0.015221
     111     Na       1          9.021791                             -0.021791
     112     Na       1          8.998862                              0.001138
     113     Na       1          8.999500                              0.000500
     114     Na       1          8.992837                              0.007163
     115     Na       1          8.985424                              0.014576
     116     Na       1          8.976502                              0.023498
     117     Na       1          9.006547                             -0.006547
     118     Na       1          8.995929                              0.004071
     119     Na       1          8.992790                              0.007210
     120     Na       1          9.011301                             -0.011301
     121     Na       1          9.003227                             -0.003227
     122     Na       1          8.999214                              0.000786
     123     Na       1          9.014091                             -0.014091
     124     Na       1          9.007120                             -0.007120
     125     Na       1          9.008210                             -0.008210
     126     Na       1          8.999654                              0.000346
     127     Na       1          9.004129                             -0.004129
     128     Na       1          9.008134                             -0.008134
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.004                        -0.004
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.003                        -0.003
      7       Na     1       9.000          9.008                        -0.008
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.998                         0.002
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.007                        -0.007
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.008                        -0.008
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.007                        -0.007
     23       Na     1       9.000          9.010                        -0.010
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.001                        -0.001
     27       Na     1       9.000          9.005                        -0.005
     28       Na     1       9.000          9.005                        -0.005
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.006                        -0.006
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.000                        -0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.005                        -0.005
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.001                        -0.001
     57       Na     1       9.000          8.997                         0.003
     58       Na     1       9.000          9.004                        -0.004
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.999                         0.001
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.006                        -0.006
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.006                        -0.006
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.001                        -0.001
     74       Na     1       9.000          9.005                        -0.005
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.009                        -0.009
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.002                        -0.002
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.007                        -0.007
     97       Na     1       9.000          9.001                        -0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.005                        -0.005
    102       Na     1       9.000          9.002                        -0.002
    103       Na     1       9.000          9.003                        -0.003
    104       Na     1       9.000          9.005                        -0.005
    105       Na     1       9.000          9.000                         0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.006                        -0.006
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          9.000                        -0.000
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.000                        -0.000
    116       Na     1       9.000          9.003                        -0.003
    117       Na     1       9.000          8.999                         0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                         0.000
    122       Na     1       9.000          9.001                        -0.001
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          9.000                         0.000
    128       Na     1       9.000          9.006                        -0.006

  Total Charge                                                           -0.463
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400979144        0.0599020856
  Core density on regular grids:             1151.9948792765       -0.0051207235
  Total charge density on r-space grids:        0.0547813621
  Total charge density g-space grids:           0.0547813621


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.571730689757715


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00122219    -0.00023200     0.00199054
      2      1      Na          0.00504183     0.00295979     0.00409469
      3      1      Na          0.00371227    -0.00344703     0.00074409
      4      1      Na          0.00394144    -0.00357853     0.00180085
      5      1      Na         -0.00282465    -0.00317658    -0.00174058
      6      1      Na          0.00272023    -0.00383378     0.00333331
      7      1      Na          0.00090484    -0.00408025    -0.00042109
      8      1      Na         -0.00257292     0.00173490    -0.00401933
      9      1      Na          0.00187040    -0.00080849    -0.00009940
     10      1      Na          0.00188191     0.00324590    -0.00411764
     11      1      Na          0.00396675    -0.00054670    -0.00322321
     12      1      Na          0.00239628     0.00213749    -0.00467298
     13      1      Na          0.00132165    -0.00364422     0.00313641
     14      1      Na         -0.00303806    -0.00029112    -0.00096017
     15      1      Na          0.00074916    -0.00288393     0.00045880
     16      1      Na         -0.00528906     0.00375347    -0.00373967
     17      1      Na          0.00019708    -0.00332159    -0.00203969
     18      1      Na          0.00233854    -0.00401138    -0.00454450
     19      1      Na          0.00454232    -0.00000668     0.00066434
     20      1      Na         -0.00432334    -0.00023351    -0.00415792
     21      1      Na          0.00448722     0.00187145     0.00302146
     22      1      Na          0.00137216     0.00056483     0.00264598
     23      1      Na          0.00350543    -0.00040349     0.00385947
     24      1      Na         -0.00382458    -0.00017917    -0.00121258
     25      1      Na          0.00207263     0.00093532    -0.00344423
     26      1      Na          0.00240418    -0.00126900     0.00430339
     27      1      Na         -0.00506946    -0.00257189    -0.00478445
     28      1      Na         -0.00368094    -0.00022874     0.00006968
     29      1      Na          0.00051112     0.00284987     0.00405083
     30      1      Na         -0.00645983    -0.00035710     0.00263303
     31      1      Na          0.00077684     0.00407934    -0.00090869
     32      1      Na         -0.00353441     0.00393120    -0.00267476
     33      1      Na          0.00399372    -0.00376345    -0.00350663
     34      1      Na         -0.00216684     0.00021502    -0.00307360
     35      1      Na         -0.00340597     0.00133479    -0.00405426
     36      1      Na          0.00328338     0.00279722    -0.00080565
     37      1      Na          0.00111566     0.00005798     0.00420691
     38      1      Na          0.00330017    -0.00228803    -0.00568748
     39      1      Na         -0.00016090     0.00095411     0.00079778
     40      1      Na         -0.00218073     0.00174041    -0.00157842
     41      1      Na         -0.00139091    -0.00130465    -0.00059833
     42      1      Na          0.00433778     0.00180122    -0.00534298
     43      1      Na          0.00528034     0.00372813     0.00397897
     44      1      Na         -0.00237827    -0.00442813     0.00210055
     45      1      Na          0.00059942    -0.00088336     0.00225391
     46      1      Na          0.00143336     0.00384172     0.00059400
     47      1      Na          0.00402024    -0.00235952     0.00587025
     48      1      Na         -0.00449946     0.00267865     0.00020037
     49      1      Na         -0.00255067     0.00060073     0.00305266
     50      1      Na          0.00321381     0.00436669    -0.00314659
     51      1      Na          0.00419205     0.00070716     0.00122649
     52      1      Na         -0.00236015     0.00114700    -0.00238612
     53      1      Na         -0.00515340     0.00267262    -0.00129733
     54      1      Na          0.00010106    -0.00035005    -0.00189380
     55      1      Na         -0.00140920     0.00118959     0.00028290
     56      1      Na         -0.00104661     0.00017026    -0.00264139
     57      1      Na         -0.00421415     0.00276573     0.00577751
     58      1      Na         -0.00307529     0.00418196     0.00371564
     59      1      Na         -0.00122972     0.00110762     0.00417915
     60      1      Na         -0.00322673     0.00306855     0.00215873
     61      1      Na          0.00441714     0.00206853    -0.00096547
     62      1      Na         -0.00414306     0.00146789    -0.00089573
     63      1      Na         -0.00013010    -0.00137355     0.00236473
     64      1      Na         -0.00134195    -0.00199172     0.00152093
     65      1      Na          0.00035159    -0.00078188    -0.00352759
     66      1      Na         -0.00047131    -0.00194374     0.00498062
     67      1      Na         -0.00248846     0.00232544    -0.00345538
     68      1      Na         -0.00395687     0.00183594     0.00091414
     69      1      Na         -0.00414289    -0.00180341    -0.00117309
     70      1      Na         -0.00174623    -0.00351962    -0.00084416
     71      1      Na          0.00178689    -0.00040309     0.00095690
     72      1      Na          0.00219543    -0.00077009     0.00407066
     73      1      Na          0.00425335     0.00087160     0.00394746
     74      1      Na         -0.00448291     0.00186722    -0.00165309
     75      1      Na         -0.00121540    -0.00491664     0.00353061
     76      1      Na         -0.00239925     0.00215726     0.00258869
     77      1      Na          0.00080665    -0.00354782    -0.00303176
     78      1      Na         -0.00518030    -0.00045165    -0.00338636
     79      1      Na         -0.00337987     0.00114365     0.00189786
     80      1      Na         -0.00157941     0.00419015     0.00471487
     81      1      Na          0.00435199     0.00024071    -0.00422551
     82      1      Na          0.00374851    -0.00391155     0.00026483
     83      1      Na         -0.00175842     0.00053387     0.00078888
     84      1      Na         -0.00552223    -0.00350297     0.00089854
     85      1      Na          0.00142152     0.00259017     0.00426171
     86      1      Na          0.00156500    -0.00407940    -0.00173716
     87      1      Na          0.00121839     0.00056103     0.00153184
     88      1      Na          0.00079448    -0.00305773     0.00358412
     89      1      Na         -0.00026094    -0.00303463     0.00196749
     90      1      Na          0.00043727     0.00437020     0.00139739
     91      1      Na         -0.00324152     0.00021726     0.00301149
     92      1      Na         -0.00518601    -0.00093564    -0.00054482
     93      1      Na          0.00385633     0.00006264     0.00528357
     94      1      Na          0.00113638     0.00270799     0.00006910
     95      1      Na          0.00219534    -0.00150148     0.00488858
     96      1      Na         -0.00260224    -0.00209121    -0.00130798
     97      1      Na          0.00210043    -0.00451074    -0.00241974
     98      1      Na         -0.00274421     0.00189581    -0.00097146
     99      1      Na          0.00181500     0.00387914     0.00091848
    100      1      Na          0.00065822    -0.00078876    -0.00133477
    101      1      Na          0.00226928    -0.00152199     0.00396952
    102      1      Na         -0.00124809    -0.00253946     0.00216785
    103      1      Na         -0.00206530     0.00155479     0.00198954
    104      1      Na         -0.00216892     0.00252363     0.00096946
    105      1      Na          0.00311450    -0.00110566     0.00063676
    106      1      Na          0.00017968     0.00504200     0.00259246
    107      1      Na         -0.00109562    -0.00427763     0.00347891
    108      1      Na         -0.00121739    -0.00173747    -0.00085166
    109      1      Na          0.00285373     0.00024721     0.00207026
    110      1      Na         -0.00276734     0.00328417    -0.00225312
    111      1      Na         -0.00083553     0.00421284     0.00387436
    112      1      Na          0.00338289     0.00451051     0.00114426
    113      1      Na         -0.00458503    -0.00345416     0.00061723
    114      1      Na         -0.00294810    -0.00092900    -0.00128902
    115      1      Na         -0.00201164    -0.00174590    -0.00172555
    116      1      Na          0.00134930     0.00194323    -0.00284835
    117      1      Na          0.00103917     0.00192922     0.00251902
    118      1      Na          0.00315627     0.00082818    -0.00183087
    119      1      Na          0.00131814     0.00275645     0.00051685
    120      1      Na          0.00349419    -0.00138453    -0.00281989
    121      1      Na         -0.00337156     0.00349802     0.00421136
    122      1      Na          0.00218730     0.00016884    -0.00423791
    123      1      Na         -0.00006225    -0.00015248     0.00082211
    124      1      Na         -0.00407846    -0.00328882    -0.00305198
    125      1      Na         -0.00080153    -0.00209776    -0.00386096
    126      1      Na         -0.00273399     0.00363818    -0.00294247
    127      1      Na          0.00080609    -0.00343655     0.00215963
    128      1      Na         -0.00390868     0.00066203    -0.00202442
 SUM OF ATOMIC FORCES          -0.02387136     0.00990539     0.02731202     0.03760193

 Centre of mass motion (COM):                            x =        0.0000075838
                                                         y =        0.0000087609
                                                         z =        0.0000070555

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               42
 TIME [fs]                    =                                        21.000000
 CONSERVED QUANTITY [hartree] =                              -0.603735211969E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      304.31               267.67
 ENERGY DRIFT PER ATOM [K]    =          0.235108660408E+02   0.423141499181E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757173069E+04  -0.603757285923E+04
 KINETIC ENERGY [hartree]     =          0.202877498716E+00   0.204003272541E+00
 TEMPERATURE [K]              =                     336.292              338.158
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4235
              Total number of matrix elements:                            343035
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               86
              Average number of matrix element:                             5360
              Maximum number of matrix elements:                            6966


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4043
              Percentage non-zero blocks:                                  48.97
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               78
              Average number of matrix elements per CPU:                    5127
              Maximum number of matrix elements per CPU:                    6328

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400757560        0.0599242440
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548033066
  Total charge density g-space grids:           0.0548033066

     1 Broy./Diag. 0.10E+00    4.7     0.02037488     -6037.5648605785 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400756327        0.0599243673
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548034299
  Total charge density g-space grids:           0.0548034299

     2 Broy./Diag. 0.10E+00    6.8     0.00021086     -6037.5862562708 -2.14E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400749527        0.0599250473
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548041099
  Total charge density g-space grids:           0.0548041099

     3 Broy./Diag. 0.10E+00    7.7     0.00106832     -6037.5779784875  8.28E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400746973        0.0599253027
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548043653
  Total charge density g-space grids:           0.0548043653

     4 Broy./Diag. 0.10E+00    8.1     0.00028744     -6037.5724378020  5.54E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400744192        0.0599255808
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548046434
  Total charge density g-space grids:           0.0548046434

     5 Broy./Diag. 0.10E+00    8.7     0.00034436     -6037.5687000595  3.74E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400744287        0.0599255713
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548046339
  Total charge density g-space grids:           0.0548046339

     6 Broy./Diag. 0.10E+00    9.5     0.00007080     -6037.5681428750  5.57E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400744968        0.0599255032
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045658
  Total charge density g-space grids:           0.0548045658

     7 Broy./Diag. 0.10E+00   10.4     0.00026240     -6037.5699955901 -1.85E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745073        0.0599254927
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045553
  Total charge density g-space grids:           0.0548045553

     8 Broy./Diag. 0.10E+00   11.5     0.00003239     -6037.5708562642 -8.61E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745375        0.0599254625
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045251
  Total charge density g-space grids:           0.0548045251

     9 Broy./Diag. 0.10E+00   12.7     0.00010924     -6037.5709232997 -6.70E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745380        0.0599254620
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045246
  Total charge density g-space grids:           0.0548045246

    10 Broy./Diag. 0.10E+00   14.2     0.00001611     -6037.5710291510 -1.06E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745371        0.0599254629
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045255
  Total charge density g-space grids:           0.0548045255

    11 Broy./Diag. 0.10E+00   14.2     0.00002194     -6037.5709709998  5.82E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745319        0.0599254681
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045307
  Total charge density g-space grids:           0.0548045307

    12 Broy./Diag. 0.10E+00   14.2     0.00001350     -6037.5709514838  1.95E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745279        0.0599254721
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045347
  Total charge density g-space grids:           0.0548045347

    13 Broy./Diag. 0.10E+00   14.2     0.00001115     -6037.5709235568  2.79E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745286        0.0599254714
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045340
  Total charge density g-space grids:           0.0548045340

    14 Broy./Diag. 0.10E+00   14.2     0.00000401     -6037.5709241040 -5.47E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745305        0.0599254695
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045321
  Total charge density g-space grids:           0.0548045321

    15 Broy./Diag. 0.10E+00   14.2     0.00000847     -6037.5709450469 -2.09E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745305        0.0599254695
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045321
  Total charge density g-space grids:           0.0548045321

    16 Broy./Diag. 0.10E+00   14.3     0.00000078     -6037.5709279887  1.71E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745303        0.0599254697
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045322
  Total charge density g-space grids:           0.0548045322

    17 Broy./Diag. 0.10E+00   14.2     0.00000437     -6037.5709022369  2.58E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745303        0.0599254697
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045323
  Total charge density g-space grids:           0.0548045323

    18 Broy./Diag. 0.10E+00   14.2     0.00000032     -6037.5708874868  1.48E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745299        0.0599254701
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045327
  Total charge density g-space grids:           0.0548045327

    19 Broy./Diag. 0.10E+00   14.2     0.00000126     -6037.5708884038 -9.17E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745299        0.0599254701
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045327
  Total charge density g-space grids:           0.0548045327

    20 Broy./Diag. 0.10E+00   14.2     0.00000044     -6037.5708882771  1.27E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745299        0.0599254701
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045327
  Total charge density g-space grids:           0.0548045327

    21 Broy./Diag. 0.10E+00   14.2     0.00000046     -6037.5708896012 -1.32E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745299        0.0599254701
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045326
  Total charge density g-space grids:           0.0548045326

    22 Broy./Diag. 0.10E+00   14.2     0.00000023     -6037.5708900031 -4.02E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745300        0.0599254700
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045326
  Total charge density g-space grids:           0.0548045326

    23 Broy./Diag. 0.10E+00   14.2     0.00000020     -6037.5708904309 -4.28E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745300        0.0599254700
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045326
  Total charge density g-space grids:           0.0548045326

    24 Broy./Diag. 0.10E+00   14.2     0.00000004     -6037.5708905169 -8.60E-08

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9400745300        0.0599254700
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045326
  Total charge density g-space grids:           0.0548045326

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.81395119739591
  Hartree energy:                                            3418.73037223683014
  Exchange-correlation energy:                               -901.46585742898242
  Electronic entropic energy:                                  -0.01861163612611
  Fermi energy:                                                 0.04184541521256

  Total energy:                                             -6037.57089051685580

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          8.990708                              0.009292
       2     Na       1          8.983882                              0.016118
       3     Na       1          9.013321                             -0.013321
       4     Na       1          8.997698                              0.002302
       5     Na       1          8.989148                              0.010852
       6     Na       1          8.991480                              0.008520
       7     Na       1          8.974751                              0.025249
       8     Na       1          8.997795                              0.002205
       9     Na       1          9.008559                             -0.008559
      10     Na       1          8.982003                              0.017997
      11     Na       1          8.994959                              0.005041
      12     Na       1          8.999443                              0.000557
      13     Na       1          9.000069                             -0.000069
      14     Na       1          9.011315                             -0.011315
      15     Na       1          8.982589                              0.017411
      16     Na       1          8.975796                              0.024204
      17     Na       1          8.994728                              0.005272
      18     Na       1          8.999433                              0.000567
      19     Na       1          9.017817                             -0.017817
      20     Na       1          9.007680                             -0.007680
      21     Na       1          8.979330                              0.020670
      22     Na       1          8.998934                              0.001066
      23     Na       1          8.992180                              0.007820
      24     Na       1          8.973016                              0.026984
      25     Na       1          8.999193                              0.000807
      26     Na       1          8.989736                              0.010264
      27     Na       1          9.009470                             -0.009470
      28     Na       1          8.992136                              0.007864
      29     Na       1          9.008225                             -0.008225
      30     Na       1          8.991088                              0.008912
      31     Na       1          8.994844                              0.005156
      32     Na       1          9.008835                             -0.008835
      33     Na       1          9.001743                             -0.001743
      34     Na       1          9.000818                             -0.000818
      35     Na       1          9.003646                             -0.003646
      36     Na       1          9.002933                             -0.002933
      37     Na       1          9.015325                             -0.015325
      38     Na       1          9.010527                             -0.010527
      39     Na       1          9.018612                             -0.018612
      40     Na       1          8.982340                              0.017660
      41     Na       1          9.014016                             -0.014016
      42     Na       1          9.005244                             -0.005244
      43     Na       1          9.006705                             -0.006705
      44     Na       1          8.992453                              0.007547
      45     Na       1          8.991124                              0.008876
      46     Na       1          8.999104                              0.000896
      47     Na       1          9.000907                             -0.000907
      48     Na       1          9.011211                             -0.011211
      49     Na       1          9.017737                             -0.017737
      50     Na       1          9.000202                             -0.000202
      51     Na       1          9.008507                             -0.008507
      52     Na       1          9.004098                             -0.004098
      53     Na       1          9.006144                             -0.006144
      54     Na       1          9.014167                             -0.014167
      55     Na       1          8.989231                              0.010769
      56     Na       1          9.008228                             -0.008228
      57     Na       1          9.011693                             -0.011693
      58     Na       1          8.987399                              0.012601
      59     Na       1          9.003209                             -0.003209
      60     Na       1          9.002101                             -0.002101
      61     Na       1          8.990428                              0.009572
      62     Na       1          9.003473                             -0.003473
      63     Na       1          9.006259                             -0.006259
      64     Na       1          9.015473                             -0.015473
      65     Na       1          8.988207                              0.011793
      66     Na       1          9.009370                             -0.009370
      67     Na       1          9.004703                             -0.004703
      68     Na       1          8.992451                              0.007549
      69     Na       1          9.003521                             -0.003521
      70     Na       1          8.983901                              0.016099
      71     Na       1          8.987336                              0.012664
      72     Na       1          9.010595                             -0.010595
      73     Na       1          8.999082                              0.000918
      74     Na       1          9.003860                             -0.003860
      75     Na       1          8.997879                              0.002121
      76     Na       1          8.996471                              0.003529
      77     Na       1          9.001363                             -0.001363
      78     Na       1          8.983187                              0.016813
      79     Na       1          9.010817                             -0.010817
      80     Na       1          9.009692                             -0.009692
      81     Na       1          8.979837                              0.020163
      82     Na       1          8.995702                              0.004298
      83     Na       1          9.003009                             -0.003009
      84     Na       1          8.997913                              0.002087
      85     Na       1          9.008394                             -0.008394
      86     Na       1          9.003442                             -0.003442
      87     Na       1          8.984417                              0.015583
      88     Na       1          9.001482                             -0.001482
      89     Na       1          8.995133                              0.004867
      90     Na       1          9.006861                             -0.006861
      91     Na       1          8.999759                              0.000241
      92     Na       1          9.007884                             -0.007884
      93     Na       1          8.988787                              0.011213
      94     Na       1          9.012185                             -0.012185
      95     Na       1          8.991346                              0.008654
      96     Na       1          9.006722                             -0.006722
      97     Na       1          8.998839                              0.001161
      98     Na       1          9.011861                             -0.011861
      99     Na       1          8.991396                              0.008604
     100     Na       1          9.010379                             -0.010379
     101     Na       1          8.995459                              0.004541
     102     Na       1          8.986441                              0.013559
     103     Na       1          8.989973                              0.010027
     104     Na       1          9.011856                             -0.011856
     105     Na       1          8.988414                              0.011586
     106     Na       1          8.998516                              0.001484
     107     Na       1          8.993523                              0.006477
     108     Na       1          9.018294                             -0.018294
     109     Na       1          9.009227                             -0.009227
     110     Na       1          9.018899                             -0.018899
     111     Na       1          9.023806                             -0.023806
     112     Na       1          9.000021                             -0.000021
     113     Na       1          8.999679                              0.000321
     114     Na       1          8.992592                              0.007408
     115     Na       1          8.987337                              0.012663
     116     Na       1          8.976516                              0.023484
     117     Na       1          9.008032                             -0.008032
     118     Na       1          8.997257                              0.002743
     119     Na       1          8.993781                              0.006219
     120     Na       1          9.012314                             -0.012314
     121     Na       1          9.002856                             -0.002856
     122     Na       1          8.998842                              0.001158
     123     Na       1          9.014618                             -0.014618
     124     Na       1          9.007829                             -0.007829
     125     Na       1          9.008391                             -0.008391
     126     Na       1          9.000940                             -0.000940
     127     Na       1          9.003773                             -0.003773
     128     Na       1          9.007815                             -0.007815
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.006                        -0.006
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.004                        -0.004
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.008                        -0.008
      6       Na     1       9.000          9.003                        -0.003
      7       Na     1       9.000          9.008                        -0.008
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.998                         0.002
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.007                        -0.007
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.008                        -0.008
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.007                        -0.007
     23       Na     1       9.000          9.010                        -0.010
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.001                        -0.001
     27       Na     1       9.000          9.005                        -0.005
     28       Na     1       9.000          9.005                        -0.005
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.006                        -0.006
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.003                        -0.003
     48       Na     1       9.000          9.000                        -0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.005                        -0.005
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.001                        -0.001
     57       Na     1       9.000          8.997                         0.003
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.000                        -0.000
     60       Na     1       9.000          9.004                        -0.004
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.999                         0.001
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.007                        -0.007
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.005                        -0.005
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.003                        -0.003
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                        -0.000
     74       Na     1       9.000          9.005                        -0.005
     75       Na     1       9.000          9.000                        -0.000
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.002                        -0.002
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.009                        -0.009
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.002                        -0.002
     93       Na     1       9.000          9.005                        -0.005
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.007                        -0.007
     97       Na     1       9.000          9.001                        -0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.001                        -0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.005                        -0.005
    105       Na     1       9.000          9.000                         0.000
    106       Na     1       9.000          9.007                        -0.007
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.007                        -0.007
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          9.000                        -0.000
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.000                         0.000
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          8.999                         0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.001                        -0.001
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          9.000                         0.000
    128       Na     1       9.000          9.006                        -0.006

  Total Charge                                                           -0.463
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400745300        0.0599254700
  Core density on regular grids:             1151.9948790626       -0.0051209374
  Total charge density on r-space grids:        0.0548045326
  Total charge density g-space grids:           0.0548045326


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.570890491038881


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00073232     0.00012338     0.00215246
      2      1      Na          0.00476039     0.00325127     0.00434088
      3      1      Na          0.00388108    -0.00322907     0.00115695
      4      1      Na          0.00304668    -0.00297956     0.00142603
      5      1      Na         -0.00357490    -0.00292009    -0.00194814
      6      1      Na          0.00235105    -0.00354497     0.00279441
      7      1      Na          0.00073579    -0.00381001    -0.00078970
      8      1      Na         -0.00163455     0.00211459    -0.00332886
      9      1      Na          0.00229097    -0.00124830     0.00023786
     10      1      Na          0.00208428     0.00245680    -0.00378420
     11      1      Na          0.00415080    -0.00118605    -0.00300180
     12      1      Na          0.00214945     0.00235739     0.00453542
     13      1      Na          0.00113005    -0.00386651     0.00362951
     14      1      Na         -0.00278347    -0.00005069    -0.00131981
     15      1      Na          0.00097991    -0.00351779     0.00029307
     16      1      Na         -0.00649715     0.00393507    -0.00394344
     17      1      Na          0.00043844    -0.00290722    -0.00250068
     18      1      Na          0.00256287    -0.00433347    -0.00479269
     19      1      Na          0.00433450    -0.00019210     0.00087057
     20      1      Na         -0.00401037    -0.00069487    -0.00437368
     21      1      Na          0.00416102     0.00167361     0.00225365
     22      1      Na          0.00180247     0.00035858     0.00292661
     23      1      Na          0.00255004    -0.00067708     0.00359416
     24      1      Na         -0.00287714    -0.00002570    -0.00131515
     25      1      Na          0.00137970     0.00055572    -0.00321917
     26      1      Na          0.00137163    -0.00207972     0.00361387
     27      1      Na          0.00542985    -0.00209203    -0.00502892
     28      1      Na         -0.00387353    -0.00041258    -0.00008632
     29      1      Na          0.00114464     0.00265998     0.00380024
     30      1      Na         -0.00596571    -0.00055032     0.00277124
     31      1      Na          0.00094204     0.00358045    -0.00129996
     32      1      Na         -0.00324312     0.00367569    -0.00205697
     33      1      Na          0.00318036    -0.00414023    -0.00409707
     34      1      Na         -0.00239717     0.00047997    -0.00297787
     35      1      Na         -0.00398330     0.00109893    -0.00360589
     36      1      Na          0.00377400     0.00216039    -0.00095471
     37      1      Na          0.00176232    -0.00035461     0.00438638
     38      1      Na          0.00361426    -0.00305974     0.00446225
     39      1      Na         -0.00038668     0.00115077     0.00066707
     40      1      Na         -0.00135405     0.00118415    -0.00172876
     41      1      Na         -0.00160624    -0.00151454    -0.00008761
     42      1      Na          0.00447927     0.00228485    -0.00514373
     43      1      Na         -0.00519293     0.00408535     0.00422443
     44      1      Na         -0.00294679    -0.00422986     0.00145133
     45      1      Na          0.00117745    -0.00029635     0.00210440
     46      1      Na          0.00167639     0.00409068     0.00095863
     47      1      Na          0.00360497    -0.00248487    -0.00374878
     48      1      Na         -0.00472996     0.00210081     0.00006323
     49      1      Na         -0.00159171     0.00075636     0.00367148
     50      1      Na          0.00288914     0.00449190    -0.00338019
     51      1      Na          0.00352511     0.00049589     0.00144247
     52      1      Na         -0.00280530     0.00157252    -0.00286828
     53      1      Na         -0.00532963     0.00190310    -0.00067340
     54      1      Na         -0.00010759    -0.00050270    -0.00201357
     55      1      Na         -0.00087246     0.00134928     0.00089126
     56      1      Na         -0.00073538     0.00055382    -0.00245862
     57      1      Na         -0.00481048     0.00268309    -0.00447917
     58      1      Na         -0.00365021     0.00437163     0.00321606
     59      1      Na         -0.00139399     0.00091057     0.00367495
     60      1      Na         -0.00390328     0.00378373     0.00236122
     61      1      Na          0.00467081     0.00179290    -0.00145358
     62      1      Na         -0.00437520     0.00192085    -0.00110545
     63      1      Na          0.00006148    -0.00150793     0.00255164
     64      1      Na         -0.00068136    -0.00164828     0.00119079
     65      1      Na          0.00068733    -0.00113373    -0.00305244
     66      1      Na         -0.00065731    -0.00155088     0.00447163
     67      1      Na         -0.00219249     0.00194481     0.00588480
     68      1      Na         -0.00435731     0.00159228     0.00030174
     69      1      Na          0.00536041    -0.00201323    -0.00136933
     70      1      Na         -0.00207534    -0.00370952     0.00001406
     71      1      Na          0.00146216    -0.00073236     0.00019232
     72      1      Na          0.00201875    -0.00038900     0.00426000
     73      1      Na          0.00400552     0.00152786     0.00360041
     74      1      Na         -0.00416762     0.00132410    -0.00126013
     75      1      Na         -0.00037275    -0.00423164     0.00389137
     76      1      Na         -0.00208042     0.00287775     0.00287739
     77      1      Na          0.00120102    -0.00306699    -0.00363159
     78      1      Na         -0.00442368    -0.00059221    -0.00243973
     79      1      Na         -0.00361857     0.00138012     0.00239458
     80      1      Na         -0.00177451     0.00346446     0.00487779
     81      1      Na          0.00508975    -0.00015074    -0.00547948
     82      1      Na          0.00461292    -0.00422408     0.00074133
     83      1      Na         -0.00161779     0.00117118     0.00061353
     84      1      Na         -0.00480513    -0.00435442     0.00052730
     85      1      Na          0.00188503     0.00284100     0.00451258
     86      1      Na          0.00181007    -0.00433440    -0.00217481
     87      1      Na          0.00107664    -0.00003611     0.00138767
     88      1      Na          0.00038751    -0.00275786     0.00330553
     89      1      Na         -0.00088468    -0.00350363     0.00133238
     90      1      Na          0.00062898     0.00417819     0.00153058
     91      1      Na         -0.00296440     0.00000716     0.00237652
     92      1      Na         -0.00542980    -0.00110835    -0.00071809
     93      1      Na          0.00414387    -0.00010455     0.00610555
     94      1      Na          0.00137090     0.00250544     0.00051264
     95      1      Na          0.00159252    -0.00168643     0.00444863
     96      1      Na         -0.00279805    -0.00225147    -0.00114046
     97      1      Na          0.00178630    -0.00468482    -0.00189840
     98      1      Na         -0.00289320     0.00162547    -0.00057711
     99      1      Na          0.00163332     0.00359591     0.00071056
    100      1      Na          0.00052084    -0.00042542    -0.00145302
    101      1      Na          0.00274435    -0.00118135     0.00424580
    102      1      Na         -0.00207294    -0.00229441     0.00191423
    103      1      Na         -0.00225369     0.00197441     0.00219992
    104      1      Na         -0.00237214     0.00274210     0.00078787
    105      1      Na          0.00217626    -0.00143683     0.00045163
    106      1      Na          0.00087262     0.00476238     0.00200396
    107      1      Na         -0.00144849    -0.00341701     0.00285713
    108      1      Na         -0.00066506    -0.00109002    -0.00065607
    109      1      Na          0.00272590     0.00002909     0.00179517
    110      1      Na         -0.00326489     0.00360105    -0.00263768
    111      1      Na         -0.00121296    -0.00537644     0.00404713
    112      1      Na          0.00286892     0.00403012     0.00079490
    113      1      Na         -0.00349761    -0.00301890     0.00083626
    114      1      Na         -0.00312462    -0.00072281    -0.00167548
    115      1      Na         -0.00120672    -0.00206084    -0.00092904
    116      1      Na          0.00095468     0.00172615    -0.00230890
    117      1      Na          0.00086519     0.00235221     0.00271037
    118      1      Na          0.00292196     0.00042072    -0.00192224
    119      1      Na          0.00112064     0.00244131     0.00109139
    120      1      Na          0.00303909    -0.00109048    -0.00298256
    121      1      Na         -0.00359933     0.00369515     0.00392346
    122      1      Na          0.00201559     0.00056811    -0.00442183
    123      1      Na         -0.00024434     0.00019594     0.00101500
    124      1      Na         -0.00430081    -0.00396755    -0.00270545
    125      1      Na         -0.00045383    -0.00226591    -0.00358428
    126      1      Na         -0.00321883     0.00389309    -0.00343385
    127      1      Na          0.00121779    -0.00296633     0.00255234
    128      1      Na         -0.00417725     0.00084727    -0.00222860
 SUM OF ATOMIC FORCES          -0.01791778    -0.00270898     0.03356529     0.03814464

 Centre of mass motion (COM):                            x =        0.0000074853
                                                         y =        0.0000087539
                                                         z =        0.0000071559

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               43
 TIME [fs]                    =                                        21.500000
 CONSERVED QUANTITY [hartree] =                              -0.603735126963E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.81               268.51
 ENERGY DRIFT PER ATOM [K]    =          0.256079431217E+02   0.472854355297E+01
 POTENTIAL ENERGY[hartree]    =         -0.603757089049E+04  -0.603757281344E+04
 KINETIC ENERGY [hartree]     =          0.201925184319E+00   0.203954944908E+00
 TEMPERATURE [K]              =                     334.713              338.078
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4236
              Total number of matrix elements:                            343116
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               86
              Average number of matrix element:                             5362
              Maximum number of matrix elements:                            6966


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4044
              Percentage non-zero blocks:                                  48.98
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               78
              Average number of matrix elements per CPU:                    5129
              Maximum number of matrix elements per CPU:                    6328

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400464305        0.0599535695
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548345146
  Total charge density g-space grids:           0.0548345146

     1 Broy./Diag. 0.10E+00    4.7     0.02044365     -6037.5632462223 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400463181        0.0599536819
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548346270
  Total charge density g-space grids:           0.0548346270

     2 Broy./Diag. 0.10E+00    6.8     0.00016372     -6037.6048053997 -4.16E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400455027        0.0599544973
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548354424
  Total charge density g-space grids:           0.0548354424

     3 Broy./Diag. 0.10E+00    7.7     0.00110439     -6037.5828497486  2.20E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400453426        0.0599546574
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548356025
  Total charge density g-space grids:           0.0548356025

     4 Broy./Diag. 0.10E+00    8.1     0.00016207     -6037.5720106546  1.08E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400451188        0.0599548812
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548358264
  Total charge density g-space grids:           0.0548358264

     5 Broy./Diag. 0.10E+00    8.7     0.00025948     -6037.5666535002  5.36E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400451199        0.0599548801
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548358253
  Total charge density g-space grids:           0.0548358253

     6 Broy./Diag. 0.10E+00    9.5     0.00013392     -6037.5661366463  5.17E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400451465        0.0599548535
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357986
  Total charge density g-space grids:           0.0548357986

     7 Broy./Diag. 0.10E+00   10.4     0.00031984     -6037.5693718823 -3.24E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400451633        0.0599548367
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357819
  Total charge density g-space grids:           0.0548357819

     8 Broy./Diag. 0.10E+00   11.5     0.00002224     -6037.5703000038 -9.28E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452261        0.0599547739
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357191
  Total charge density g-space grids:           0.0548357191

     9 Broy./Diag. 0.10E+00   12.8     0.00008141     -6037.5698877091  4.12E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452254        0.0599547746
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357197
  Total charge density g-space grids:           0.0548357197

    10 Broy./Diag. 0.10E+00   14.2     0.00001060     -6037.5699439342 -5.62E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452190        0.0599547810
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357261
  Total charge density g-space grids:           0.0548357261

    11 Broy./Diag. 0.10E+00   14.2     0.00003093     -6037.5698703440  7.36E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452123        0.0599547877
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357328
  Total charge density g-space grids:           0.0548357328

    12 Broy./Diag. 0.10E+00   14.2     0.00001334     -6037.5699251155 -5.48E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452076        0.0599547924
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357376
  Total charge density g-space grids:           0.0548357376

    13 Broy./Diag. 0.10E+00   14.2     0.00001083     -6037.5699721634 -4.70E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452091        0.0599547909
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357361
  Total charge density g-space grids:           0.0548357361

    14 Broy./Diag. 0.10E+00   14.2     0.00000673     -6037.5700089015 -3.67E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452111        0.0599547889
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357340
  Total charge density g-space grids:           0.0548357340

    15 Broy./Diag. 0.10E+00   14.2     0.00000748     -6037.5700244111 -1.55E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452113        0.0599547887
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357338
  Total charge density g-space grids:           0.0548357338

    16 Broy./Diag. 0.10E+00   14.3     0.00000105     -6037.5700074793  1.69E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452119        0.0599547881
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357332
  Total charge density g-space grids:           0.0548357332

    17 Broy./Diag. 0.10E+00   14.2     0.00000419     -6037.5699682067  3.93E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452118        0.0599547882
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357334
  Total charge density g-space grids:           0.0548357334

    18 Broy./Diag. 0.10E+00   14.2     0.00000030     -6037.5699509468  1.73E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452110        0.0599547890
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357341
  Total charge density g-space grids:           0.0548357341

    19 Broy./Diag. 0.10E+00   14.2     0.00000135     -6037.5699579496 -7.00E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452109        0.0599547891
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357342
  Total charge density g-space grids:           0.0548357342

    20 Broy./Diag. 0.10E+00   14.2     0.00000029     -6037.5699600821 -2.13E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452109        0.0599547891
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357342
  Total charge density g-space grids:           0.0548357342

    21 Broy./Diag. 0.10E+00   14.2     0.00000039     -6037.5699622727 -2.19E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452111        0.0599547889
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357340
  Total charge density g-space grids:           0.0548357340

    22 Broy./Diag. 0.10E+00   14.2     0.00000019     -6037.5699621216  1.51E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452112        0.0599547888
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357339
  Total charge density g-space grids:           0.0548357339

    23 Broy./Diag. 0.10E+00   14.2     0.00000015     -6037.5699616637  4.58E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452112        0.0599547888
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357339
  Total charge density g-space grids:           0.0548357339

    24 Broy./Diag. 0.10E+00   14.2     0.00000004     -6037.5699615397  1.24E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9400452112        0.0599547888
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357339
  Total charge density g-space grids:           0.0548357339

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.81981529562518
  Hartree energy:                                            3418.72685370822865
  Exchange-correlation energy:                               -901.46734073485345
  Electronic entropic energy:                                  -0.01854492325291
  Fermi energy:                                                 0.04180811539445

  Total energy:                                             -6037.56996153974978

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.001289                             -0.001289
       2     Na       1          8.988291                              0.011709
       3     Na       1          9.001559                             -0.001559
       4     Na       1          9.003154                             -0.003154
       5     Na       1          8.990305                              0.009695
       6     Na       1          8.993106                              0.006894
       7     Na       1          8.979665                              0.020335
       8     Na       1          8.987128                              0.012872
       9     Na       1          9.008802                             -0.008802
      10     Na       1          8.981441                              0.018559
      11     Na       1          8.991778                              0.008222
      12     Na       1          9.001278                             -0.001278
      13     Na       1          8.999050                              0.000950
      14     Na       1          9.011968                             -0.011968
      15     Na       1          8.985762                              0.014238
      16     Na       1          8.975354                              0.024646
      17     Na       1          8.994358                              0.005642
      18     Na       1          9.001122                             -0.001122
      19     Na       1          9.018026                             -0.018026
      20     Na       1          9.007798                             -0.007798
      21     Na       1          8.978573                              0.021427
      22     Na       1          8.999914                              0.000086
      23     Na       1          8.992490                              0.007510
      24     Na       1          8.972744                              0.027256
      25     Na       1          9.001824                             -0.001824
      26     Na       1          8.976561                              0.023439
      27     Na       1          9.009895                             -0.009895
      28     Na       1          8.991211                              0.008789
      29     Na       1          9.008427                             -0.008427
      30     Na       1          8.990552                              0.009448
      31     Na       1          8.995548                              0.004452
      32     Na       1          9.004514                             -0.004514
      33     Na       1          9.004556                             -0.004556
      34     Na       1          9.000094                             -0.000094
      35     Na       1          9.011436                             -0.011436
      36     Na       1          9.004646                             -0.004646
      37     Na       1          9.016713                             -0.016713
      38     Na       1          9.010401                             -0.010401
      39     Na       1          9.021945                             -0.021945
      40     Na       1          8.983566                              0.016434
      41     Na       1          9.015114                             -0.015114
      42     Na       1          9.005337                             -0.005337
      43     Na       1          9.006876                             -0.006876
      44     Na       1          8.993563                              0.006437
      45     Na       1          8.986356                              0.013644
      46     Na       1          9.000898                             -0.000898
      47     Na       1          9.001345                             -0.001345
      48     Na       1          9.010689                             -0.010689
      49     Na       1          9.017198                             -0.017198
      50     Na       1          9.000148                             -0.000148
      51     Na       1          9.010516                             -0.010516
      52     Na       1          9.011974                             -0.011974
      53     Na       1          8.995877                              0.004123
      54     Na       1          9.016833                             -0.016833
      55     Na       1          8.990619                              0.009381
      56     Na       1          9.009342                             -0.009342
      57     Na       1          9.013616                             -0.013616
      58     Na       1          8.980891                              0.019109
      59     Na       1          9.009476                             -0.009476
      60     Na       1          8.995328                              0.004672
      61     Na       1          8.989294                              0.010706
      62     Na       1          8.993218                              0.006782
      63     Na       1          9.008593                             -0.008593
      64     Na       1          9.005703                             -0.005703
      65     Na       1          8.996116                              0.003884
      66     Na       1          9.012458                             -0.012458
      67     Na       1          9.006208                             -0.006208
      68     Na       1          8.993442                              0.006558
      69     Na       1          9.004638                             -0.004638
      70     Na       1          8.984345                              0.015655
      71     Na       1          8.989694                              0.010306
      72     Na       1          9.016438                             -0.016438
      73     Na       1          8.998870                              0.001130
      74     Na       1          9.004104                             -0.004104
      75     Na       1          8.997401                              0.002599
      76     Na       1          8.998177                              0.001823
      77     Na       1          9.002012                             -0.002012
      78     Na       1          8.983795                              0.016205
      79     Na       1          9.012701                             -0.012701
      80     Na       1          9.009909                             -0.009909
      81     Na       1          8.979793                              0.020207
      82     Na       1          8.996909                              0.003091
      83     Na       1          9.002115                             -0.002115
      84     Na       1          9.001061                             -0.001061
      85     Na       1          9.004563                             -0.004563
      86     Na       1          8.992759                              0.007241
      87     Na       1          8.985395                              0.014605
      88     Na       1          9.003271                             -0.003271
      89     Na       1          9.001606                             -0.001606
      90     Na       1          8.997187                              0.002813
      91     Na       1          9.003905                             -0.003905
      92     Na       1          9.009275                             -0.009275
      93     Na       1          8.981442                              0.018558
      94     Na       1          9.011891                             -0.011891
      95     Na       1          9.000203                             -0.000203
      96     Na       1          9.003469                             -0.003469
      97     Na       1          8.989024                              0.010976
      98     Na       1          9.017432                             -0.017432
      99     Na       1          8.989128                              0.010872
     100     Na       1          9.016152                             -0.016152
     101     Na       1          8.995542                              0.004458
     102     Na       1          8.987638                              0.012362
     103     Na       1          8.987931                              0.012069
     104     Na       1          9.015198                             -0.015198
     105     Na       1          8.988582                              0.011418
     106     Na       1          8.999787                              0.000213
     107     Na       1          8.982616                              0.017384
     108     Na       1          9.019098                             -0.019098
     109     Na       1          9.011212                             -0.011212
     110     Na       1          9.019730                             -0.019730
     111     Na       1          9.011450                             -0.011450
     112     Na       1          9.001264                             -0.001264
     113     Na       1          8.999982                              0.000018
     114     Na       1          8.992607                              0.007393
     115     Na       1          8.987228                              0.012772
     116     Na       1          8.976563                              0.023437
     117     Na       1          9.009577                             -0.009577
     118     Na       1          8.997170                              0.002830
     119     Na       1          8.994496                              0.005504
     120     Na       1          9.011877                             -0.011877
     121     Na       1          9.004805                             -0.004805
     122     Na       1          9.002797                             -0.002797
     123     Na       1          9.015893                             -0.015893
     124     Na       1          9.008924                             -0.008924
     125     Na       1          9.008948                             -0.008948
     126     Na       1          9.003387                             -0.003387
     127     Na       1          9.005959                             -0.005959
     128     Na       1          8.997203                              0.002797
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.007                        -0.007
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.008                        -0.008
      6       Na     1       9.000          9.003                        -0.003
      7       Na     1       9.000          9.009                        -0.009
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.998                         0.002
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.007                        -0.007
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.008                        -0.008
     18       Na     1       9.000          9.003                        -0.003
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.007                        -0.007
     23       Na     1       9.000          9.010                        -0.010
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.000                         0.000
     27       Na     1       9.000          9.005                        -0.005
     28       Na     1       9.000          9.005                        -0.005
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.007                        -0.007
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.006                        -0.006
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.001                        -0.001
     57       Na     1       9.000          8.996                         0.004
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.998                         0.002
     63       Na     1       9.000          9.001                        -0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.007                        -0.007
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.006                        -0.006
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                        -0.000
     74       Na     1       9.000          9.005                        -0.005
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.004                        -0.004
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.002                        -0.002
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.009                        -0.009
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.005                        -0.005
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.008                        -0.008
     97       Na     1       9.000          9.000                        -0.000
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.001                        -0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.006                        -0.006
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.007                        -0.007
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          9.000                         0.000
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.000                        -0.000
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          8.999                         0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                         0.000
    122       Na     1       9.000          9.001                        -0.001
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          9.000                         0.000
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.463
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9400452112        0.0599547888
  Core density on regular grids:             1151.9948809451       -0.0051190549
  Total charge density on r-space grids:        0.0548357340
  Total charge density g-space grids:           0.0548357340


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.569961745969522


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00024977     0.00038551     0.00239764
      2      1      Na          0.00445995     0.00357605     0.00458136
      3      1      Na          0.00439427    -0.00335013     0.00155171
      4      1      Na          0.00199579    -0.00248395     0.00098871
      5      1      Na         -0.00435954    -0.00266119    -0.00223546
      6      1      Na          0.00206640    -0.00326791     0.00227869
      7      1      Na          0.00052542    -0.00356611    -0.00118486
      8      1      Na         -0.00061236     0.00293473    -0.00306169
      9      1      Na          0.00279176    -0.00050364     0.00059010
     10      1      Na          0.00223079     0.00167321    -0.00346763
     11      1      Na          0.00433059    -0.00181986    -0.00279088
     12      1      Na          0.00186432     0.00254109     0.00408135
     13      1      Na          0.00090126    -0.00407079     0.00415689
     14      1      Na         -0.00250035     0.00013050    -0.00168989
     15      1      Na          0.00116581    -0.00420492     0.00008240
     16      1      Na          0.00298998     0.00359515    -0.00408097
     17      1      Na          0.00060385    -0.00245701    -0.00289011
     18      1      Na          0.00276423    -0.00462481    -0.00501736
     19      1      Na          0.00409364    -0.00037551     0.00107081
     20      1      Na         -0.00370491    -0.00112984     0.00531926
     21      1      Na          0.00389396     0.00148051     0.00248750
     22      1      Na          0.00227293     0.00019181     0.00317268
     23      1      Na          0.00200479    -0.00087566     0.00376808
     24      1      Na         -0.00194336     0.00015494    -0.00139526
     25      1      Na          0.00172287     0.00027376    -0.00297882
     26      1      Na          0.00022046    -0.00275396     0.00235285
     27      1      Na          0.00518217    -0.00149397     0.00537630
     28      1      Na         -0.00408239    -0.00060935    -0.00024027
     29      1      Na          0.00174429     0.00251401     0.00352500
     30      1      Na         -0.00541798    -0.00074540     0.00292096
     31      1      Na          0.00111231     0.00312710    -0.00168710
     32      1      Na         -0.00295777     0.00342464    -0.00245630
     33      1      Na          0.00244038    -0.00468225    -0.00458488
     34      1      Na         -0.00263026     0.00088474    -0.00270063
     35      1      Na          0.00573256     0.00091798    -0.00328068
     36      1      Na         -0.00530236     0.00256048    -0.00115859
     37      1      Na          0.00240189    -0.00080148     0.00464841
     38      1      Na          0.00381432    -0.00377097     0.00430285
     39      1      Na         -0.00052063     0.00123941     0.00052402
     40      1      Na         -0.00087862     0.00099916    -0.00189996
     41      1      Na         -0.00182904    -0.00172537     0.00042015
     42      1      Na          0.00466038     0.00170466    -0.00493255
     43      1      Na         -0.00494653     0.00439381     0.00440470
     44      1      Na         -0.00315000    -0.00398303     0.00129399
     45      1      Na          0.00185833     0.00071826     0.00233833
     46      1      Na          0.00192438     0.00438226     0.00139977
     47      1      Na          0.00323182    -0.00261157    -0.00287858
     48      1      Na         -0.00491985     0.00152004    -0.00008600
     49      1      Na         -0.00102567     0.00094718     0.00383501
     50      1      Na          0.00262933     0.00465613    -0.00355828
     51      1      Na          0.00327926     0.00031081     0.00127266
     52      1      Na         -0.00331390     0.00196943    -0.00338111
     53      1      Na          0.00383909     0.00186116    -0.00101108
     54      1      Na         -0.00024316    -0.00062401    -0.00218255
     55      1      Na         -0.00033653     0.00152009     0.00143599
     56      1      Na         -0.00042953     0.00089417    -0.00227751
     57      1      Na          0.00526961     0.00252971    -0.00414458
     58      1      Na         -0.00428420     0.00452239     0.00269911
     59      1      Na         -0.00153500     0.00078736     0.00316903
     60      1      Na         -0.00372605     0.00400799     0.00297317
     61      1      Na          0.00495898     0.00151251    -0.00193876
     62      1      Na         -0.00506334     0.00177547    -0.00132081
     63      1      Na          0.00027364    -0.00163155     0.00276870
     64      1      Na         -0.00150739    -0.00139744     0.00040216
     65      1      Na          0.00106248    -0.00152595    -0.00257977
     66      1      Na         -0.00077533    -0.00118643     0.00400776
     67      1      Na         -0.00182436     0.00154284     0.00530243
     68      1      Na         -0.00480641     0.00133973    -0.00037205
     69      1      Na          0.00512686    -0.00229859    -0.00156547
     70      1      Na         -0.00142658    -0.00390478     0.00086544
     71      1      Na          0.00118725    -0.00115573    -0.00060068
     72      1      Na          0.00189451     0.00003725     0.00445409
     73      1      Na          0.00376778     0.00214690     0.00332412
     74      1      Na         -0.00384300     0.00072969    -0.00088766
     75      1      Na          0.00004501    -0.00400062     0.00406989
     76      1      Na         -0.00173630     0.00351803     0.00307606
     77      1      Na          0.00162792    -0.00256144    -0.00423012
     78      1      Na         -0.00408138    -0.00075950    -0.00183493
     79      1      Na         -0.00383319     0.00162702     0.00289715
     80      1      Na         -0.00195370     0.00270167     0.00505592
     81      1      Na          0.00524755    -0.00054794     0.00403912
     82      1      Na         -0.00492733    -0.00436070     0.00010620
     83      1      Na         -0.00141505     0.00171752     0.00043381
     84      1      Na         -0.00457673    -0.00474422     0.00018374
     85      1      Na          0.00130875     0.00311065     0.00480965
     86      1      Na          0.00249567     0.00499369    -0.00261653
     87      1      Na          0.00094575    -0.00060620     0.00125552
     88      1      Na          0.00007675    -0.00241478     0.00301462
     89      1      Na         -0.00151655    -0.00398194     0.00176543
     90      1      Na          0.00132356     0.00400877     0.00209876
     91      1      Na         -0.00275779    -0.00015037     0.00272704
     92      1      Na         -0.00568749    -0.00130774    -0.00087402
     93      1      Na          0.00469820     0.00014664    -0.00311198
     94      1      Na          0.00147042     0.00219989     0.00085498
     95      1      Na          0.00198623    -0.00181894     0.00401166
     96      1      Na         -0.00295145    -0.00241032    -0.00092850
     97      1      Na          0.00143582     0.00427785    -0.00099013
     98      1      Na         -0.00308805     0.00134576    -0.00017119
     99      1      Na          0.00144281     0.00329385     0.00047401
    100      1      Na          0.00034923    -0.00008426    -0.00158247
    101      1      Na          0.00314750    -0.00089133     0.00448384
    102      1      Na         -0.00247223    -0.00195648     0.00212511
    103      1      Na         -0.00244722     0.00239631     0.00245300
    104      1      Na         -0.00258836     0.00293293     0.00063105
    105      1      Na          0.00128629    -0.00177834     0.00027059
    106      1      Na          0.00151743     0.00450360     0.00145324
    107      1      Na         -0.00219028    -0.00225166     0.00235816
    108      1      Na         -0.00008652    -0.00148370    -0.00046947
    109      1      Na          0.00257719    -0.00012401     0.00153224
    110      1      Na         -0.00397586     0.00384459    -0.00306595
    111      1      Na         -0.00152425    -0.00448869     0.00376843
    112      1      Na          0.00233370     0.00350599     0.00044144
    113      1      Na         -0.00246337    -0.00268164     0.00106209
    114      1      Na         -0.00329275    -0.00050965    -0.00207191
    115      1      Na         -0.00036240    -0.00243245    -0.00020205
    116      1      Na          0.00057769     0.00153721    -0.00177817
    117      1      Na          0.00068059     0.00272093     0.00293104
    118      1      Na          0.00263150     0.00011696    -0.00204657
    119      1      Na          0.00090188     0.00217760     0.00161495
    120      1      Na          0.00251225    -0.00071636    -0.00314175
    121      1      Na         -0.00380012     0.00399044     0.00359902
    122      1      Na          0.00181384     0.00099817    -0.00466066
    123      1      Na         -0.00045470     0.00057996     0.00117536
    124      1      Na         -0.00457634    -0.00470860    -0.00243269
    125      1      Na         -0.00014351    -0.00242439    -0.00331034
    126      1      Na         -0.00374359     0.00411906    -0.00393655
    127      1      Na          0.00158811    -0.00246171     0.00294674
    128      1      Na         -0.00487594     0.00059731    -0.00238943
 SUM OF ATOMIC FORCES          -0.00046274     0.01442590     0.05189985     0.05386943

 Centre of mass motion (COM):                            x =        0.0000074140
                                                         y =        0.0000087347
                                                         z =        0.0000072869

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               44
 TIME [fs]                    =                                        22.000000
 CONSERVED QUANTITY [hartree] =                              -0.603735040761E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.88               269.31
 ENERGY DRIFT PER ATOM [K]    =          0.277345309583E+02   0.525140690309E+01
 POTENTIAL ENERGY[hartree]    =         -0.603756996175E+04  -0.603757274863E+04
 KINETIC ENERGY [hartree]     =          0.199930946707E+00   0.203863490403E+00
 TEMPERATURE [K]              =                     331.407              337.926
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4237
              Total number of matrix elements:                            343197
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               86
              Average number of matrix element:                             5363
              Maximum number of matrix elements:                            6966


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4045
              Percentage non-zero blocks:                                  48.99
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               78
              Average number of matrix elements per CPU:                    5130
              Maximum number of matrix elements per CPU:                    6328

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399964435        0.0600035565
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548875468
  Total charge density g-space grids:           0.0548875468

     1 Broy./Diag. 0.10E+00    4.7     0.01972252     -6037.5645518574 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399961407        0.0600038593
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548878497
  Total charge density g-space grids:           0.0548878497

     2 Broy./Diag. 0.10E+00    6.8     0.00015867     -6037.5513266632  1.32E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399944265        0.0600055735
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548895639
  Total charge density g-space grids:           0.0548895639

     3 Broy./Diag. 0.10E+00    7.7     0.00082612     -6037.5580137351 -6.69E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399938310        0.0600061690
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548901594
  Total charge density g-space grids:           0.0548901594

     4 Broy./Diag. 0.10E+00    8.1     0.00024655     -6037.5629247416 -4.91E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399931261        0.0600068739
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548908643
  Total charge density g-space grids:           0.0548908643

     5 Broy./Diag. 0.10E+00    8.7     0.00032277     -6037.5668619532 -3.94E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399931869        0.0600068131
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548908035
  Total charge density g-space grids:           0.0548908035

     6 Broy./Diag. 0.10E+00    9.5     0.00007143     -6037.5682955875 -1.43E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399935242        0.0600064758
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904661
  Total charge density g-space grids:           0.0548904661

     7 Broy./Diag. 0.10E+00   10.4     0.00028433     -6037.5679186163  3.77E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399935275        0.0600064725
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904628
  Total charge density g-space grids:           0.0548904628

     8 Broy./Diag. 0.10E+00   11.5     0.00002004     -6037.5686861141 -7.67E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399935196        0.0600064804
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904708
  Total charge density g-space grids:           0.0548904708

     9 Broy./Diag. 0.10E+00   12.8     0.00006697     -6037.5689762023 -2.90E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399935067        0.0600064933
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904837
  Total charge density g-space grids:           0.0548904837

    10 Broy./Diag. 0.10E+00   14.2     0.00001873     -6037.5692001075 -2.24E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934920        0.0600065080
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904984
  Total charge density g-space grids:           0.0548904984

    11 Broy./Diag. 0.10E+00   14.2     0.00002013     -6037.5692687413 -6.86E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934888        0.0600065112
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548905015
  Total charge density g-space grids:           0.0548905015

    12 Broy./Diag. 0.10E+00   14.2     0.00001209     -6037.5692417513  2.70E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934866        0.0600065134
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548905038
  Total charge density g-space grids:           0.0548905038

    13 Broy./Diag. 0.10E+00   14.2     0.00001370     -6037.5691618035  7.99E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934889        0.0600065111
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548905015
  Total charge density g-space grids:           0.0548905015

    14 Broy./Diag. 0.10E+00   14.2     0.00000244     -6037.5691079871  5.38E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934952        0.0600065048
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904952
  Total charge density g-space grids:           0.0548904952

    15 Broy./Diag. 0.10E+00   14.2     0.00000690     -6037.5690847134  2.33E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934948        0.0600065052
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904956
  Total charge density g-space grids:           0.0548904956

    16 Broy./Diag. 0.10E+00   14.2     0.00000062     -6037.5690589080  2.58E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934921        0.0600065079
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904983
  Total charge density g-space grids:           0.0548904983

    17 Broy./Diag. 0.10E+00   14.2     0.00000337     -6037.5690672237 -8.32E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934919        0.0600065081
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904985
  Total charge density g-space grids:           0.0548904985

    18 Broy./Diag. 0.10E+00   14.2     0.00000041     -6037.5690640163  3.21E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934918        0.0600065082
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904986
  Total charge density g-space grids:           0.0548904986

    19 Broy./Diag. 0.10E+00   14.2     0.00000098     -6037.5690609880  3.03E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934920        0.0600065080
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904984
  Total charge density g-space grids:           0.0548904984

    20 Broy./Diag. 0.10E+00   14.2     0.00000039     -6037.5690572729  3.72E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934922        0.0600065078
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904982
  Total charge density g-space grids:           0.0548904982

    21 Broy./Diag. 0.10E+00   14.2     0.00000028     -6037.5690552990  1.97E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934922        0.0600065078
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904982
  Total charge density g-space grids:           0.0548904982

    22 Broy./Diag. 0.10E+00   14.2     0.00000012     -6037.5690554866 -1.88E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934922        0.0600065078
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904981
  Total charge density g-space grids:           0.0548904981

    23 Broy./Diag. 0.10E+00   14.2     0.00000019     -6037.5690570964 -1.61E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934922        0.0600065078
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904982
  Total charge density g-space grids:           0.0548904982

    24 Broy./Diag. 0.10E+00   14.2     0.00000002     -6037.5690578396 -7.43E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9399934922        0.0600065078
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904982
  Total charge density g-space grids:           0.0548904982

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.82508337377749
  Hartree energy:                                            3418.72379840806889
  Exchange-correlation energy:                               -901.46871273614784
  Electronic entropic energy:                                  -0.01848199925831
  Fermi energy:                                                 0.04179126595810

  Total energy:                                             -6037.56905783963884

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.001185                             -0.001185
       2     Na       1          8.988084                              0.011916
       3     Na       1          9.000789                             -0.000789
       4     Na       1          9.003618                             -0.003618
       5     Na       1          8.989868                              0.010132
       6     Na       1          8.992946                              0.007054
       7     Na       1          8.979952                              0.020048
       8     Na       1          8.987361                              0.012639
       9     Na       1          9.009491                             -0.009491
      10     Na       1          8.981099                              0.018901
      11     Na       1          8.993173                              0.006827
      12     Na       1          9.001234                             -0.001234
      13     Na       1          8.998711                              0.001289
      14     Na       1          9.012016                             -0.012016
      15     Na       1          8.985818                              0.014182
      16     Na       1          8.975072                              0.024928
      17     Na       1          8.994874                              0.005126
      18     Na       1          9.001087                             -0.001087
      19     Na       1          9.018420                             -0.018420
      20     Na       1          9.007955                             -0.007955
      21     Na       1          8.978446                              0.021554
      22     Na       1          8.999478                              0.000522
      23     Na       1          8.992653                              0.007347
      24     Na       1          8.972771                              0.027229
      25     Na       1          9.002154                             -0.002154
      26     Na       1          8.976864                              0.023136
      27     Na       1          9.009736                             -0.009736
      28     Na       1          8.990958                              0.009042
      29     Na       1          9.008490                             -0.008490
      30     Na       1          8.990104                              0.009896
      31     Na       1          8.995168                              0.004832
      32     Na       1          9.004443                             -0.004443
      33     Na       1          9.004868                             -0.004868
      34     Na       1          9.001865                             -0.001865
      35     Na       1          9.011254                             -0.011254
      36     Na       1          9.004161                             -0.004161
      37     Na       1          9.017129                             -0.017129
      38     Na       1          9.010067                             -0.010067
      39     Na       1          9.021992                             -0.021992
      40     Na       1          8.983224                              0.016776
      41     Na       1          9.014561                             -0.014561
      42     Na       1          9.005716                             -0.005716
      43     Na       1          9.007248                             -0.007248
      44     Na       1          8.995598                              0.004402
      45     Na       1          8.985954                              0.014046
      46     Na       1          9.000865                             -0.000865
      47     Na       1          9.001228                             -0.001228
      48     Na       1          9.010724                             -0.010724
      49     Na       1          9.017562                             -0.017562
      50     Na       1          8.999591                              0.000409
      51     Na       1          9.010414                             -0.010414
      52     Na       1          9.011864                             -0.011864
      53     Na       1          8.996104                              0.003896
      54     Na       1          9.016691                             -0.016691
      55     Na       1          8.990940                              0.009060
      56     Na       1          9.009201                             -0.009201
      57     Na       1          9.014361                             -0.014361
      58     Na       1          8.981060                              0.018940
      59     Na       1          9.009324                             -0.009324
      60     Na       1          8.995117                              0.004883
      61     Na       1          8.989920                              0.010080
      62     Na       1          8.993365                              0.006635
      63     Na       1          9.007548                             -0.007548
      64     Na       1          9.004998                             -0.004998
      65     Na       1          8.997021                              0.002979
      66     Na       1          9.000341                             -0.000341
      67     Na       1          9.006673                             -0.006673
      68     Na       1          8.996345                              0.003655
      69     Na       1          9.003903                             -0.003903
      70     Na       1          8.984352                              0.015648
      71     Na       1          8.990452                              0.009548
      72     Na       1          9.016261                             -0.016261
      73     Na       1          8.999785                              0.000215
      74     Na       1          9.000501                             -0.000501
      75     Na       1          9.003696                             -0.003696
      76     Na       1          8.975524                              0.024476
      77     Na       1          9.003017                             -0.003017
      78     Na       1          8.984140                              0.015860
      79     Na       1          9.013038                             -0.013038
      80     Na       1          9.010424                             -0.010424
      81     Na       1          8.979815                              0.020185
      82     Na       1          8.997049                              0.002951
      83     Na       1          9.004122                             -0.004122
      84     Na       1          9.002404                             -0.002404
      85     Na       1          9.006429                             -0.006429
      86     Na       1          8.992720                              0.007280
      87     Na       1          8.984934                              0.015066
      88     Na       1          9.002950                             -0.002950
      89     Na       1          9.001279                             -0.001279
      90     Na       1          8.997572                              0.002428
      91     Na       1          9.003964                             -0.003964
      92     Na       1          9.009772                             -0.009772
      93     Na       1          8.981390                              0.018610
      94     Na       1          9.007391                             -0.007391
      95     Na       1          9.001222                             -0.001222
      96     Na       1          9.003295                             -0.003295
      97     Na       1          8.989906                              0.010094
      98     Na       1          9.021291                             -0.021291
      99     Na       1          8.990645                              0.009355
     100     Na       1          9.015625                             -0.015625
     101     Na       1          9.000132                             -0.000132
     102     Na       1          8.986854                              0.013146
     103     Na       1          8.987939                              0.012061
     104     Na       1          9.014933                             -0.014933
     105     Na       1          8.990076                              0.009924
     106     Na       1          8.987812                              0.012188
     107     Na       1          8.991512                              0.008488
     108     Na       1          9.019348                             -0.019348
     109     Na       1          9.013131                             -0.013131
     110     Na       1          9.020193                             -0.020193
     111     Na       1          9.011854                             -0.011854
     112     Na       1          9.000700                             -0.000700
     113     Na       1          9.000998                             -0.000998
     114     Na       1          8.994005                              0.005995
     115     Na       1          8.993597                              0.006403
     116     Na       1          8.976451                              0.023549
     117     Na       1          9.011108                             -0.011108
     118     Na       1          8.997019                              0.002981
     119     Na       1          8.994514                              0.005486
     120     Na       1          9.011855                             -0.011855
     121     Na       1          9.004519                             -0.004519
     122     Na       1          9.002774                             -0.002774
     123     Na       1          9.016445                             -0.016445
     124     Na       1          9.008651                             -0.008651
     125     Na       1          9.009089                             -0.009089
     126     Na       1          9.003301                             -0.003301
     127     Na       1          9.006322                             -0.006322
     128     Na       1          8.997082                              0.002918
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.007                        -0.007
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.003                        -0.003
      7       Na     1       9.000          9.009                        -0.009
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.998                         0.002
     12       Na     1       9.000          9.002                        -0.002
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.007                        -0.007
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.008                        -0.008
     18       Na     1       9.000          9.002                        -0.002
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.007                        -0.007
     23       Na     1       9.000          9.010                        -0.010
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.000                        -0.000
     27       Na     1       9.000          9.005                        -0.005
     28       Na     1       9.000          9.005                        -0.005
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.007                        -0.007
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.003                        -0.003
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.006                        -0.006
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.001                        -0.001
     57       Na     1       9.000          8.996                         0.004
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.999                         0.001
     63       Na     1       9.000          9.000                        -0.000
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.007                        -0.007
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.006                        -0.006
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                        -0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.009                        -0.009
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.005                        -0.005
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.008                        -0.008
     97       Na     1       9.000          9.000                        -0.000
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.001                        -0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.006                        -0.006
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.003                        -0.003
    109       Na     1       9.000          9.007                        -0.007
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.000                        -0.000
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          8.999                         0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                         0.000
    122       Na     1       9.000          9.001                        -0.001
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          9.000                         0.000
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.464
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9399934922        0.0600065078
  Core density on regular grids:             1151.9948839904       -0.0051160096
  Total charge density on r-space grids:        0.0548904982
  Total charge density g-space grids:           0.0548904982


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.569057855687788


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00030739     0.00073785     0.00256730
      2      1      Na          0.00413457     0.00381557    -0.00591446
      3      1      Na          0.00458061    -0.00313363     0.00192881
      4      1      Na          0.00122653    -0.00190880     0.00062359
      5      1      Na          0.00507178    -0.00231983    -0.00234489
      6      1      Na          0.00176863    -0.00296981     0.00178314
      7      1      Na          0.00034539    -0.00331507    -0.00153181
      8      1      Na         -0.00005067     0.00331211    -0.00278129
      9      1      Na          0.00322012    -0.00089144     0.00098241
     10      1      Na          0.00236547     0.00091225    -0.00316677
     11      1      Na          0.00452065    -0.00240406    -0.00257406
     12      1      Na          0.00153719     0.00269335     0.00359055
     13      1      Na          0.00070404    -0.00433010     0.00463554
     14      1      Na         -0.00222264     0.00031003    -0.00203585
     15      1      Na          0.00140145    -0.00494367    -0.00012137
     16      1      Na          0.00218905     0.00326520    -0.00420289
     17      1      Na          0.00076149    -0.00198084    -0.00327984
     18      1      Na          0.00297189    -0.00491566    -0.00524542
     19      1      Na          0.00384387    -0.00054318     0.00125351
     20      1      Na         -0.00338874    -0.00149958     0.00509855
     21      1      Na          0.00363903     0.00129330     0.00169527
     22      1      Na          0.00275007    -0.00000909     0.00342613
     23      1      Na          0.00143495    -0.00105338     0.00395130
     24      1      Na         -0.00101236     0.00031583    -0.00152608
     25      1      Na          0.00209818    -0.00006330    -0.00276602
     26      1      Na         -0.00036805    -0.00309738     0.00187033
     27      1      Na          0.00486671    -0.00092040     0.00504792
     28      1      Na         -0.00426721    -0.00079268    -0.00041251
     29      1      Na          0.00234011     0.00233773     0.00328260
     30      1      Na         -0.00495105    -0.00092258     0.00308902
     31      1      Na          0.00130071     0.00267290    -0.00202686
     32      1      Na         -0.00268124     0.00316782    -0.00282290
     33      1      Na          0.00168147    -0.00513768     0.00519889
     34      1      Na         -0.00276968     0.00127206    -0.00243980
     35      1      Na          0.00488860     0.00054387    -0.00291686
     36      1      Na         -0.00484292     0.00294923    -0.00130525
     37      1      Na          0.00304207    -0.00118530     0.00490286
     38      1      Na          0.00408842    -0.00459877     0.00410673
     39      1      Na         -0.00071311     0.00140693     0.00035798
     40      1      Na         -0.00034842     0.00083375    -0.00203079
     41      1      Na         -0.00199577    -0.00190357     0.00096502
     42      1      Na          0.00485013     0.00211652    -0.00471871
     43      1      Na         -0.00469102     0.00466699     0.00463344
     44      1      Na         -0.00324938    -0.00373402     0.00112924
     45      1      Na          0.00243548     0.00129450     0.00220583
     46      1      Na          0.00217149     0.00461342     0.00077844
     47      1      Na          0.00292326    -0.00275296    -0.00212413
     48      1      Na         -0.00513078     0.00092968    -0.00026309
     49      1      Na         -0.00043802     0.00114361     0.00401879
     50      1      Na          0.00234034     0.00486816    -0.00374995
     51      1      Na          0.00303937     0.00014170     0.00109976
     52      1      Na         -0.00379786     0.00234986    -0.00393380
     53      1      Na          0.00359794     0.00101314    -0.00139283
     54      1      Na         -0.00041150    -0.00080896    -0.00235940
     55      1      Na          0.00021859     0.00170430     0.00200557
     56      1      Na         -0.00011401     0.00124195    -0.00210499
     57      1      Na          0.00468351     0.00233940    -0.00380082
     58      1      Na         -0.00496662     0.00478191     0.00222697
     59      1      Na         -0.00167455     0.00060567     0.00268457
     60      1      Na         -0.00393719     0.00423212     0.00319892
     61      1      Na          0.00522319     0.00124299    -0.00242043
     62      1      Na         -0.00531472     0.00219710    -0.00151061
     63      1      Na          0.00044881    -0.00179928     0.00295999
     64      1      Na         -0.00186726    -0.00111493     0.00008070
     65      1      Na          0.00146741    -0.00186473    -0.00208301
     66      1      Na         -0.00094449    -0.00125676     0.00313164
     67      1      Na         -0.00145796     0.00119452     0.00478739
     68      1      Na          0.00422664     0.00097472    -0.00090224
     69      1      Na          0.00482114    -0.00243677    -0.00176133
     70      1      Na         -0.00185370    -0.00408302     0.00177767
     71      1      Na          0.00093804    -0.00155617    -0.00142061
     72      1      Na          0.00173391     0.00042891     0.00470266
     73      1      Na          0.00352751     0.00274265     0.00304075
     74      1      Na         -0.00354551     0.00014348    -0.00048812
     75      1      Na          0.00045571    -0.00374318     0.00423271
     76      1      Na         -0.00187296     0.00466533     0.00408677
     77      1      Na          0.00208527    -0.00198579    -0.00496083
     78      1      Na         -0.00380656    -0.00091992    -0.00134070
     79      1      Na         -0.00408612     0.00184517     0.00349342
     80      1      Na         -0.00212472     0.00290725     0.00522950
     81      1      Na          0.00536953    -0.00095171     0.00329943
     82      1      Na         -0.00417318    -0.00445205     0.00047437
     83      1      Na         -0.00124771     0.00228882     0.00026882
     84      1      Na         -0.00436055    -0.00519636    -0.00017567
     85      1      Na          0.00179156     0.00323250    -0.00512142
     86      1      Na          0.00269313     0.00476604    -0.00303897
     87      1      Na          0.00077745    -0.00117645     0.00112086
     88      1      Na         -0.00028556    -0.00205472     0.00272660
     89      1      Na         -0.00216003    -0.00450781     0.00220475
     90      1      Na          0.00151885     0.00384402     0.00227082
     91      1      Na         -0.00252277    -0.00034889     0.00311283
     92      1      Na         -0.00590347    -0.00151101    -0.00113626
     93      1      Na          0.00483579     0.00002353    -0.00235897
     94      1      Na          0.00145294     0.00150357     0.00171701
     95      1      Na          0.00232121    -0.00201033     0.00359552
     96      1      Na         -0.00314169    -0.00256400    -0.00069962
     97      1      Na          0.00103643     0.00401962    -0.00037896
     98      1      Na         -0.00325812     0.00108903     0.00021472
     99      1      Na          0.00126808     0.00296356     0.00024362
    100      1      Na          0.00033683     0.00020876    -0.00167542
    101      1      Na          0.00379798    -0.00048143     0.00461835
    102      1      Na         -0.00289330    -0.00164698     0.00234887
    103      1      Na         -0.00264092     0.00279754     0.00268106
    104      1      Na         -0.00282986     0.00317974     0.00050455
    105      1      Na          0.00037316    -0.00108895     0.00008488
    106      1      Na          0.00257574     0.00441958     0.00047749
    107      1      Na         -0.00129920    -0.00104481     0.00135797
    108      1      Na          0.00046954    -0.00189120    -0.00031527
    109      1      Na          0.00243060    -0.00022638     0.00124337
    110      1      Na          0.00603538     0.00406598    -0.00352940
    111      1      Na         -0.00191889    -0.00397256     0.00397296
    112      1      Na          0.00181954     0.00300789     0.00011572
    113      1      Na         -0.00144397    -0.00237921     0.00130144
    114      1      Na         -0.00346392    -0.00030824    -0.00247447
    115      1      Na          0.00050038    -0.00284569    -0.00055894
    116      1      Na          0.00024310     0.00133924    -0.00126727
    117      1      Na          0.00047180     0.00306949     0.00309479
    118      1      Na          0.00237049    -0.00022971    -0.00219231
    119      1      Na          0.00074202     0.00191914     0.00220084
    120      1      Na          0.00201130    -0.00037190    -0.00325288
    121      1      Na         -0.00400518     0.00421919     0.00333055
    122      1      Na          0.00165224     0.00141680    -0.00485887
    123      1      Na         -0.00062349     0.00093476     0.00134783
    124      1      Na         -0.00488293    -0.00554536    -0.00217907
    125      1      Na          0.00020392    -0.00257413    -0.00303754
    126      1      Na         -0.00432523     0.00435826    -0.00451253
    127      1      Na          0.00197453    -0.00199131     0.00332025
    128      1      Na          0.00450160     0.00080222    -0.00255164
 SUM OF ATOMIC FORCES           0.03695176     0.01342666     0.03701563     0.05399875

 Centre of mass motion (COM):                            x =        0.0000075500
                                                         y =        0.0000088657
                                                         z =        0.0000075232

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               45
 TIME [fs]                    =                                        22.500000
 CONSERVED QUANTITY [hartree] =                              -0.603734966431E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.83               270.08
 ENERGY DRIFT PER ATOM [K]    =          0.295682427798E+02   0.579178103368E+01
 POTENTIAL ENERGY[hartree]    =         -0.603756905786E+04  -0.603757266662E+04
 KINETIC ENERGY [hartree]     =          0.203314266282E+00   0.203851285423E+00
 TEMPERATURE [K]              =                     337.016              337.906
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4240
              Total number of matrix elements:                            343440
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5367
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4048
              Percentage non-zero blocks:                                  49.03
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5134
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398778652        0.0601221348
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550038228
  Total charge density g-space grids:           0.0550038228

     1 Broy./Diag. 0.10E+00    4.7     0.02015884     -6037.5628516765 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398777466        0.0601222534
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550039414
  Total charge density g-space grids:           0.0550039414

     2 Broy./Diag. 0.10E+00    6.8     0.00015901     -6037.5543250932  8.53E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398769485        0.0601230515
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550047395
  Total charge density g-space grids:           0.0550047395

     3 Broy./Diag. 0.10E+00    7.7     0.00102422     -6037.5595521759 -5.23E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767776        0.0601232224
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049104
  Total charge density g-space grids:           0.0550049104

     4 Broy./Diag. 0.10E+00    8.1     0.00022502     -6037.5628486306 -3.30E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398765989        0.0601234011
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550050891
  Total charge density g-space grids:           0.0550050891

     5 Broy./Diag. 0.10E+00    8.7     0.00028765     -6037.5648650892 -2.02E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398766421        0.0601233579
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550050459
  Total charge density g-space grids:           0.0550050459

     6 Broy./Diag. 0.10E+00    9.5     0.00015047     -6037.5657242531 -8.59E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767544        0.0601232456
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049336
  Total charge density g-space grids:           0.0550049336

     7 Broy./Diag. 0.10E+00   10.4     0.00033877     -6037.5660103867 -2.86E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767541        0.0601232459
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049339
  Total charge density g-space grids:           0.0550049339

     8 Broy./Diag. 0.10E+00   11.5     0.00002915     -6037.5667551224 -7.45E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767460        0.0601232540
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049420
  Total charge density g-space grids:           0.0550049420

     9 Broy./Diag. 0.10E+00   12.8     0.00010895     -6037.5669995371 -2.44E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767447        0.0601232553
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049433
  Total charge density g-space grids:           0.0550049433

    10 Broy./Diag. 0.10E+00   14.2     0.00000707     -6037.5672007532 -2.01E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767390        0.0601232610
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049490
  Total charge density g-space grids:           0.0550049490

    11 Broy./Diag. 0.10E+00   14.2     0.00003158     -6037.5671900021  1.08E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767392        0.0601232608
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049487
  Total charge density g-space grids:           0.0550049487

    12 Broy./Diag. 0.10E+00   14.2     0.00000699     -6037.5671605408  2.95E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767399        0.0601232601
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049481
  Total charge density g-space grids:           0.0550049481

    13 Broy./Diag. 0.10E+00   14.2     0.00000759     -6037.5671348945  2.56E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767413        0.0601232587
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049467
  Total charge density g-space grids:           0.0550049467

    14 Broy./Diag. 0.10E+00   14.2     0.00000712     -6037.5671115617  2.33E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767422        0.0601232578
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049458
  Total charge density g-space grids:           0.0550049458

    15 Broy./Diag. 0.10E+00   14.2     0.00000553     -6037.5670892548  2.23E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767418        0.0601232582
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049462
  Total charge density g-space grids:           0.0550049462

    16 Broy./Diag. 0.10E+00   14.2     0.00000132     -6037.5670761142  1.31E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767407        0.0601232593
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049473
  Total charge density g-space grids:           0.0550049473

    17 Broy./Diag. 0.10E+00   14.2     0.00000275     -6037.5670746159  1.50E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767407        0.0601232593
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049473
  Total charge density g-space grids:           0.0550049473

    18 Broy./Diag. 0.10E+00   14.2     0.00000024     -6037.5670686070  6.01E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767407        0.0601232593
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049473
  Total charge density g-space grids:           0.0550049473

    19 Broy./Diag. 0.10E+00   14.2     0.00000087     -6037.5670655310  3.08E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767407        0.0601232593
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049473
  Total charge density g-space grids:           0.0550049473

    20 Broy./Diag. 0.10E+00   14.2     0.00000031     -6037.5670621425  3.39E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767408        0.0601232592
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049472
  Total charge density g-space grids:           0.0550049472

    21 Broy./Diag. 0.10E+00   14.2     0.00000034     -6037.5670613059  8.37E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767408        0.0601232592
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049472
  Total charge density g-space grids:           0.0550049472

    22 Broy./Diag. 0.10E+00   14.2     0.00000020     -6037.5670613047  1.21E-09

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767408        0.0601232592
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049472
  Total charge density g-space grids:           0.0550049472

    23 Broy./Diag. 0.10E+00   14.2     0.00000012     -6037.5670619260 -6.21E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767408        0.0601232592
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049472
  Total charge density g-space grids:           0.0550049472

    24 Broy./Diag. 0.10E+00   14.2     0.00000004     -6037.5670621459 -2.20E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9398767408        0.0601232592
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049472
  Total charge density g-space grids:           0.0550049472

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.83160045417299
  Hartree energy:                                            3418.72062507508508
  Exchange-correlation energy:                               -901.47014796786004
  Electronic entropic energy:                                  -0.01839482153114
  Fermi energy:                                                 0.04177220305772

  Total energy:                                             -6037.56706214585211

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.000832                             -0.000832
       2     Na       1          8.989010                              0.010990
       3     Na       1          9.001103                             -0.001103
       4     Na       1          9.003816                             -0.003816
       5     Na       1          8.989603                              0.010397
       6     Na       1          8.992674                              0.007326
       7     Na       1          8.979314                              0.020686
       8     Na       1          8.987440                              0.012560
       9     Na       1          9.010066                             -0.010066
      10     Na       1          8.981126                              0.018874
      11     Na       1          8.994058                              0.005942
      12     Na       1          9.002364                             -0.002364
      13     Na       1          9.000322                             -0.000322
      14     Na       1          9.007696                             -0.007696
      15     Na       1          8.990365                              0.009635
      16     Na       1          8.974332                              0.025668
      17     Na       1          8.995533                              0.004467
      18     Na       1          9.002699                             -0.002699
      19     Na       1          9.023715                             -0.023715
      20     Na       1          9.007641                             -0.007641
      21     Na       1          8.979209                              0.020791
      22     Na       1          8.999554                              0.000446
      23     Na       1          8.991805                              0.008195
      24     Na       1          8.972644                              0.027356
      25     Na       1          9.002713                             -0.002713
      26     Na       1          8.977980                              0.022020
      27     Na       1          9.010529                             -0.010529
      28     Na       1          8.990485                              0.009515
      29     Na       1          9.008620                             -0.008620
      30     Na       1          8.989969                              0.010031
      31     Na       1          8.995144                              0.004856
      32     Na       1          9.005202                             -0.005202
      33     Na       1          8.994147                              0.005853
      34     Na       1          9.007669                             -0.007669
      35     Na       1          9.008234                             -0.008234
      36     Na       1          9.004869                             -0.004869
      37     Na       1          9.018247                             -0.018247
      38     Na       1          9.010372                             -0.010372
      39     Na       1          9.022053                             -0.022053
      40     Na       1          8.986311                              0.013689
      41     Na       1          9.015423                             -0.015423
      42     Na       1          9.001054                             -0.001054
      43     Na       1          9.007111                             -0.007111
      44     Na       1          8.995263                              0.004737
      45     Na       1          8.985708                              0.014292
      46     Na       1          9.001012                             -0.001012
      47     Na       1          9.001718                             -0.001718
      48     Na       1          9.010912                             -0.010912
      49     Na       1          9.017870                             -0.017870
      50     Na       1          8.999510                              0.000490
      51     Na       1          9.011773                             -0.011773
      52     Na       1          9.009458                             -0.009458
      53     Na       1          8.996870                              0.003130
      54     Na       1          9.016487                             -0.016487
      55     Na       1          8.991609                              0.008391
      56     Na       1          9.009241                             -0.009241
      57     Na       1          9.016147                             -0.016147
      58     Na       1          8.984992                              0.015008
      59     Na       1          9.008992                             -0.008992
      60     Na       1          8.995843                              0.004157
      61     Na       1          8.989603                              0.010397
      62     Na       1          8.992585                              0.007415
      63     Na       1          9.007862                             -0.007862
      64     Na       1          9.006050                             -0.006050
      65     Na       1          8.994343                              0.005657
      66     Na       1          9.000697                             -0.000697
      67     Na       1          8.996619                              0.003381
      68     Na       1          8.996982                              0.003018
      69     Na       1          9.004043                             -0.004043
      70     Na       1          8.984747                              0.015253
      71     Na       1          8.987623                              0.012377
      72     Na       1          9.015958                             -0.015958
      73     Na       1          9.004504                             -0.004504
      74     Na       1          8.999928                              0.000072
      75     Na       1          9.006313                             -0.006313
      76     Na       1          8.976701                              0.023299
      77     Na       1          9.002938                             -0.002938
      78     Na       1          8.984405                              0.015595
      79     Na       1          9.013497                             -0.013497
      80     Na       1          9.010288                             -0.010288
      81     Na       1          8.979929                              0.020071
      82     Na       1          8.998238                              0.001762
      83     Na       1          9.004575                             -0.004575
      84     Na       1          9.002465                             -0.002465
      85     Na       1          9.004809                             -0.004809
      86     Na       1          8.995983                              0.004017
      87     Na       1          8.984279                              0.015721
      88     Na       1          9.003035                             -0.003035
      89     Na       1          9.001064                             -0.001064
      90     Na       1          8.998186                              0.001814
      91     Na       1          9.006524                             -0.006524
      92     Na       1          9.010413                             -0.010413
      93     Na       1          8.983311                              0.016689
      94     Na       1          9.007153                             -0.007153
      95     Na       1          9.001696                             -0.001696
      96     Na       1          9.003402                             -0.003402
      97     Na       1          8.990133                              0.009867
      98     Na       1          9.021999                             -0.021999
      99     Na       1          8.990944                              0.009056
     100     Na       1          9.015291                             -0.015291
     101     Na       1          8.999904                              0.000096
     102     Na       1          8.986526                              0.013474
     103     Na       1          8.988066                              0.011934
     104     Na       1          9.014346                             -0.014346
     105     Na       1          8.987452                              0.012548
     106     Na       1          8.985071                              0.014929
     107     Na       1          8.992765                              0.007235
     108     Na       1          9.008413                             -0.008413
     109     Na       1          9.014183                             -0.014183
     110     Na       1          9.019472                             -0.019472
     111     Na       1          9.012029                             -0.012029
     112     Na       1          9.003231                             -0.003231
     113     Na       1          9.002389                             -0.002389
     114     Na       1          8.981813                              0.018187
     115     Na       1          8.999885                              0.000115
     116     Na       1          8.975057                              0.024943
     117     Na       1          9.012058                             -0.012058
     118     Na       1          8.997003                              0.002997
     119     Na       1          8.994206                              0.005794
     120     Na       1          9.012198                             -0.012198
     121     Na       1          9.005966                             -0.005966
     122     Na       1          9.002647                             -0.002647
     123     Na       1          9.017394                             -0.017394
     124     Na       1          9.009094                             -0.009094
     125     Na       1          9.008958                             -0.008958
     126     Na       1          9.003288                             -0.003288
     127     Na       1          9.003649                             -0.003649
     128     Na       1          8.997360                              0.002640
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.007                        -0.007
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.003                        -0.003
      7       Na     1       9.000          9.009                        -0.009
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.998                         0.002
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.007                        -0.007
     15       Na     1       9.000          9.001                        -0.001
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.008                        -0.008
     18       Na     1       9.000          9.002                        -0.002
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.007                        -0.007
     23       Na     1       9.000          9.010                        -0.010
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.000                        -0.000
     27       Na     1       9.000          9.005                        -0.005
     28       Na     1       9.000          9.006                        -0.006
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.007                        -0.007
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.007                        -0.007
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.001                        -0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.006                        -0.006
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.001                        -0.001
     57       Na     1       9.000          8.996                         0.004
     58       Na     1       9.000          9.005                        -0.005
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.999                         0.001
     63       Na     1       9.000          9.000                        -0.000
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.006                        -0.006
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                         0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.009                        -0.009
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.008                        -0.008
     97       Na     1       9.000          9.000                        -0.000
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.001                        -0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.006                        -0.006
    105       Na     1       9.000          9.000                         0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.007                        -0.007
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.001                        -0.001
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          8.999                         0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                         0.000
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          8.999                         0.001
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.464
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398767408        0.0601232592
  Core density on regular grids:             1151.9948816880       -0.0051183120
  Total charge density on r-space grids:        0.0550049472
  Total charge density g-space grids:           0.0550049472


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.567062496250401


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00083184     0.00111334     0.00275411
      2      1      Na          0.00383713     0.00402271    -0.00560207
      3      1      Na          0.00474430    -0.00290565     0.00231315
      4      1      Na          0.00048650    -0.00133890     0.00025277
      5      1      Na          0.00433007    -0.00198083    -0.00243844
      6      1      Na          0.00147900    -0.00268482     0.00123865
      7      1      Na          0.00018895    -0.00308453    -0.00187817
      8      1      Na          0.00053559     0.00366569    -0.00247696
      9      1      Na          0.00381266    -0.00133859     0.00140133
     10      1      Na          0.00248751     0.00115758    -0.00290451
     11      1      Na          0.00473395    -0.00301343    -0.00231396
     12      1      Na          0.00118665     0.00282398     0.00310806
     13      1      Na          0.00043492    -0.00457558     0.00511058
     14      1      Na         -0.00158151     0.00063438    -0.00275314
     15      1      Na          0.00148953     0.00383837    -0.00019154
     16      1      Na          0.00150516     0.00298680    -0.00427545
     17      1      Na          0.00093274    -0.00148920    -0.00370130
     18      1      Na          0.00319965    -0.00520891    -0.00549936
     19      1      Na          0.00357863    -0.00071834     0.00142796
     20      1      Na         -0.00309799    -0.00081330     0.00491169
     21      1      Na          0.00339082     0.00107924     0.00091510
     22      1      Na          0.00327092    -0.00019195     0.00369488
     23      1      Na          0.00082661    -0.00116043     0.00420142
     24      1      Na         -0.00007372     0.00047114    -0.00163216
     25      1      Na          0.00242437    -0.00045966    -0.00253340
     26      1      Na         -0.00095639    -0.00344186     0.00142680
     27      1      Na          0.00453086    -0.00032612     0.00473915
     28      1      Na         -0.00446156    -0.00096114    -0.00059317
     29      1      Na          0.00291824     0.00217801     0.00302576
     30      1      Na         -0.00450003    -0.00109150     0.00324359
     31      1      Na          0.00151748     0.00224971    -0.00137829
     32      1      Na         -0.00236757     0.00294910    -0.00314961
     33      1      Na          0.00157294    -0.00551180     0.00430225
     34      1      Na         -0.00294030     0.00159336    -0.00212662
     35      1      Na          0.00415280     0.00018184    -0.00258769
     36      1      Na         -0.00438041     0.00330065    -0.00145605
     37      1      Na          0.00367788    -0.00157256     0.00514342
     38      1      Na          0.00448571    -0.00565626     0.00390870
     39      1      Na         -0.00091012     0.00157213     0.00020107
     40      1      Na          0.00004007     0.00075230    -0.00209051
     41      1      Na         -0.00227570    -0.00211876     0.00147063
     42      1      Na          0.00493925     0.00288159    -0.00411384
     43      1      Na         -0.00442555    -0.00595567     0.00485686
     44      1      Na         -0.00341308    -0.00350602     0.00097282
     45      1      Na          0.00303291     0.00187054     0.00205404
     46      1      Na          0.00241048     0.00484477     0.00118862
     47      1      Na          0.00263944    -0.00290097    -0.00141182
     48      1      Na          0.00410135     0.00036095    -0.00048299
     49      1      Na          0.00015455     0.00132625     0.00420726
     50      1      Na          0.00206340     0.00510212    -0.00396438
     51      1      Na          0.00274367    -0.00004060     0.00089507
     52      1      Na         -0.00470328     0.00156727    -0.00490607
     53      1      Na          0.00346196     0.00021989    -0.00181128
     54      1      Na         -0.00063211    -0.00100513    -0.00246319
     55      1      Na          0.00076219     0.00187439     0.00257721
     56      1      Na          0.00021000     0.00162290    -0.00195755
     57      1      Na          0.00414892     0.00215610    -0.00349754
     58      1      Na         -0.00572174     0.00507670     0.00175694
     59      1      Na         -0.00182999     0.00042956     0.00220105
     60      1      Na         -0.00415140     0.00447837     0.00338765
     61      1      Na         -0.00490854     0.00098659    -0.00291727
     62      1      Na          0.00420269     0.00259688    -0.00169243
     63      1      Na          0.00063613    -0.00196567     0.00317479
     64      1      Na         -0.00221750    -0.00083021    -0.00024500
     65      1      Na          0.00183655    -0.00227673    -0.00149629
     66      1      Na         -0.00113497    -0.00094903     0.00268486
     67      1      Na         -0.00071969     0.00084644     0.00474423
     68      1      Na          0.00374668     0.00061569    -0.00151119
     69      1      Na          0.00460951    -0.00257230    -0.00199707
     70      1      Na         -0.00225621    -0.00432822     0.00266484
     71      1      Na          0.00078650    -0.00126928    -0.00260298
     72      1      Na          0.00166079     0.00088446     0.00498686
     73      1      Na          0.00344547     0.00329747     0.00268267
     74      1      Na         -0.00328568    -0.00039924    -0.00013410
     75      1      Na          0.00085295    -0.00346091    -0.00550509
     76      1      Na         -0.00152058    -0.00464017     0.00436167
     77      1      Na          0.00144457    -0.00142496     0.00397187
     78      1      Na         -0.00349795    -0.00109796    -0.00081275
     79      1      Na         -0.00428134     0.00208918    -0.00642294
     80      1      Na         -0.00231029     0.00208508     0.00544656
     81      1      Na          0.00548980    -0.00134392     0.00258390
     82      1      Na         -0.00340609    -0.00457502     0.00086202
     83      1      Na         -0.00110209     0.00289301     0.00009840
     84      1      Na         -0.00409712    -0.00564116    -0.00056751
     85      1      Na          0.00221540     0.00331447    -0.00489526
     86      1      Na          0.00276686     0.00439087    -0.00254691
     87      1      Na          0.00063805    -0.00172606     0.00097259
     88      1      Na         -0.00060757    -0.00170583     0.00247639
     89      1      Na         -0.00280099    -0.00509756     0.00264159
     90      1      Na          0.00168886     0.00361601     0.00244314
     91      1      Na         -0.00228367    -0.00052771     0.00348635
     92      1      Na         -0.00615407    -0.00164539    -0.00135359
     93      1      Na          0.00505459     0.00008487    -0.00159502
     94      1      Na          0.00166525     0.00130978     0.00105556
     95      1      Na          0.00266023    -0.00218597     0.00317727
     96      1      Na         -0.00333629    -0.00275805    -0.00054370
     97      1      Na          0.00068374     0.00374948     0.00021522
     98      1      Na         -0.00343945     0.00082658     0.00057886
     99      1      Na          0.00107121     0.00270672     0.00007851
    100      1      Na          0.00020009     0.00059023    -0.00182883
    101      1      Na          0.00422573    -0.00013353     0.00484250
    102      1      Na         -0.00333032    -0.00130471     0.00255960
    103      1      Na         -0.00279029     0.00321653     0.00289008
    104      1      Na         -0.00302909     0.00332851     0.00029268
    105      1      Na         -0.00094124    -0.00150408     0.00032728
    106      1      Na          0.00316328     0.00423990    -0.00010357
    107      1      Na         -0.00163638    -0.00031716     0.00087475
    108      1      Na          0.00101748    -0.00264139     0.00024107
    109      1      Na          0.00232045    -0.00034058     0.00087980
    110      1      Na          0.00542619     0.00428812    -0.00406372
    111      1      Na         -0.00237844    -0.00349661     0.00415210
    112      1      Na          0.00141844     0.00267350    -0.00029764
    113      1      Na         -0.00043061    -0.00206926     0.00153705
    114      1      Na         -0.00365128     0.00023924    -0.00325262
    115      1      Na          0.00141955    -0.00330600     0.00026619
    116      1      Na         -0.00009497     0.00113438    -0.00076726
    117      1      Na          0.00031457     0.00243364     0.00327071
    118      1      Na          0.00208891    -0.00055956    -0.00232797
    119      1      Na          0.00060088     0.00163042     0.00281319
    120      1      Na          0.00150080    -0.00000127    -0.00334015
    121      1      Na         -0.00417643     0.00441166     0.00315056
    122      1      Na          0.00150340     0.00178521    -0.00505873
    123      1      Na         -0.00078759     0.00127801     0.00152696
    124      1      Na         -0.00500004     0.00434689    -0.00186114
    125      1      Na          0.00061591    -0.00271514    -0.00286545
    126      1      Na         -0.00505021     0.00467573    -0.00519465
    127      1      Na          0.00273679    -0.00137182     0.00408113
    128      1      Na          0.00433476     0.00099859    -0.00266404
 SUM OF ATOMIC FORCES           0.04257158     0.01071093     0.02532645     0.05068030

 Centre of mass motion (COM):                            x =        0.0000077082
                                                         y =        0.0000089181
                                                         z =        0.0000076483

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               46
 TIME [fs]                    =                                        23.000000
 CONSERVED QUANTITY [hartree] =                              -0.603734797854E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.84               270.81
 ENERGY DRIFT PER ATOM [K]    =          0.337270392606E+02   0.639906925601E+01
 POTENTIAL ENERGY[hartree]    =         -0.603756706250E+04  -0.603757254479E+04
 KINETIC ENERGY [hartree]     =          0.203282503273E+00   0.203838920593E+00
 TEMPERATURE [K]              =                     336.963              337.885
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4244
              Total number of matrix elements:                            343764
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5372
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4052
              Percentage non-zero blocks:                                  49.08
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5139
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398038045        0.0601961955
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550774667
  Total charge density g-space grids:           0.0550774667

     1 Broy./Diag. 0.10E+00    4.7     0.02189498     -6037.5582305754 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398036335        0.0601963665
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550776378
  Total charge density g-space grids:           0.0550776378

     2 Broy./Diag. 0.10E+00    6.8     0.00019208     -6037.5862525198 -2.80E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398025310        0.0601974690
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550787402
  Total charge density g-space grids:           0.0550787402

     3 Broy./Diag. 0.10E+00    7.7     0.00115438     -6037.5730794174  1.32E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398022274        0.0601977726
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550790438
  Total charge density g-space grids:           0.0550790438

     4 Broy./Diag. 0.10E+00    8.1     0.00030745     -6037.5656437744  7.44E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398018933        0.0601981067
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550793779
  Total charge density g-space grids:           0.0550793779

     5 Broy./Diag. 0.10E+00    8.7     0.00036986     -6037.5614168159  4.23E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398019158        0.0601980842
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550793554
  Total charge density g-space grids:           0.0550793554

     6 Broy./Diag. 0.10E+00    9.5     0.00013006     -6037.5610563709  3.60E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020000        0.0601980000
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792712
  Total charge density g-space grids:           0.0550792712

     7 Broy./Diag. 0.10E+00   10.4     0.00028319     -6037.5633165983 -2.26E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020185        0.0601979815
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792528
  Total charge density g-space grids:           0.0550792528

     8 Broy./Diag. 0.10E+00   11.5     0.00003362     -6037.5641116952 -7.95E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020729        0.0601979271
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550791983
  Total charge density g-space grids:           0.0550791983

     9 Broy./Diag. 0.10E+00   12.8     0.00010830     -6037.5641616561 -5.00E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020711        0.0601979289
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792001
  Total charge density g-space grids:           0.0550792001

    10 Broy./Diag. 0.10E+00   14.2     0.00001348     -6037.5642826276 -1.21E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020639        0.0601979361
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792073
  Total charge density g-space grids:           0.0550792073

    11 Broy./Diag. 0.10E+00   14.2     0.00002612     -6037.5641972790  8.53E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020544        0.0601979456
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792168
  Total charge density g-space grids:           0.0550792168

    12 Broy./Diag. 0.10E+00   14.2     0.00001508     -6037.5641711732  2.61E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020490        0.0601979510
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792222
  Total charge density g-space grids:           0.0550792222

    13 Broy./Diag. 0.10E+00   14.2     0.00001055     -6037.5641524366  1.87E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020514        0.0601979486
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792198
  Total charge density g-space grids:           0.0550792198

    14 Broy./Diag. 0.10E+00   14.2     0.00000766     -6037.5641740288 -2.16E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020548        0.0601979452
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792164
  Total charge density g-space grids:           0.0550792164

    15 Broy./Diag. 0.10E+00   14.2     0.00000922     -6037.5642056058 -3.16E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020548        0.0601979452
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792164
  Total charge density g-space grids:           0.0550792164

    16 Broy./Diag. 0.10E+00   14.3     0.00000129     -6037.5641958999  9.71E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020545        0.0601979455
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792167
  Total charge density g-space grids:           0.0550792167

    17 Broy./Diag. 0.10E+00   14.2     0.00000487     -6037.5641616449  3.43E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020544        0.0601979456
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792168
  Total charge density g-space grids:           0.0550792168

    18 Broy./Diag. 0.10E+00   14.2     0.00000025     -6037.5641481238  1.35E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020538        0.0601979462
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792175
  Total charge density g-space grids:           0.0550792175

    19 Broy./Diag. 0.10E+00   14.2     0.00000115     -6037.5641510611 -2.94E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020538        0.0601979462
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792174
  Total charge density g-space grids:           0.0550792175

    20 Broy./Diag. 0.10E+00   14.2     0.00000033     -6037.5641513319 -2.71E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020538        0.0601979462
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792174
  Total charge density g-space grids:           0.0550792174

    21 Broy./Diag. 0.10E+00   14.2     0.00000042     -6037.5641530485 -1.72E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020540        0.0601979460
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792172
  Total charge density g-space grids:           0.0550792172

    22 Broy./Diag. 0.10E+00   14.2     0.00000026     -6037.5641533465 -2.98E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020541        0.0601979459
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792171
  Total charge density g-space grids:           0.0550792171

    23 Broy./Diag. 0.10E+00   14.2     0.00000018     -6037.5641536066 -2.60E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020541        0.0601979459
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792172
  Total charge density g-space grids:           0.0550792172

    24 Broy./Diag. 0.10E+00   14.2     0.00000006     -6037.5641535004  1.06E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9398020541        0.0601979459
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792172
  Total charge density g-space grids:           0.0550792172

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.84028580326139
  Hartree energy:                                            3418.71643402932568
  Exchange-correlation energy:                               -901.47180035414374
  Electronic entropic energy:                                  -0.01832809327865
  Fermi energy:                                                 0.04173734864417

  Total energy:                                             -6037.56415350038333

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.006973                             -0.006973
       2     Na       1          8.990013                              0.009987
       3     Na       1          9.001051                             -0.001051
       4     Na       1          9.004433                             -0.004433
       5     Na       1          8.990285                              0.009715
       6     Na       1          8.992111                              0.007889
       7     Na       1          8.985404                              0.014596
       8     Na       1          8.985179                              0.014821
       9     Na       1          9.008719                             -0.008719
      10     Na       1          8.982471                              0.017529
      11     Na       1          8.990041                              0.009959
      12     Na       1          9.003114                             -0.003114
      13     Na       1          9.000460                             -0.000460
      14     Na       1          9.006803                             -0.006803
      15     Na       1          8.991479                              0.008521
      16     Na       1          8.978784                              0.021216
      17     Na       1          9.005629                             -0.005629
      18     Na       1          9.001552                             -0.001552
      19     Na       1          9.024783                             -0.024783
      20     Na       1          9.008216                             -0.008216
      21     Na       1          8.980454                              0.019546
      22     Na       1          8.995400                              0.004600
      23     Na       1          8.997998                              0.002002
      24     Na       1          8.962205                              0.037795
      25     Na       1          9.009562                             -0.009562
      26     Na       1          8.979351                              0.020649
      27     Na       1          9.011308                             -0.011308
      28     Na       1          8.991521                              0.008479
      29     Na       1          9.015443                             -0.015443
      30     Na       1          8.980034                              0.019966
      31     Na       1          9.003435                             -0.003435
      32     Na       1          8.997152                              0.002848
      33     Na       1          8.995143                              0.004857
      34     Na       1          8.997825                              0.002175
      35     Na       1          9.010423                             -0.010423
      36     Na       1          9.007076                             -0.007076
      37     Na       1          9.019066                             -0.019066
      38     Na       1          9.010945                             -0.010945
      39     Na       1          9.023922                             -0.023922
      40     Na       1          8.988577                              0.011423
      41     Na       1          9.015878                             -0.015878
      42     Na       1          9.001515                             -0.001515
      43     Na       1          9.009768                             -0.009768
      44     Na       1          9.000563                             -0.000563
      45     Na       1          8.985336                              0.014664
      46     Na       1          9.004977                             -0.004977
      47     Na       1          8.998774                              0.001226
      48     Na       1          9.011477                             -0.011477
      49     Na       1          9.014281                             -0.014281
      50     Na       1          9.001036                             -0.001036
      51     Na       1          9.001113                             -0.001113
      52     Na       1          9.015041                             -0.015041
      53     Na       1          8.997129                              0.002871
      54     Na       1          9.018564                             -0.018564
      55     Na       1          8.992959                              0.007041
      56     Na       1          9.009551                             -0.009551
      57     Na       1          9.017903                             -0.017903
      58     Na       1          8.983390                              0.016610
      59     Na       1          9.010746                             -0.010746
      60     Na       1          9.002345                             -0.002345
      61     Na       1          8.992240                              0.007760
      62     Na       1          8.992587                              0.007413
      63     Na       1          9.010159                             -0.010159
      64     Na       1          9.005352                             -0.005352
      65     Na       1          9.000092                             -0.000092
      66     Na       1          9.000400                             -0.000400
      67     Na       1          8.990027                              0.009973
      68     Na       1          8.998021                              0.001979
      69     Na       1          9.000614                             -0.000614
      70     Na       1          8.984689                              0.015311
      71     Na       1          8.988802                              0.011198
      72     Na       1          9.016025                             -0.016025
      73     Na       1          9.004611                             -0.004611
      74     Na       1          8.999603                              0.000397
      75     Na       1          9.007668                             -0.007668
      76     Na       1          8.977313                              0.022687
      77     Na       1          9.004475                             -0.004475
      78     Na       1          8.985740                              0.014260
      79     Na       1          9.013584                             -0.013584
      80     Na       1          9.010294                             -0.010294
      81     Na       1          8.981144                              0.018856
      82     Na       1          8.997676                              0.002324
      83     Na       1          9.001651                             -0.001651
      84     Na       1          9.004505                             -0.004505
      85     Na       1          8.990206                              0.009794
      86     Na       1          8.997752                              0.002248
      87     Na       1          8.983901                              0.016099
      88     Na       1          9.001217                             -0.001217
      89     Na       1          9.001819                             -0.001819
      90     Na       1          8.987255                              0.012745
      91     Na       1          9.004638                             -0.004638
      92     Na       1          9.017033                             -0.017033
      93     Na       1          8.974271                              0.025729
      94     Na       1          9.007583                             -0.007583
      95     Na       1          9.001747                             -0.001747
      96     Na       1          9.005380                             -0.005380
      97     Na       1          8.991505                              0.008495
      98     Na       1          9.024789                             -0.024789
      99     Na       1          8.992581                              0.007419
     100     Na       1          9.014632                             -0.014632
     101     Na       1          8.999695                              0.000305
     102     Na       1          8.988776                              0.011224
     103     Na       1          8.987880                              0.012120
     104     Na       1          9.001497                             -0.001497
     105     Na       1          8.989713                              0.010287
     106     Na       1          8.988384                              0.011616
     107     Na       1          8.992627                              0.007373
     108     Na       1          9.008979                             -0.008979
     109     Na       1          9.014326                             -0.014326
     110     Na       1          9.014956                             -0.014956
     111     Na       1          9.013695                             -0.013695
     112     Na       1          9.005432                             -0.005432
     113     Na       1          9.005174                             -0.005174
     114     Na       1          8.968511                              0.031489
     115     Na       1          9.001595                             -0.001595
     116     Na       1          8.977081                              0.022919
     117     Na       1          9.012890                             -0.012890
     118     Na       1          8.984603                              0.015397
     119     Na       1          8.995116                              0.004884
     120     Na       1          9.007580                             -0.007580
     121     Na       1          9.007856                             -0.007856
     122     Na       1          9.004497                             -0.004497
     123     Na       1          9.019623                             -0.019623
     124     Na       1          9.009055                             -0.009055
     125     Na       1          9.012103                             -0.012103
     126     Na       1          8.999605                              0.000395
     127     Na       1          9.005521                             -0.005521
     128     Na       1          8.992961                              0.007039
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.007                        -0.007
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.009                        -0.009
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.998                         0.002
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.007                        -0.007
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.009                        -0.009
     18       Na     1       9.000          9.002                        -0.002
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.008                        -0.008
     23       Na     1       9.000          9.010                        -0.010
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.000                         0.000
     27       Na     1       9.000          9.005                        -0.005
     28       Na     1       9.000          9.006                        -0.006
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.007                        -0.007
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.005                        -0.005
     39       Na     1       9.000          9.000                        -0.000
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.003                        -0.003
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.000                        -0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.006                        -0.006
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.001                        -0.001
     57       Na     1       9.000          8.996                         0.004
     58       Na     1       9.000          9.006                        -0.006
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.998                         0.002
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.007                        -0.007
     69       Na     1       9.000          9.006                        -0.006
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                         0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.009                        -0.009
     84       Na     1       9.000          9.000                        -0.000
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.005                        -0.005
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.000                        -0.000
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.008                        -0.008
     97       Na     1       9.000          9.000                         0.000
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.001                        -0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.006                        -0.006
    105       Na     1       9.000          9.000                         0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.007                        -0.007
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.000                        -0.000
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          8.999                         0.001
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                         0.000
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          8.999                         0.001
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.464
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9398020540        0.0601979460
  Core density on regular grids:             1151.9948812712       -0.0051187288
  Total charge density on r-space grids:        0.0550792172
  Total charge density g-space grids:           0.0550792172


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.564153679102674


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00141473     0.00145551     0.00297811
      2      1      Na          0.00360339     0.00419630    -0.00525737
      3      1      Na          0.00490855    -0.00270705     0.00168852
      4      1      Na          0.00084214    -0.00081736    -0.00007885
      5      1      Na          0.00361939    -0.00167184    -0.00253157
      6      1      Na          0.00126398    -0.00238207     0.00072185
      7      1      Na          0.00002571    -0.00286196    -0.00225602
      8      1      Na          0.00108986     0.00397937    -0.00214736
      9      1      Na          0.00474051    -0.00221776     0.00190044
     10      1      Na          0.00275051     0.00047767    -0.00264142
     11      1      Na          0.00510947    -0.00404908    -0.00169322
     12      1      Na          0.00089260     0.00295400     0.00263302
     13      1      Na          0.00017624    -0.00486819     0.00568655
     14      1      Na         -0.00130607     0.00081795    -0.00212546
     15      1      Na          0.00175359     0.00296802    -0.00028411
     16      1      Na          0.00071746     0.00245621    -0.00451315
     17      1      Na          0.00128535    -0.00095461     0.00549510
     18      1      Na          0.00343073     0.00528933    -0.00576211
     19      1      Na          0.00339174    -0.00082706     0.00159465
     20      1      Na         -0.00276797    -0.00117612     0.00463684
     21      1      Na          0.00313215     0.00093616     0.00012967
     22      1      Na         -0.00624879    -0.00033626     0.00392842
     23      1      Na          0.00028606    -0.00107249    -0.00494503
     24      1      Na          0.00116880     0.00079682    -0.00218913
     25      1      Na          0.00278284    -0.00083253    -0.00236295
     26      1      Na         -0.00153676    -0.00379191     0.00098211
     27      1      Na          0.00427070     0.00025931     0.00444940
     28      1      Na         -0.00466355    -0.00113997    -0.00075730
     29      1      Na          0.00350270     0.00204306     0.00278684
     30      1      Na         -0.00358098    -0.00085629     0.00345427
     31      1      Na          0.00165311     0.00181380    -0.00169823
     32      1      Na         -0.00158913     0.00222107    -0.00347769
     33      1      Na          0.00070941    -0.00589626     0.00381409
     34      1      Na         -0.00343446     0.00232429    -0.00175041
     35      1      Na          0.00350376    -0.00018143    -0.00225018
     36      1      Na         -0.00392423     0.00366483    -0.00160337
     37      1      Na          0.00428499    -0.00203629     0.00547935
     38      1      Na          0.00455198     0.00464130     0.00362693
     39      1      Na         -0.00116910     0.00170455    -0.00001807
     40      1      Na          0.00060139     0.00058358    -0.00226598
     41      1      Na         -0.00237000    -0.00235835     0.00214124
     42      1      Na         -0.00518965     0.00323540    -0.00382745
     43      1      Na         -0.00403536    -0.00571221     0.00504090
     44      1      Na         -0.00356117    -0.00332582     0.00074799
     45      1      Na          0.00364312     0.00242652     0.00184248
     46      1      Na          0.00279885     0.00521618     0.00147926
     47      1      Na          0.00224901    -0.00342947    -0.00034791
     48      1      Na          0.00390978    -0.00023731    -0.00061389
     49      1      Na          0.00124996     0.00171128     0.00496504
     50      1      Na          0.00181826     0.00534186    -0.00412400
     51      1      Na          0.00208290    -0.00018691     0.00035203
     52      1      Na         -0.00506380     0.00237303     0.00463606
     53      1      Na          0.00312137    -0.00072720    -0.00214074
     54      1      Na         -0.00076653    -0.00111149    -0.00261628
     55      1      Na          0.00134284     0.00221679     0.00321180
     56      1      Na          0.00044361     0.00196903    -0.00178812
     57      1      Na          0.00359818     0.00199241    -0.00322346
     58      1      Na          0.00382614     0.00525568     0.00125858
     59      1      Na         -0.00197850     0.00024425     0.00171227
     60      1      Na         -0.00438862     0.00467882     0.00367021
     61      1      Na         -0.00476170     0.00072167    -0.00337237
     62      1      Na          0.00400852     0.00303070    -0.00188146
     63      1      Na          0.00073748    -0.00213717     0.00341140
     64      1      Na         -0.00260411    -0.00057693    -0.00056801
     65      1      Na          0.00111776    -0.00153623    -0.00099874
     66      1      Na         -0.00132182    -0.00067667     0.00224738
     67      1      Na         -0.00032922     0.00101841     0.00385340
     68      1      Na          0.00331039     0.00026208    -0.00209837
     69      1      Na          0.00440256    -0.00275188    -0.00218048
     70      1      Na         -0.00267218    -0.00458192     0.00353420
     71      1      Na          0.00052131    -0.00167918    -0.00339170
     72      1      Na          0.00153388     0.00030704     0.00517750
     73      1      Na          0.00325170     0.00389373     0.00246381
     74      1      Na         -0.00299325    -0.00091079     0.00019595
     75      1      Na          0.00126533    -0.00327173    -0.00526543
     76      1      Na         -0.00110551    -0.00387024     0.00449688
     77      1      Na          0.00180520    -0.00079985     0.00326994
     78      1      Na         -0.00328104    -0.00119168    -0.00029903
     79      1      Na         -0.00446177     0.00226038    -0.00589085
     80      1      Na         -0.00253278     0.00117367    -0.00393914
     81      1      Na          0.00568818    -0.00173073     0.00181526
     82      1      Na         -0.00268182    -0.00466497     0.00133285
     83      1      Na         -0.00098705     0.00352290    -0.00004897
     84      1      Na         -0.00375929     0.00375781    -0.00095418
     85      1      Na          0.00309122     0.00346102    -0.00422258
     86      1      Na          0.00291867     0.00420997    -0.00299286
     87      1      Na          0.00051482    -0.00225303     0.00079180
     88      1      Na         -0.00132962    -0.00095164     0.00207430
     89      1      Na         -0.00345945    -0.00570208     0.00307984
     90      1      Na          0.00233285     0.00298004     0.00261884
     91      1      Na         -0.00199600    -0.00059163     0.00382766
     92      1      Na         -0.00635714    -0.00181769    -0.00154301
     93      1      Na          0.00515740    -0.00051669    -0.00051034
     94      1      Na          0.00183003     0.00107116     0.00140751
     95      1      Na          0.00302099    -0.00236036     0.00262246
     96      1      Na         -0.00352301    -0.00291121    -0.00035771
     97      1      Na          0.00030164     0.00350562     0.00080568
     98      1      Na         -0.00357093     0.00055906     0.00094160
     99      1      Na          0.00085428     0.00246199    -0.00012205
    100      1      Na          0.00003039    -0.00004858    -0.00201173
    101      1      Na          0.00474090     0.00024247     0.00511822
    102      1      Na         -0.00382285    -0.00094837     0.00280812
    103      1      Na         -0.00295246     0.00366696     0.00312057
    104      1      Na          0.00647966     0.00398648     0.00017075
    105      1      Na         -0.00194317    -0.00195378     0.00011392
    106      1      Na          0.00358765     0.00419248    -0.00071014
    107      1      Na         -0.00199111    -0.00070632     0.00038286
    108      1      Na          0.00163875    -0.00307463     0.00046125
    109      1      Na          0.00207528    -0.00053129     0.00049348
    110      1      Na          0.00436626     0.00440533    -0.00507873
    111      1      Na         -0.00278948    -0.00304005     0.00443882
    112      1      Na          0.00077038     0.00222886    -0.00079191
    113      1      Na          0.00064523    -0.00197296     0.00192374
    114      1      Na         -0.00424462     0.00053124    -0.00226255
    115      1      Na          0.00235403     0.00586405     0.00104849
    116      1      Na         -0.00045239     0.00095189    -0.00029743
    117      1      Na          0.00013772     0.00286509     0.00351272
    118      1      Na          0.00134778    -0.00132646    -0.00248113
    119      1      Na          0.00049106     0.00138918     0.00325835
    120      1      Na          0.00092252     0.00073062    -0.00378906
    121      1      Na         -0.00438957     0.00467081     0.00292913
    122      1      Na          0.00130912     0.00114045    -0.00522535
    123      1      Na         -0.00091565     0.00162112     0.00159058
    124      1      Na         -0.00508843     0.00358485    -0.00158905
    125      1      Na          0.00094683    -0.00286145    -0.00261487
    126      1      Na          0.00537380     0.00477168     0.00520475
    127      1      Na          0.00309472    -0.00085850     0.00444472
    128      1      Na          0.00413272     0.00125065    -0.00278282
 SUM OF ATOMIC FORCES           0.05093531     0.04596392     0.03646989     0.07769904

 Centre of mass motion (COM):                            x =        0.0000079107
                                                         y =        0.0000090535
                                                         z =        0.0000077897

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               47
 TIME [fs]                    =                                        23.500000
 CONSERVED QUANTITY [hartree] =                              -0.603734542018E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.77               271.51
 ENERGY DRIFT PER ATOM [K]    =          0.400384772711E+02   0.711480134144E+01
 POTENTIAL ENERGY[hartree]    =         -0.603756415368E+04  -0.603757236625E+04
 KINETIC ENERGY [hartree]     =          0.204141170365E+00   0.203845351439E+00
 TEMPERATURE [K]              =                     338.386              337.896
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4246
              Total number of matrix elements:                            343926
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5374
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4054
              Percentage non-zero blocks:                                  49.10
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5141
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396872268        0.0603127732
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551941200
  Total charge density g-space grids:           0.0551941200

     1 Broy./Diag. 0.10E+00    4.7     0.02210899     -6037.5570409426 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396869913        0.0603130087
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551943556
  Total charge density g-space grids:           0.0551943556

     2 Broy./Diag. 0.10E+00    6.8     0.00018944     -6037.5580353486 -9.94E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396855912        0.0603144088
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551957556
  Total charge density g-space grids:           0.0551957556

     3 Broy./Diag. 0.10E+00    7.7     0.00102628     -6037.5583904569 -3.55E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396851385        0.0603148615
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551962084
  Total charge density g-space grids:           0.0551962084

     4 Broy./Diag. 0.10E+00    8.1     0.00022689     -6037.5590806816 -6.90E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396846340        0.0603153660
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551967128
  Total charge density g-space grids:           0.0551967128

     5 Broy./Diag. 0.10E+00    8.7     0.00028421     -6037.5597336611 -6.53E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396846831        0.0603153169
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551966637
  Total charge density g-space grids:           0.0551966637

     6 Broy./Diag. 0.10E+00    9.5     0.00012386     -6037.5603965343 -6.63E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849105        0.0603150895
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964364
  Total charge density g-space grids:           0.0551964364

     7 Broy./Diag. 0.10E+00   10.4     0.00043598     -6037.5612013543 -8.05E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849147        0.0603150853
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964321
  Total charge density g-space grids:           0.0551964321

     8 Broy./Diag. 0.10E+00   11.5     0.00002451     -6037.5621934477 -9.92E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849201        0.0603150799
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964267
  Total charge density g-space grids:           0.0551964267

     9 Broy./Diag. 0.10E+00   12.8     0.00009927     -6037.5623378945 -1.44E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849161        0.0603150839
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964307
  Total charge density g-space grids:           0.0551964307

    10 Broy./Diag. 0.10E+00   14.2     0.00001422     -6037.5625258173 -1.88E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849060        0.0603150940
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964409
  Total charge density g-space grids:           0.0551964409

    11 Broy./Diag. 0.10E+00   14.2     0.00003339     -6037.5625196723  6.15E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849017        0.0603150983
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964451
  Total charge density g-space grids:           0.0551964451

    12 Broy./Diag. 0.10E+00   14.2     0.00001704     -6037.5625054359  1.42E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396848996        0.0603151004
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964473
  Total charge density g-space grids:           0.0551964473

    13 Broy./Diag. 0.10E+00   14.2     0.00001107     -6037.5624749911  3.04E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849021        0.0603150979
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964447
  Total charge density g-space grids:           0.0551964447

    14 Broy./Diag. 0.10E+00   14.2     0.00000558     -6037.5624595304  1.55E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849057        0.0603150943
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964411
  Total charge density g-space grids:           0.0551964411

    15 Broy./Diag. 0.10E+00   14.2     0.00000762     -6037.5624488411  1.07E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849053        0.0603150947
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964415
  Total charge density g-space grids:           0.0551964415

    16 Broy./Diag. 0.10E+00   14.3     0.00000116     -6037.5624317218  1.71E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849036        0.0603150964
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964432
  Total charge density g-space grids:           0.0551964432

    17 Broy./Diag. 0.10E+00   14.2     0.00000444     -6037.5624251181  6.60E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849035        0.0603150965
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964433
  Total charge density g-space grids:           0.0551964433

    18 Broy./Diag. 0.10E+00   14.2     0.00000052     -6037.5624185463  6.57E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849033        0.0603150967
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964435
  Total charge density g-space grids:           0.0551964435

    19 Broy./Diag. 0.10E+00   14.2     0.00000092     -6037.5624169774  1.57E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849035        0.0603150965
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964434
  Total charge density g-space grids:           0.0551964434

    20 Broy./Diag. 0.10E+00   14.2     0.00000049     -6037.5624159528  1.02E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849036        0.0603150964
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964433
  Total charge density g-space grids:           0.0551964433

    21 Broy./Diag. 0.10E+00   14.2     0.00000036     -6037.5624157456  2.07E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849036        0.0603150964
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964432
  Total charge density g-space grids:           0.0551964432

    22 Broy./Diag. 0.10E+00   14.2     0.00000012     -6037.5624159228 -1.77E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849036        0.0603150964
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964432
  Total charge density g-space grids:           0.0551964432

    23 Broy./Diag. 0.10E+00   14.2     0.00000024     -6037.5624169403 -1.02E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849036        0.0603150964
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964432
  Total charge density g-space grids:           0.0551964432

    24 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5624175904 -6.50E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9396849036        0.0603150964
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964432
  Total charge density g-space grids:           0.0551964432

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.84707541837042
  Hartree energy:                                            3418.71280619995741
  Exchange-correlation energy:                               -901.47330827362100
  Electronic entropic energy:                                  -0.01824604905894
  Fermi energy:                                                 0.04171131840698

  Total energy:                                             -6037.56241759037584

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.008382                             -0.008382
       2     Na       1          8.990878                              0.009122
       3     Na       1          9.002083                             -0.002083
       4     Na       1          8.993700                              0.006300
       5     Na       1          8.990569                              0.009431
       6     Na       1          8.988217                              0.011783
       7     Na       1          8.985152                              0.014848
       8     Na       1          8.986193                              0.013807
       9     Na       1          8.997979                              0.002021
      10     Na       1          8.983497                              0.016503
      11     Na       1          8.990536                              0.009464
      12     Na       1          9.005322                             -0.005322
      13     Na       1          9.001663                             -0.001663
      14     Na       1          9.007909                             -0.007909
      15     Na       1          8.988424                              0.011576
      16     Na       1          8.978358                              0.021642
      17     Na       1          9.007573                             -0.007573
      18     Na       1          9.001053                             -0.001053
      19     Na       1          9.024474                             -0.024474
      20     Na       1          9.010649                             -0.010649
      21     Na       1          8.977285                              0.022715
      22     Na       1          8.997485                              0.002515
      23     Na       1          8.998154                              0.001846
      24     Na       1          8.961768                              0.038232
      25     Na       1          9.009960                             -0.009960
      26     Na       1          8.979089                              0.020911
      27     Na       1          9.011246                             -0.011246
      28     Na       1          8.993645                              0.006355
      29     Na       1          9.015100                             -0.015100
      30     Na       1          8.979517                              0.020483
      31     Na       1          9.002792                             -0.002792
      32     Na       1          8.996512                              0.003488
      33     Na       1          8.995044                              0.004956
      34     Na       1          8.997725                              0.002275
      35     Na       1          9.011369                             -0.011369
      36     Na       1          9.004774                             -0.004774
      37     Na       1          9.026311                             -0.026311
      38     Na       1          9.005526                             -0.005526
      39     Na       1          9.024856                             -0.024856
      40     Na       1          8.989197                              0.010803
      41     Na       1          9.015737                             -0.015737
      42     Na       1          9.001554                             -0.001554
      43     Na       1          9.010459                             -0.010459
      44     Na       1          8.997678                              0.002322
      45     Na       1          8.991347                              0.008653
      46     Na       1          8.997250                              0.002750
      47     Na       1          9.001152                             -0.001152
      48     Na       1          9.012953                             -0.012953
      49     Na       1          9.014910                             -0.014910
      50     Na       1          9.001385                             -0.001385
      51     Na       1          9.001856                             -0.001856
      52     Na       1          8.999503                              0.000497
      53     Na       1          9.003844                             -0.003844
      54     Na       1          9.015281                             -0.015281
      55     Na       1          8.998332                              0.001668
      56     Na       1          9.005501                             -0.005501
      57     Na       1          9.018515                             -0.018515
      58     Na       1          8.982981                              0.017019
      59     Na       1          9.012190                             -0.012190
      60     Na       1          9.002927                             -0.002927
      61     Na       1          8.993050                              0.006950
      62     Na       1          8.994956                              0.005044
      63     Na       1          9.009599                             -0.009599
      64     Na       1          9.005264                             -0.005264
      65     Na       1          9.000681                             -0.000681
      66     Na       1          9.000650                             -0.000650
      67     Na       1          8.990285                              0.009715
      68     Na       1          8.999377                              0.000623
      69     Na       1          8.989119                              0.010881
      70     Na       1          8.991988                              0.008012
      71     Na       1          8.988160                              0.011840
      72     Na       1          9.017312                             -0.017312
      73     Na       1          9.004877                             -0.004877
      74     Na       1          8.999366                              0.000634
      75     Na       1          9.008141                             -0.008141
      76     Na       1          8.976502                              0.023498
      77     Na       1          9.002491                             -0.002491
      78     Na       1          8.989122                              0.010878
      79     Na       1          9.006035                             -0.006035
      80     Na       1          9.011725                             -0.011725
      81     Na       1          8.981748                              0.018252
      82     Na       1          8.997274                              0.002726
      83     Na       1          9.003018                             -0.003018
      84     Na       1          9.007075                             -0.007075
      85     Na       1          9.000237                             -0.000237
      86     Na       1          8.999003                              0.000997
      87     Na       1          8.984681                              0.015319
      88     Na       1          9.001136                             -0.001136
      89     Na       1          9.002660                             -0.002660
      90     Na       1          8.986510                              0.013490
      91     Na       1          9.004726                             -0.004726
      92     Na       1          9.018542                             -0.018542
      93     Na       1          8.974176                              0.025824
      94     Na       1          9.008256                             -0.008256
      95     Na       1          9.002065                             -0.002065
      96     Na       1          9.004830                             -0.004830
      97     Na       1          8.991097                              0.008903
      98     Na       1          9.025240                             -0.025240
      99     Na       1          8.992647                              0.007353
     100     Na       1          9.014363                             -0.014363
     101     Na       1          9.001599                             -0.001599
     102     Na       1          8.990291                              0.009709
     103     Na       1          8.989404                              0.010596
     104     Na       1          9.007250                             -0.007250
     105     Na       1          8.988346                              0.011654
     106     Na       1          8.988702                              0.011298
     107     Na       1          8.992631                              0.007369
     108     Na       1          9.009455                             -0.009455
     109     Na       1          9.013833                             -0.013833
     110     Na       1          9.016221                             -0.016221
     111     Na       1          9.003970                             -0.003970
     112     Na       1          9.011389                             -0.011389
     113     Na       1          9.004711                             -0.004711
     114     Na       1          8.967729                              0.032271
     115     Na       1          9.001483                             -0.001483
     116     Na       1          8.977254                              0.022746
     117     Na       1          9.012967                             -0.012967
     118     Na       1          8.984555                              0.015445
     119     Na       1          8.995181                              0.004819
     120     Na       1          9.008163                             -0.008163
     121     Na       1          9.007469                             -0.007469
     122     Na       1          9.004433                             -0.004433
     123     Na       1          9.020058                             -0.020058
     124     Na       1          9.009483                             -0.009483
     125     Na       1          9.011800                             -0.011800
     126     Na       1          8.999310                              0.000690
     127     Na       1          9.006342                             -0.006342
     128     Na       1          8.992669                              0.007331
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.007                        -0.007
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.009                        -0.009
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.998                         0.002
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.002                        -0.002
     14       Na     1       9.000          9.007                        -0.007
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.009                        -0.009
     18       Na     1       9.000          9.002                        -0.002
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.007                        -0.007
     23       Na     1       9.000          9.010                        -0.010
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.000                         0.000
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.005                        -0.005
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.007                        -0.007
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.005                        -0.005
     39       Na     1       9.000          9.000                        -0.000
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.004                        -0.004
     53       Na     1       9.000          9.004                        -0.004
     54       Na     1       9.000          9.006                        -0.006
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.000                        -0.000
     57       Na     1       9.000          8.996                         0.004
     58       Na     1       9.000          9.006                        -0.006
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.998                         0.002
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.003                        -0.003
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.007                        -0.007
     69       Na     1       9.000          9.006                        -0.006
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                         0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.000                        -0.000
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.009                        -0.009
     84       Na     1       9.000          9.000                        -0.000
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.005                        -0.005
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.000                        -0.000
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.005                        -0.005
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.008                        -0.008
     97       Na     1       9.000          9.000                         0.000
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.001                        -0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.006                        -0.006
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.001                        -0.001
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.007                        -0.007
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.001                        -0.001
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.999                         0.001
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          8.999                         0.001
    128       Na     1       9.000          9.006                        -0.006

  Total Charge                                                           -0.465
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9396849036        0.0603150964
  Core density on regular grids:             1151.9948813468       -0.0051186532
  Total charge density on r-space grids:        0.0551964432
  Total charge density g-space grids:           0.0551964432


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.562417533154985


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00199200     0.00085955     0.00319467
      2      1      Na          0.00330268     0.00441615    -0.00499636
      3      1      Na          0.00510436    -0.00242125     0.00206598
      4      1      Na         -0.00033924    -0.00031866    -0.00083006
      5      1      Na          0.00293865    -0.00133061    -0.00262763
      6      1      Na          0.00099956    -0.00206823     0.00016456
      7      1      Na         -0.00011219    -0.00262101    -0.00159570
      8      1      Na          0.00166767     0.00442990    -0.00184445
      9      1      Na         -0.00424369    -0.00256736     0.00266236
     10      1      Na          0.00286691    -0.00035709    -0.00241295
     11      1      Na          0.00540184    -0.00482004    -0.00148425
     12      1      Na          0.00054614     0.00308226     0.00220450
     13      1      Na         -0.00000957    -0.00508402    -0.00424917
     14      1      Na         -0.00102761     0.00094178    -0.00240452
     15      1      Na          0.00188357     0.00230299    -0.00040790
     16      1      Na          0.00003252     0.00218072    -0.00461655
     17      1      Na          0.00143389    -0.00039592     0.00500729
     18      1      Na          0.00363990     0.00508046    -0.00593205
     19      1      Na          0.00314819    -0.00099230     0.00171691
     20      1      Na         -0.00249640    -0.00151666     0.00441519
     21      1      Na          0.00253448     0.00062838    -0.00104551
     22      1      Na         -0.00569794    -0.00031075     0.00417974
     23      1      Na         -0.00030286    -0.00126231    -0.00468012
     24      1      Na          0.00211166     0.00100501    -0.00232960
     25      1      Na          0.00315534    -0.00118712    -0.00214502
     26      1      Na         -0.00212410    -0.00417386     0.00050965
     27      1      Na          0.00397703     0.00087736     0.00416253
     28      1      Na         -0.00486877    -0.00133835    -0.00094328
     29      1      Na          0.00404251     0.00190861     0.00249153
     30      1      Na         -0.00312652    -0.00099801     0.00358831
     31      1      Na          0.00183478     0.00135267    -0.00202378
     32      1      Na         -0.00127858     0.00195431    -0.00382556
     33      1      Na         -0.00014468     0.00361338     0.00328730
     34      1      Na         -0.00360971     0.00168409    -0.00146781
     35      1      Na          0.00281556    -0.00049289    -0.00189162
     36      1      Na         -0.00348246     0.00405384    -0.00171951
     37      1      Na          0.00498498    -0.00245042     0.00577139
     38      1      Na         -0.00555032     0.00379744     0.00382741
     39      1      Na         -0.00137879     0.00187983    -0.00018457
     40      1      Na          0.00116407     0.00042232    -0.00249933
     41      1      Na         -0.00256895    -0.00255967     0.00272177
     42      1      Na         -0.00495990     0.00360995    -0.00351958
     43      1      Na         -0.00375103    -0.00542131     0.00524877
     44      1      Na         -0.00370637    -0.00305741     0.00054050
     45      1      Na          0.00425301     0.00306622     0.00160122
     46      1      Na          0.00299170    -0.00503529     0.00231701
     47      1      Na          0.00203845    -0.00356924    -0.00061098
     48      1      Na          0.00379271    -0.00088251    -0.00083437
     49      1      Na          0.00184639     0.00191162     0.00517510
     50      1      Na          0.00155590     0.00557232    -0.00427246
     51      1      Na          0.00184481    -0.00036585     0.00017074
     52      1      Na          0.00460675     0.00334926     0.00339386
     53      1      Na          0.00301187    -0.00152468    -0.00260847
     54      1      Na         -0.00091593    -0.00128861    -0.00281354
     55      1      Na          0.00191404     0.00224994     0.00375689
     56      1      Na          0.00112874     0.00139319    -0.00124202
     57      1      Na          0.00312169     0.00177982    -0.00296891
     58      1      Na          0.00310153     0.00532189     0.00073676
     59      1      Na         -0.00211292     0.00007572     0.00118143
     60      1      Na         -0.00453475     0.00490443     0.00391535
     61      1      Na         -0.00450335     0.00039206     0.00657733
     62      1      Na          0.00387999     0.00346295    -0.00204101
     63      1      Na          0.00089328    -0.00223555     0.00357762
     64      1      Na         -0.00297257    -0.00024794    -0.00090094
     65      1      Na          0.00148638    -0.00190653    -0.00048536
     66      1      Na         -0.00145492    -0.00035667     0.00175960
     67      1      Na          0.00000497     0.00067663     0.00343349
     68      1      Na          0.00289155    -0.00006875    -0.00265504
     69      1      Na          0.00413089    -0.00337435    -0.00282049
     70      1      Na         -0.00310776    -0.00471596     0.00460136
     71      1      Na          0.00025251    -0.00202157    -0.00424601
     72      1      Na          0.00132609     0.00070510     0.00536335
     73      1      Na          0.00306877    -0.00554440     0.00219700
     74      1      Na         -0.00273328    -0.00145943     0.00053411
     75      1      Na          0.00161549    -0.00297444    -0.00500469
     76      1      Na         -0.00072214    -0.00318247     0.00459141
     77      1      Na          0.00213670    -0.00024970     0.00266655
     78      1      Na         -0.00307615    -0.00153075     0.00027135
     79      1      Na         -0.00466459     0.00285047    -0.00504673
     80      1      Na         -0.00270059     0.00030349    -0.00382398
     81      1      Na         -0.00384813    -0.00216879     0.00207940
     82      1      Na         -0.00195058    -0.00479611     0.00183166
     83      1      Na         -0.00083472     0.00417007    -0.00024200
     84      1      Na         -0.00340105     0.00329094    -0.00135832
     85      1      Na          0.00357955     0.00347942    -0.00388401
     86      1      Na          0.00304078     0.00421029    -0.00341267
     87      1      Na          0.00030892    -0.00282481     0.00068677
     88      1      Na         -0.00164554    -0.00062773     0.00183200
     89      1      Na         -0.00410759     0.00434176     0.00353863
     90      1      Na          0.00253130     0.00274987     0.00281409
     91      1      Na         -0.00180619    -0.00080596     0.00426090
     92      1      Na         -0.00660578    -0.00195284    -0.00168837
     93      1      Na          0.00531333    -0.00059454     0.00022085
     94      1      Na          0.00201526     0.00084624     0.00180822
     95      1      Na          0.00341485    -0.00259355     0.00212282
     96      1      Na         -0.00372386    -0.00307813    -0.00017466
     97      1      Na         -0.00006539     0.00328301     0.00137460
     98      1      Na         -0.00372375     0.00025639     0.00133592
     99      1      Na          0.00065832     0.00219896    -0.00028093
    100      1      Na         -0.00010660     0.00029444    -0.00221634
    101      1      Na          0.00523273     0.00061698     0.00538682
    102      1      Na         -0.00432848    -0.00056837     0.00308371
    103      1      Na         -0.00309975     0.00414906     0.00338960
    104      1      Na          0.00628989     0.00418857     0.00001133
    105      1      Na         -0.00292307    -0.00237146    -0.00012980
    106      1      Na          0.00424883     0.00402708    -0.00132794
    107      1      Na         -0.00234163     0.00002477    -0.00013676
    108      1      Na          0.00224368    -0.00353874     0.00065627
    109      1      Na          0.00195003    -0.00069703     0.00021505
    110      1      Na          0.00389453     0.00472351    -0.00560744
    111      1      Na         -0.00367873    -0.00262791     0.00430140
    112      1      Na          0.00030542     0.00167976    -0.00106616
    113      1      Na          0.00164326    -0.00171313     0.00213207
    114      1      Na         -0.00444200     0.00076448    -0.00263835
    115      1      Na          0.00317970     0.00550967     0.00187921
    116      1      Na         -0.00077965     0.00080326     0.00021896
    117      1      Na         -0.00002388     0.00321786     0.00366436
    118      1      Na          0.00103828    -0.00169268    -0.00264260
    119      1      Na          0.00062101     0.00095641     0.00419927
    120      1      Na          0.00038024     0.00109761    -0.00393073
    121      1      Na         -0.00458197     0.00492080     0.00269083
    122      1      Na          0.00113820     0.00154468    -0.00542990
    123      1      Na         -0.00109349     0.00198881     0.00177158
    124      1      Na          0.00485601     0.00286399    -0.00124938
    125      1      Na          0.00128484    -0.00297280    -0.00237438
    126      1      Na          0.00474408     0.00492609     0.00455858
    127      1      Na          0.00348566    -0.00034083     0.00488366
    128      1      Na          0.00393954     0.00142848    -0.00293147
 SUM OF ATOMIC FORCES           0.03843632     0.04040403     0.03575633     0.06624463

 Centre of mass motion (COM):                            x =        0.0000081598
                                                         y =        0.0000093077
                                                         z =        0.0000080044

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               48
 TIME [fs]                    =                                        24.000000
 CONSERVED QUANTITY [hartree] =                              -0.603734409156E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.89               272.19
 ENERGY DRIFT PER ATOM [K]    =          0.433161770068E+02   0.786899666780E+01
 POTENTIAL ENERGY[hartree]    =         -0.603756241753E+04  -0.603757215899E+04
 KINETIC ENERGY [hartree]     =          0.207648767757E+00   0.203924589279E+00
 TEMPERATURE [K]              =                     344.201              338.027
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4249
              Total number of matrix elements:                            344169
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5378
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4057
              Percentage non-zero blocks:                                  49.14
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5145
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395286955        0.0604713045
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553557914
  Total charge density g-space grids:           0.0553557914

     1 Broy./Diag. 0.10E+00    4.7     0.02060500     -6037.5546866210 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395285211        0.0604714789
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553559658
  Total charge density g-space grids:           0.0553559658

     2 Broy./Diag. 0.10E+00    6.8     0.00019383     -6037.5499014070  4.79E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395275477        0.0604724523
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553569391
  Total charge density g-space grids:           0.0553569391

     3 Broy./Diag. 0.10E+00    7.7     0.00100143     -6037.5526090408 -2.71E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395271774        0.0604728226
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553573095
  Total charge density g-space grids:           0.0553573095

     4 Broy./Diag. 0.10E+00    8.1     0.00028356     -6037.5550796678 -2.47E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395267537        0.0604732463
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553577332
  Total charge density g-space grids:           0.0553577332

     5 Broy./Diag. 0.10E+00    8.7     0.00037565     -6037.5571038807 -2.02E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395268032        0.0604731968
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553576837
  Total charge density g-space grids:           0.0553576837

     6 Broy./Diag. 0.10E+00    9.5     0.00011019     -6037.5581486150 -1.04E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270336        0.0604729664
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574533
  Total charge density g-space grids:           0.0553574533

     7 Broy./Diag. 0.10E+00   10.4     0.00037694     -6037.5585862031 -4.38E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270349        0.0604729651
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574520
  Total charge density g-space grids:           0.0553574520

     8 Broy./Diag. 0.10E+00   11.5     0.00002586     -6037.5596122824 -1.03E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270260        0.0604729740
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574609
  Total charge density g-space grids:           0.0553574609

     9 Broy./Diag. 0.10E+00   12.8     0.00010279     -6037.5598047922 -1.93E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270195        0.0604729805
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574674
  Total charge density g-space grids:           0.0553574674

    10 Broy./Diag. 0.10E+00   14.2     0.00002055     -6037.5600002312 -1.95E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270102        0.0604729898
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574767
  Total charge density g-space grids:           0.0553574767

    11 Broy./Diag. 0.10E+00   14.2     0.00002948     -6037.5600179245 -1.77E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270075        0.0604729925
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574793
  Total charge density g-space grids:           0.0553574793

    12 Broy./Diag. 0.10E+00   14.2     0.00001576     -6037.5599998016  1.81E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270064        0.0604729936
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574805
  Total charge density g-space grids:           0.0553574805

    13 Broy./Diag. 0.10E+00   14.2     0.00001181     -6037.5599558983  4.39E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270086        0.0604729914
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574783
  Total charge density g-space grids:           0.0553574783

    14 Broy./Diag. 0.10E+00   14.2     0.00000505     -6037.5599329159  2.30E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270121        0.0604729879
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574747
  Total charge density g-space grids:           0.0553574747

    15 Broy./Diag. 0.10E+00   14.2     0.00000838     -6037.5599232039  9.71E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270118        0.0604729882
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574750
  Total charge density g-space grids:           0.0553574750

    16 Broy./Diag. 0.10E+00   14.2     0.00000099     -6037.5599087786  1.44E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270103        0.0604729897
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574766
  Total charge density g-space grids:           0.0553574766

    17 Broy./Diag. 0.10E+00   14.2     0.00000412     -6037.5599060318  2.75E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270101        0.0604729899
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574768
  Total charge density g-space grids:           0.0553574768

    18 Broy./Diag. 0.10E+00   14.2     0.00000065     -6037.5599004746  5.56E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270099        0.0604729901
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574770
  Total charge density g-space grids:           0.0553574770

    19 Broy./Diag. 0.10E+00   14.1     0.00000096     -6037.5598982668  2.21E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270100        0.0604729900
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574769
  Total charge density g-space grids:           0.0553574769

    20 Broy./Diag. 0.10E+00   14.2     0.00000060     -6037.5598961010  2.17E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270102        0.0604729898
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574767
  Total charge density g-space grids:           0.0553574767

    21 Broy./Diag. 0.10E+00   14.2     0.00000045     -6037.5598948741  1.23E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270102        0.0604729898
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574767
  Total charge density g-space grids:           0.0553574767

    22 Broy./Diag. 0.10E+00   14.2     0.00000019     -6037.5598946148  2.59E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270102        0.0604729898
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574767
  Total charge density g-space grids:           0.0553574767

    23 Broy./Diag. 0.10E+00   14.2     0.00000037     -6037.5598956407 -1.03E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270102        0.0604729898
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574767
  Total charge density g-space grids:           0.0553574767

    24 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5598961510 -5.10E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9395270102        0.0604729898
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574767
  Total charge density g-space grids:           0.0553574767

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.85487966682422
  Hartree energy:                                            3418.70900231758014
  Exchange-correlation energy:                               -901.47486855243073
  Electronic entropic energy:                                  -0.01816469675102
  Fermi energy:                                                 0.04168765970871

  Total energy:                                             -6037.55989615100498

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.008686                             -0.008686
       2     Na       1          8.990848                              0.009152
       3     Na       1          9.001647                             -0.001647
       4     Na       1          8.993555                              0.006445
       5     Na       1          8.990500                              0.009500
       6     Na       1          8.987765                              0.012235
       7     Na       1          8.984121                              0.015879
       8     Na       1          8.985925                              0.014075
       9     Na       1          8.997995                              0.002005
      10     Na       1          8.983368                              0.016632
      11     Na       1          8.990251                              0.009749
      12     Na       1          9.006525                             -0.006525
      13     Na       1          9.001541                             -0.001541
      14     Na       1          9.012708                             -0.012708
      15     Na       1          8.990297                              0.009703
      16     Na       1          8.979736                              0.020264
      17     Na       1          9.006249                             -0.006249
      18     Na       1          9.000906                             -0.000906
      19     Na       1          9.025385                             -0.025385
      20     Na       1          9.011913                             -0.011913
      21     Na       1          8.973735                              0.026265
      22     Na       1          9.003023                             -0.003023
      23     Na       1          8.987133                              0.012867
      24     Na       1          8.962675                              0.037325
      25     Na       1          9.010540                             -0.010540
      26     Na       1          8.978834                              0.021166
      27     Na       1          9.010708                             -0.010708
      28     Na       1          8.993520                              0.006480
      29     Na       1          9.014750                             -0.014750
      30     Na       1          8.979354                              0.020646
      31     Na       1          9.004188                             -0.004188
      32     Na       1          8.996836                              0.003164
      33     Na       1          8.995155                              0.004845
      34     Na       1          8.997474                              0.002526
      35     Na       1          9.011429                             -0.011429
      36     Na       1          9.005840                             -0.005840
      37     Na       1          9.027179                             -0.027179
      38     Na       1          9.006492                             -0.006492
      39     Na       1          9.024564                             -0.024564
      40     Na       1          8.988768                              0.011232
      41     Na       1          9.015738                             -0.015738
      42     Na       1          9.001920                             -0.001920
      43     Na       1          9.010115                             -0.010115
      44     Na       1          8.998512                              0.001488
      45     Na       1          8.992351                              0.007649
      46     Na       1          8.997388                              0.002612
      47     Na       1          9.000866                             -0.000866
      48     Na       1          9.012931                             -0.012931
      49     Na       1          9.014342                             -0.014342
      50     Na       1          9.004410                             -0.004410
      51     Na       1          9.002360                             -0.002360
      52     Na       1          9.001674                             -0.001674
      53     Na       1          8.991713                              0.008287
      54     Na       1          9.016665                             -0.016665
      55     Na       1          8.996652                              0.003348
      56     Na       1          9.005651                             -0.005651
      57     Na       1          9.019168                             -0.019168
      58     Na       1          8.982467                              0.017533
      59     Na       1          9.011145                             -0.011145
      60     Na       1          8.999808                              0.000192
      61     Na       1          8.995249                              0.004751
      62     Na       1          8.997040                              0.002960
      63     Na       1          9.009135                             -0.009135
      64     Na       1          9.004449                             -0.004449
      65     Na       1          9.001405                             -0.001405
      66     Na       1          8.996997                              0.003003
      67     Na       1          8.996820                              0.003180
      68     Na       1          8.986772                              0.013228
      69     Na       1          9.000467                             -0.000467
      70     Na       1          8.972594                              0.027406
      71     Na       1          8.990250                              0.009750
      72     Na       1          9.017737                             -0.017737
      73     Na       1          9.004698                             -0.004698
      74     Na       1          9.000551                             -0.000551
      75     Na       1          9.009370                             -0.009370
      76     Na       1          8.982382                              0.017618
      77     Na       1          9.007995                             -0.007995
      78     Na       1          8.989468                              0.010532
      79     Na       1          9.007616                             -0.007616
      80     Na       1          9.011724                             -0.011724
      81     Na       1          8.979281                              0.020719
      82     Na       1          8.996640                              0.003360
      83     Na       1          8.997343                              0.002657
      84     Na       1          9.007971                             -0.007971
      85     Na       1          9.000514                             -0.000514
      86     Na       1          8.999593                              0.000407
      87     Na       1          8.984418                              0.015582
      88     Na       1          9.001300                             -0.001300
      89     Na       1          9.002428                             -0.002428
      90     Na       1          8.985999                              0.014001
      91     Na       1          9.010515                             -0.010515
      92     Na       1          9.006678                             -0.006678
      93     Na       1          8.973110                              0.026890
      94     Na       1          8.992826                              0.007174
      95     Na       1          9.002745                             -0.002745
      96     Na       1          9.004963                             -0.004963
      97     Na       1          8.991883                              0.008117
      98     Na       1          9.025906                             -0.025906
      99     Na       1          8.993459                              0.006541
     100     Na       1          9.016453                             -0.016453
     101     Na       1          9.014275                             -0.014275
     102     Na       1          8.992045                              0.007955
     103     Na       1          8.991787                              0.008213
     104     Na       1          9.006638                             -0.006638
     105     Na       1          8.988885                              0.011115
     106     Na       1          8.988428                              0.011572
     107     Na       1          8.991608                              0.008392
     108     Na       1          9.009186                             -0.009186
     109     Na       1          9.015631                             -0.015631
     110     Na       1          9.016951                             -0.016951
     111     Na       1          9.005377                             -0.005377
     112     Na       1          9.011717                             -0.011717
     113     Na       1          9.005920                             -0.005920
     114     Na       1          8.967248                              0.032752
     115     Na       1          9.001234                             -0.001234
     116     Na       1          8.977448                              0.022552
     117     Na       1          9.013055                             -0.013055
     118     Na       1          8.985597                              0.014403
     119     Na       1          8.994961                              0.005039
     120     Na       1          9.009557                             -0.009557
     121     Na       1          9.007226                             -0.007226
     122     Na       1          9.004163                             -0.004163
     123     Na       1          9.020960                             -0.020960
     124     Na       1          9.011586                             -0.011586
     125     Na       1          9.014116                             -0.014116
     126     Na       1          9.000483                             -0.000483
     127     Na       1          9.007289                             -0.007289
     128     Na       1          8.991888                              0.008112
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.007                        -0.007
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.003                        -0.003
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.009                        -0.009
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.002                        -0.002
     14       Na     1       9.000          9.008                        -0.008
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.009                        -0.009
     18       Na     1       9.000          9.002                        -0.002
     19       Na     1       9.000          9.004                        -0.004
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.008                        -0.008
     23       Na     1       9.000          9.010                        -0.010
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          9.000                         0.000
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.006                        -0.006
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.007                        -0.007
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.005                        -0.005
     39       Na     1       9.000          9.000                        -0.000
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.001                        -0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.006                        -0.006
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.000                        -0.000
     57       Na     1       9.000          8.996                         0.004
     58       Na     1       9.000          9.006                        -0.006
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.998                         0.002
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.007                        -0.007
     69       Na     1       9.000          9.007                        -0.007
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          8.999                         0.001
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.002                        -0.002
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.008                        -0.008
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.009                        -0.009
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.006                        -0.006
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.000                        -0.000
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.008                        -0.008
     97       Na     1       9.000          9.000                         0.000
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.000                        -0.000
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.006                        -0.006
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.001                        -0.001
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.007                        -0.007
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.000                        -0.000
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.999                         0.001
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          8.999                         0.001
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.465
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9395270101        0.0604729899
  Core density on regular grids:             1151.9948844869       -0.0051155131
  Total charge density on r-space grids:        0.0553574767
  Total charge density g-space grids:           0.0553574767


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.559896109628426


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00258250     0.00124656     0.00341586
      2      1      Na          0.00305293     0.00460218    -0.00475416
      3      1      Na          0.00529041    -0.00217211     0.00243414
      4      1      Na         -0.00107304     0.00018832    -0.00112843
      5      1      Na          0.00327411    -0.00098974    -0.00273460
      6      1      Na          0.00070387    -0.00177892    -0.00033689
      7      1      Na         -0.00027809    -0.00236542    -0.00192230
      8      1      Na          0.00225173    -0.00460329    -0.00150963
      9      1      Na         -0.00378604    -0.00291407     0.00299313
     10      1      Na          0.00304101    -0.00113718    -0.00214548
     11      1      Na          0.00569934    -0.00560300    -0.00128753
     12      1      Na          0.00018617     0.00323882     0.00175618
     13      1      Na         -0.00021811     0.00506462    -0.00378198
     14      1      Na         -0.00075022     0.00114844    -0.00274934
     15      1      Na          0.00203592     0.00167645    -0.00051984
     16      1      Na          0.00030315     0.00186662    -0.00477176
     17      1      Na          0.00156973     0.00016694     0.00452709
     18      1      Na          0.00385092     0.00483666    -0.00615607
     19      1      Na          0.00290249    -0.00113810     0.00187245
     20      1      Na         -0.00218073    -0.00186268     0.00422661
     21      1      Na          0.00236075     0.00043752    -0.00175870
     22      1      Na         -0.00524802    -0.00045644     0.00434900
     23      1      Na         -0.00132159    -0.00143869    -0.00409655
     24      1      Na          0.00309171     0.00121899    -0.00257365
     25      1      Na          0.00356569    -0.00157139    -0.00195313
     26      1      Na         -0.00273650    -0.00458804     0.00003182
     27      1      Na          0.00370493     0.00148705     0.00390467
     28      1      Na         -0.00506922    -0.00151238    -0.00110726
     29      1      Na          0.00462391     0.00174554     0.00223315
     30      1      Na         -0.00262479    -0.00116226     0.00376114
     31      1      Na          0.00201677     0.00084036    -0.00234309
     32      1      Na         -0.00098315     0.00167627    -0.00419334
     33      1      Na         -0.00098355     0.00309736     0.00276043
     34      1      Na         -0.00379820     0.00210522    -0.00117078
     35      1      Na          0.00315869    -0.00083737    -0.00160060
     36      1      Na         -0.00303943     0.00448736    -0.00193098
     37      1      Na          0.00569021    -0.00283383     0.00611453
     38      1      Na         -0.00519685     0.00301437     0.00354235
     39      1      Na         -0.00159184     0.00206446    -0.00034659
     40      1      Na          0.00171150     0.00023727    -0.00267881
     41      1      Na         -0.00278106    -0.00274592     0.00330459
     42      1      Na         -0.00470072     0.00404309    -0.00323223
     43      1      Na         -0.00349050    -0.00511349     0.00543578
     44      1      Na         -0.00395167    -0.00281787     0.00042283
     45      1      Na          0.00492006     0.00376201     0.00140295
     46      1      Na          0.00314942    -0.00489966     0.00269790
     47      1      Na          0.00177086    -0.00373136     0.00019670
     48      1      Na          0.00361688    -0.00146124    -0.00100866
     49      1      Na          0.00242805     0.00210480     0.00542009
     50      1      Na          0.00106321     0.00592269    -0.00438895
     51      1      Na          0.00161892    -0.00052319    -0.00000910
     52      1      Na          0.00403105     0.00362936     0.00290884
     53      1      Na          0.00324739    -0.00229736    -0.00351853
     54      1      Na         -0.00114262    -0.00149112    -0.00293441
     55      1      Na          0.00251443     0.00247956     0.00448252
     56      1      Na          0.00147350     0.00174431    -0.00109038
     57      1      Na          0.00263576     0.00158532    -0.00270109
     58      1      Na          0.00244483     0.00547729     0.00015662
     59      1      Na         -0.00241256    -0.00016466     0.00062774
     60      1      Na         -0.00495504     0.00552836     0.00451125
     61      1      Na         -0.00417954     0.00004437     0.00601733
     62      1      Na          0.00371415     0.00381557    -0.00216772
     63      1      Na          0.00108120    -0.00240840     0.00375595
     64      1      Na         -0.00334640     0.00005312    -0.00125927
     65      1      Na          0.00187523    -0.00228837     0.00005516
     66      1      Na         -0.00145724     0.00032163     0.00099214
     67      1      Na          0.00017064     0.00027515     0.00311535
     68      1      Na          0.00252640     0.00007591    -0.00378182
     69      1      Na          0.00392048    -0.00348780    -0.00297257
     70      1      Na         -0.00331492    -0.00497751    -0.00376974
     71      1      Na         -0.00003130    -0.00247519    -0.00514712
     72      1      Na          0.00114984     0.00110835     0.00559133
     73      1      Na          0.00271630    -0.00478224     0.00182802
     74      1      Na         -0.00258723    -0.00197190     0.00092996
     75      1      Na          0.00201134    -0.00278069    -0.00478362
     76      1      Na         -0.00011791    -0.00261218     0.00477791
     77      1      Na          0.00224253     0.00041118     0.00197148
     78      1      Na         -0.00279101    -0.00166621     0.00084315
     79      1      Na         -0.00478098     0.00301552    -0.00457331
     80      1      Na         -0.00284421    -0.00055551    -0.00368310
     81      1      Na         -0.00346065    -0.00188651     0.00085241
     82      1      Na         -0.00212213    -0.00494248     0.00235101
     83      1      Na         -0.00082774     0.00528708    -0.00083482
     84      1      Na         -0.00311853     0.00290176    -0.00171428
     85      1      Na          0.00396872     0.00371292    -0.00356012
     86      1      Na          0.00327806     0.00402879    -0.00377803
     87      1      Na          0.00013557    -0.00340279     0.00050769
     88      1      Na         -0.00206043    -0.00023545     0.00155058
     89      1      Na         -0.00490672     0.00388102     0.00401744
     90      1      Na          0.00274037     0.00244661     0.00299612
     91      1      Na         -0.00134877    -0.00105127     0.00454036
     92      1      Na         -0.00667607    -0.00241641    -0.00237087
     93      1      Na          0.00538393    -0.00106689     0.00031259
     94      1      Na          0.00222766     0.00004759     0.00269889
     95      1      Na          0.00387457    -0.00275274     0.00157519
     96      1      Na         -0.00392772    -0.00327056    -0.00001944
     97      1      Na         -0.00042039     0.00307140     0.00196766
     98      1      Na         -0.00390559    -0.00004521     0.00069433
     99      1      Na          0.00054563     0.00190993    -0.00039429
    100      1      Na         -0.00027336     0.00069912    -0.00240414
    101      1      Na          0.00575115     0.00102937     0.00569657
    102      1      Na          0.00529551    -0.00017203     0.00327882
    103      1      Na         -0.00327579     0.00466161     0.00364752
    104      1      Na          0.00608850     0.00435071    -0.00017880
    105      1      Na         -0.00388860    -0.00274173    -0.00037120
    106      1      Na         -0.00509514     0.00385349    -0.00195508
    107      1      Na         -0.00275067     0.00076131    -0.00064552
    108      1      Na          0.00289179    -0.00404077     0.00087499
    109      1      Na          0.00188368    -0.00085088    -0.00015812
    110      1      Na          0.00342640     0.00486421     0.00462111
    111      1      Na         -0.00420792    -0.00224155     0.00447350
    112      1      Na         -0.00012695     0.00122662    -0.00142512
    113      1      Na          0.00275593    -0.00150834     0.00228641
    114      1      Na         -0.00465700     0.00097865    -0.00304075
    115      1      Na          0.00402668     0.00518798     0.00260371
    116      1      Na         -0.00111491     0.00065542     0.00075131
    117      1      Na         -0.00021941     0.00359106     0.00386630
    118      1      Na          0.00075141    -0.00203288    -0.00279925
    119      1      Na          0.00046659     0.00065371     0.00489510
    120      1      Na         -0.00012278     0.00140806    -0.00414095
    121      1      Na         -0.00478028     0.00513355     0.00242027
    122      1      Na          0.00096231     0.00195009    -0.00564471
    123      1      Na         -0.00129983     0.00144294     0.00201659
    124      1      Na          0.00460675     0.00208413    -0.00090012
    125      1      Na          0.00164688    -0.00307501    -0.00210738
    126      1      Na          0.00420978     0.00507986     0.00404623
    127      1      Na          0.00286958     0.00021674     0.00531689
    128      1      Na          0.00374738     0.00160195    -0.00307703
 SUM OF ATOMIC FORCES           0.03700906     0.03861233     0.03213463     0.06239565

 Centre of mass motion (COM):                            x =        0.0000083389
                                                         y =        0.0000094985
                                                         z =        0.0000081684

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               49
 TIME [fs]                    =                                        24.500000
 CONSERVED QUANTITY [hartree] =                              -0.603734214416E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.59               272.83
 ENERGY DRIFT PER ATOM [K]    =          0.481203711272E+02   0.869045328942E+01
 POTENTIAL ENERGY[hartree]    =         -0.603755989611E+04  -0.603757190873E+04
 KINETIC ENERGY [hartree]     =          0.208829060932E+00   0.204024680538E+00
 TEMPERATURE [K]              =                     346.157              338.193
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4253
              Total number of matrix elements:                            344493
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5383
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4061
              Percentage non-zero blocks:                                  49.19
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5150
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393696993        0.0606303007
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555100044
  Total charge density g-space grids:           0.0555100044

     1 Broy./Diag. 0.10E+00    4.7     0.02086686     -6037.5513062056 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393694639        0.0606305361
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555102398
  Total charge density g-space grids:           0.0555102398

     2 Broy./Diag. 0.10E+00    6.8     0.00027079     -6037.5565566241 -5.25E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393681745        0.0606318255
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555115292
  Total charge density g-space grids:           0.0555115292

     3 Broy./Diag. 0.10E+00    7.7     0.00134522     -6037.5552330053  1.32E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393676635        0.0606323365
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555120402
  Total charge density g-space grids:           0.0555120402

     4 Broy./Diag. 0.10E+00    8.1     0.00034975     -6037.5545107308  7.22E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393671461        0.0606328539
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555125576
  Total charge density g-space grids:           0.0555125576

     5 Broy./Diag. 0.10E+00    8.7     0.00040072     -6037.5543530867  1.58E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393671826        0.0606328174
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555125211
  Total charge density g-space grids:           0.0555125211

     6 Broy./Diag. 0.10E+00    9.5     0.00010506     -6037.5547403107 -3.87E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673630        0.0606326370
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123406
  Total charge density g-space grids:           0.0555123406

     7 Broy./Diag. 0.10E+00   10.4     0.00033182     -6037.5557758870 -1.04E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673725        0.0606326275
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123312
  Total charge density g-space grids:           0.0555123312

     8 Broy./Diag. 0.10E+00   11.5     0.00002454     -6037.5565496904 -7.74E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673944        0.0606326056
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123093
  Total charge density g-space grids:           0.0555123093

     9 Broy./Diag. 0.10E+00   12.8     0.00008585     -6037.5566676456 -1.18E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673900        0.0606326100
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123137
  Total charge density g-space grids:           0.0555123137

    10 Broy./Diag. 0.10E+00   14.2     0.00001879     -6037.5567917772 -1.24E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673825        0.0606326175
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123212
  Total charge density g-space grids:           0.0555123212

    11 Broy./Diag. 0.10E+00   14.2     0.00002603     -6037.5567795915  1.22E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673749        0.0606326251
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123287
  Total charge density g-space grids:           0.0555123287

    12 Broy./Diag. 0.10E+00   14.2     0.00001593     -6037.5567608065  1.88E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673702        0.0606326298
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123335
  Total charge density g-space grids:           0.0555123335

    13 Broy./Diag. 0.10E+00   14.2     0.00001152     -6037.5567246341  3.62E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673726        0.0606326274
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123310
  Total charge density g-space grids:           0.0555123310

    14 Broy./Diag. 0.10E+00   14.2     0.00000478     -6037.5567074411  1.72E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673773        0.0606326227
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123264
  Total charge density g-space grids:           0.0555123264

    15 Broy./Diag. 0.10E+00   14.2     0.00000842     -6037.5567041456  3.30E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673770        0.0606326230
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123266
  Total charge density g-space grids:           0.0555123266

    16 Broy./Diag. 0.10E+00   14.2     0.00000091     -6037.5566862684  1.79E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673755        0.0606326245
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123282
  Total charge density g-space grids:           0.0555123282

    17 Broy./Diag. 0.10E+00   14.2     0.00000332     -6037.5566748871  1.14E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673753        0.0606326247
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123284
  Total charge density g-space grids:           0.0555123284

    18 Broy./Diag. 0.10E+00   14.2     0.00000066     -6037.5566668866  8.00E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673750        0.0606326250
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123287
  Total charge density g-space grids:           0.0555123287

    19 Broy./Diag. 0.10E+00   14.1     0.00000126     -6037.5566648067  2.08E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673750        0.0606326250
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123286
  Total charge density g-space grids:           0.0555123286

    20 Broy./Diag. 0.10E+00   14.2     0.00000065     -6037.5566638595  9.47E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673751        0.0606326249
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123286
  Total charge density g-space grids:           0.0555123286

    21 Broy./Diag. 0.10E+00   14.2     0.00000042     -6037.5566639558 -9.63E-08

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673752        0.0606326248
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123285
  Total charge density g-space grids:           0.0555123285

    22 Broy./Diag. 0.10E+00   14.2     0.00000018     -6037.5566642475 -2.92E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673753        0.0606326247
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123284
  Total charge density g-space grids:           0.0555123284

    23 Broy./Diag. 0.10E+00   14.2     0.00000023     -6037.5566651339 -8.86E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673753        0.0606326247
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123284
  Total charge density g-space grids:           0.0555123284

    24 Broy./Diag. 0.10E+00   14.2     0.00000004     -6037.5566655784 -4.45E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9393673753        0.0606326247
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123284
  Total charge density g-space grids:           0.0555123284

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.86364646352558
  Hartree energy:                                            3418.70497970087990
  Exchange-correlation energy:                               -901.47644412708246
  Electronic entropic energy:                                  -0.01810273008868
  Fermi energy:                                                 0.04166459070549

  Total energy:                                             -6037.55666557842414

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.008070                             -0.008070
       2     Na       1          8.991181                              0.008819
       3     Na       1          9.001689                             -0.001689
       4     Na       1          8.993399                              0.006601
       5     Na       1          8.991530                              0.008470
       6     Na       1          8.987922                              0.012078
       7     Na       1          8.987131                              0.012869
       8     Na       1          8.984789                              0.015211
       9     Na       1          8.998107                              0.001893
      10     Na       1          8.983545                              0.016455
      11     Na       1          8.989937                              0.010063
      12     Na       1          9.006041                             -0.006041
      13     Na       1          9.001240                             -0.001240
      14     Na       1          9.012244                             -0.012244
      15     Na       1          8.990436                              0.009564
      16     Na       1          8.979723                              0.020277
      17     Na       1          9.005813                             -0.005813
      18     Na       1          9.001283                             -0.001283
      19     Na       1          9.024806                             -0.024806
      20     Na       1          9.013209                             -0.013209
      21     Na       1          8.975949                              0.024051
      22     Na       1          9.003740                             -0.003740
      23     Na       1          8.986708                              0.013292
      24     Na       1          8.960654                              0.039346
      25     Na       1          9.013465                             -0.013465
      26     Na       1          8.979331                              0.020669
      27     Na       1          9.010972                             -0.010972
      28     Na       1          8.994221                              0.005779
      29     Na       1          9.002110                             -0.002110
      30     Na       1          8.976575                              0.023425
      31     Na       1          9.000826                             -0.000826
      32     Na       1          8.997498                              0.002502
      33     Na       1          8.994057                              0.005943
      34     Na       1          8.995520                              0.004480
      35     Na       1          9.011668                             -0.011668
      36     Na       1          9.005993                             -0.005993
      37     Na       1          9.027775                             -0.027775
      38     Na       1          9.006359                             -0.006359
      39     Na       1          9.024996                             -0.024996
      40     Na       1          8.990496                              0.009504
      41     Na       1          9.016701                             -0.016701
      42     Na       1          9.000067                             -0.000067
      43     Na       1          9.010704                             -0.010704
      44     Na       1          8.998676                              0.001324
      45     Na       1          8.992300                              0.007700
      46     Na       1          8.996337                              0.003663
      47     Na       1          9.001334                             -0.001334
      48     Na       1          9.002729                             -0.002729
      49     Na       1          9.012705                             -0.012705
      50     Na       1          9.011091                             -0.011091
      51     Na       1          9.002558                             -0.002558
      52     Na       1          9.001612                             -0.001612
      53     Na       1          8.991432                              0.008568
      54     Na       1          9.016518                             -0.016518
      55     Na       1          8.998079                              0.001921
      56     Na       1          9.014377                             -0.014377
      57     Na       1          9.009091                             -0.009091
      58     Na       1          8.983810                              0.016190
      59     Na       1          9.013019                             -0.013019
      60     Na       1          8.999359                              0.000641
      61     Na       1          8.995582                              0.004418
      62     Na       1          8.997319                              0.002681
      63     Na       1          9.011396                             -0.011396
      64     Na       1          9.005504                             -0.005504
      65     Na       1          9.006208                             -0.006208
      66     Na       1          8.998413                              0.001587
      67     Na       1          8.996454                              0.003546
      68     Na       1          8.986827                              0.013173
      69     Na       1          8.999528                              0.000472
      70     Na       1          8.972766                              0.027234
      71     Na       1          8.990741                              0.009259
      72     Na       1          9.017572                             -0.017572
      73     Na       1          9.010405                             -0.010405
      74     Na       1          8.992121                              0.007879
      75     Na       1          9.009874                             -0.009874
      76     Na       1          8.982375                              0.017625
      77     Na       1          9.008672                             -0.008672
      78     Na       1          8.989314                              0.010686
      79     Na       1          9.008755                             -0.008755
      80     Na       1          9.012595                             -0.012595
      81     Na       1          8.974085                              0.025915
      82     Na       1          9.000457                             -0.000457
      83     Na       1          8.999645                              0.000355
      84     Na       1          9.008043                             -0.008043
      85     Na       1          9.000113                             -0.000113
      86     Na       1          9.001386                             -0.001386
      87     Na       1          8.986242                              0.013758
      88     Na       1          9.012609                             -0.012609
      89     Na       1          8.991330                              0.008670
      90     Na       1          8.986272                              0.013728
      91     Na       1          9.010259                             -0.010259
      92     Na       1          9.007526                             -0.007526
      93     Na       1          8.973061                              0.026939
      94     Na       1          8.994301                              0.005699
      95     Na       1          8.998084                              0.001916
      96     Na       1          9.011350                             -0.011350
      97     Na       1          8.991521                              0.008479
      98     Na       1          9.025475                             -0.025475
      99     Na       1          8.993523                              0.006477
     100     Na       1          9.015621                             -0.015621
     101     Na       1          9.013502                             -0.013502
     102     Na       1          8.996164                              0.003836
     103     Na       1          8.995611                              0.004389
     104     Na       1          9.005330                             -0.005330
     105     Na       1          8.990487                              0.009513
     106     Na       1          8.987919                              0.012081
     107     Na       1          8.992030                              0.007970
     108     Na       1          9.009983                             -0.009983
     109     Na       1          9.015518                             -0.015518
     110     Na       1          9.017806                             -0.017806
     111     Na       1          9.000630                             -0.000630
     112     Na       1          9.011714                             -0.011714
     113     Na       1          9.004399                             -0.004399
     114     Na       1          8.971974                              0.028026
     115     Na       1          9.000439                             -0.000439
     116     Na       1          8.978429                              0.021571
     117     Na       1          9.012562                             -0.012562
     118     Na       1          8.993053                              0.006947
     119     Na       1          8.999067                              0.000933
     120     Na       1          9.011602                             -0.011602
     121     Na       1          9.004672                             -0.004672
     122     Na       1          9.003929                             -0.003929
     123     Na       1          9.016988                             -0.016988
     124     Na       1          9.013055                             -0.013055
     125     Na       1          9.012709                             -0.012709
     126     Na       1          9.007679                             -0.007679
     127     Na       1          8.983172                              0.016828
     128     Na       1          8.992746                              0.007254
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.007                        -0.007
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.002                        -0.002
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.009                        -0.009
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.998                         0.002
     12       Na     1       9.000          9.000                        -0.000
     13       Na     1       9.000          9.002                        -0.002
     14       Na     1       9.000          9.008                        -0.008
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.009                        -0.009
     18       Na     1       9.000          9.002                        -0.002
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.008                        -0.008
     23       Na     1       9.000          9.010                        -0.010
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.005                        -0.005
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.006                        -0.006
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.005                        -0.005
     39       Na     1       9.000          9.000                        -0.000
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.000                        -0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.006                        -0.006
     55       Na     1       9.000          9.005                        -0.005
     56       Na     1       9.000          9.000                        -0.000
     57       Na     1       9.000          8.996                         0.004
     58       Na     1       9.000          9.006                        -0.006
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.004                        -0.004
     62       Na     1       9.000          8.998                         0.002
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.007                        -0.007
     69       Na     1       9.000          9.007                        -0.007
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                        -0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.009                        -0.009
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.006                        -0.006
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.004                        -0.004
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.004                        -0.004
     96       Na     1       9.000          9.008                        -0.008
     97       Na     1       9.000          8.999                         0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          9.000                        -0.000
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.006                        -0.006
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.001                        -0.001
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.007                        -0.007
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.998                         0.002
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.000                        -0.000
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          8.999                         0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                         0.000
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                        -0.000
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          8.998                         0.002
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.465
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9393673752        0.0606326248
  Core density on regular grids:             1151.9948797037       -0.0051202963
  Total charge density on r-space grids:        0.0555123285
  Total charge density g-space grids:           0.0555123285


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.556665890592740


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00312281     0.00161160     0.00364851
      2      1      Na          0.00279845     0.00476788    -0.00449348
      3      1      Na          0.00548413    -0.00193855     0.00284786
      4      1      Na         -0.00179632     0.00069929    -0.00143515
      5      1      Na          0.00252299    -0.00063969    -0.00297095
      6      1      Na          0.00045869    -0.00143575    -0.00090140
      7      1      Na         -0.00057076    -0.00198192    -0.00207173
      8      1      Na          0.00283422    -0.00416708    -0.00116402
      9      1      Na         -0.00339504    -0.00327608     0.00227443
     10      1      Na          0.00326633    -0.00189325    -0.00185441
     11      1      Na          0.00584906     0.00439172    -0.00101326
     12      1      Na         -0.00015832     0.00337668     0.00131745
     13      1      Na         -0.00041138     0.00479703    -0.00325551
     14      1      Na         -0.00044990     0.00133652    -0.00307431
     15      1      Na          0.00225082     0.00107361    -0.00068452
     16      1      Na         -0.00036670     0.00158017    -0.00490929
     17      1      Na          0.00171012     0.00064532     0.00412604
     18      1      Na          0.00416104     0.00458040    -0.00632582
     19      1      Na          0.00265770    -0.00128570     0.00206182
     20      1      Na         -0.00190750    -0.00213455     0.00406523
     21      1      Na          0.00216932     0.00024660    -0.00248295
     22      1      Na         -0.00481742    -0.00063441     0.00447286
     23      1      Na         -0.00186055    -0.00161384    -0.00388642
     24      1      Na          0.00458659     0.00125310    -0.00321939
     25      1      Na          0.00392282    -0.00069329    -0.00164097
     26      1      Na         -0.00332726    -0.00507813    -0.00051552
     27      1      Na          0.00352938     0.00207661     0.00370084
     28      1      Na         -0.00528744    -0.00174714    -0.00126714
     29      1      Na          0.00579421     0.00163089     0.00148015
     30      1      Na         -0.00166480    -0.00174454     0.00378400
     31      1      Na          0.00220559     0.00029749    -0.00273115
     32      1      Na         -0.00064282     0.00135272    -0.00454158
     33      1      Na         -0.00187835     0.00252898     0.00219673
     34      1      Na         -0.00410063     0.00288260    -0.00039953
     35      1      Na          0.00248650    -0.00116068    -0.00133937
     36      1      Na         -0.00259077     0.00489075    -0.00209076
     37      1      Na         -0.00407099    -0.00221584     0.00638276
     38      1      Na         -0.00488527     0.00237434     0.00327470
     39      1      Na         -0.00182651     0.00225646    -0.00056908
     40      1      Na          0.00224481     0.00010922    -0.00292709
     41      1      Na         -0.00295112    -0.00293881     0.00391418
     42      1      Na         -0.00447120     0.00450079    -0.00298589
     43      1      Na         -0.00326192    -0.00482059     0.00562645
     44      1      Na         -0.00408929    -0.00259261     0.00021418
     45      1      Na          0.00568620     0.00450539     0.00119300
     46      1      Na          0.00330513    -0.00477207     0.00308788
     47      1      Na          0.00155609    -0.00383490     0.00097643
     48      1      Na          0.00300116    -0.00199901    -0.00158484
     49      1      Na          0.00305445     0.00236491     0.00565464
     50      1      Na          0.00080977     0.00619168    -0.00461153
     51      1      Na          0.00138199    -0.00067141    -0.00020494
     52      1      Na          0.00347076     0.00401909     0.00232079
     53      1      Na          0.00301639    -0.00310056    -0.00408356
     54      1      Na         -0.00134961    -0.00167138    -0.00306937
     55      1      Na          0.00317529     0.00256776    -0.00491468
     56      1      Na          0.00180928     0.00206175    -0.00089196
     57      1      Na          0.00190294     0.00172549    -0.00249901
     58      1      Na          0.00179683     0.00550003    -0.00037352
     59      1      Na         -0.00260678    -0.00034540     0.00009104
     60      1      Na         -0.00517329     0.00575633     0.00478367
     61      1      Na         -0.00389121    -0.00030874     0.00543137
     62      1      Na          0.00356834     0.00420999    -0.00233350
     63      1      Na          0.00126303    -0.00255460     0.00395854
     64      1      Na         -0.00429258     0.00083728    -0.00158975
     65      1      Na          0.00243062    -0.00281939     0.00046320
     66      1      Na         -0.00160268     0.00067645     0.00053552
     67      1      Na          0.00050090    -0.00003715     0.00263699
     68      1      Na          0.00211371    -0.00022665    -0.00442079
     69      1      Na          0.00367606    -0.00362586    -0.00314116
     70      1      Na         -0.00366439    -0.00507041    -0.00272375
     71      1      Na         -0.00035815    -0.00291844     0.00380963
     72      1      Na          0.00099788     0.00148770    -0.00396420
     73      1      Na          0.00236690    -0.00403429     0.00148586
     74      1      Na         -0.00199718    -0.00234545     0.00160031
     75      1      Na          0.00132646    -0.00248001    -0.00458580
     76      1      Na          0.00027509    -0.00193350     0.00490051
     77      1      Na          0.00257684     0.00098567     0.00133586
     78      1      Na         -0.00254521    -0.00184872     0.00136436
     79      1      Na         -0.00498368     0.00326674    -0.00408999
     80      1      Na         -0.00307731    -0.00127100    -0.00340020
     81      1      Na         -0.00302039    -0.00260199     0.00011571
     82      1      Na         -0.00137196     0.00512446     0.00287622
     83      1      Na         -0.00064668    -0.00361043    -0.00106524
     84      1      Na         -0.00280286     0.00243971    -0.00205956
     85      1      Na          0.00451026     0.00392577    -0.00325706
     86      1      Na          0.00352787     0.00371930    -0.00424977
     87      1      Na         -0.00000364    -0.00408307     0.00035379
     88      1      Na         -0.00249139     0.00029455     0.00111029
     89      1      Na          0.00503696     0.00326098     0.00522141
     90      1      Na          0.00291370     0.00219257     0.00319096
     91      1      Na         -0.00111581    -0.00124251     0.00491067
     92      1      Na         -0.00687920    -0.00254686    -0.00253174
     93      1      Na          0.00556537    -0.00124065     0.00102329
     94      1      Na          0.00247076    -0.00024537     0.00314926
     95      1      Na          0.00450025    -0.00335277     0.00053361
     96      1      Na         -0.00397285    -0.00343735     0.00017125
     97      1      Na         -0.00073073     0.00291352     0.00253058
     98      1      Na         -0.00411196    -0.00034548     0.00108947
     99      1      Na          0.00036781     0.00164491    -0.00054721
    100      1      Na         -0.00044608     0.00107877    -0.00258307
    101      1      Na         -0.00418905     0.00142798     0.00585614
    102      1      Na          0.00495494     0.00014820     0.00319754
    103      1      Na         -0.00349676    -0.00545550     0.00391369
    104      1      Na          0.00592210     0.00448121    -0.00026349
    105      1      Na         -0.00495071    -0.00321799    -0.00058976
    106      1      Na         -0.00434663     0.00348429    -0.00245926
    107      1      Na         -0.00315179     0.00156849    -0.00120601
    108      1      Na          0.00359166    -0.00456070     0.00108775
    109      1      Na          0.00170525    -0.00099053    -0.00047434
    110      1      Na          0.00297017     0.00495559     0.00410011
    111      1      Na          0.00545624    -0.00135308     0.00478123
    112      1      Na         -0.00062861     0.00069617    -0.00173960
    113      1      Na          0.00406818    -0.00178284     0.00260067
    114      1      Na          0.00501135     0.00097876    -0.00352174
    115      1      Na          0.00495491     0.00477775     0.00341140
    116      1      Na         -0.00143610     0.00048634     0.00128712
    117      1      Na         -0.00040457     0.00392205     0.00405386
    118      1      Na          0.00037791    -0.00132382    -0.00290202
    119      1      Na          0.00030197     0.00034500    -0.00400655
    120      1      Na         -0.00077029     0.00176692    -0.00436895
    121      1      Na         -0.00495783    -0.00516084     0.00205113
    122      1      Na          0.00080282     0.00241228     0.00387447
    123      1      Na         -0.00186123     0.00197963     0.00260218
    124      1      Na          0.00434447     0.00134105    -0.00055427
    125      1      Na          0.00203973    -0.00320449    -0.00180157
    126      1      Na          0.00362671     0.00513747     0.00360136
    127      1      Na          0.00323377     0.00083290    -0.00371206
    128      1      Na          0.00354421     0.00174078    -0.00326492
 SUM OF ATOMIC FORCES           0.04455997     0.02887682     0.00932142     0.05391058

 Centre of mass motion (COM):                            x =        0.0000084538
                                                         y =        0.0000095808
                                                         z =        0.0000082075

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               50
 TIME [fs]                    =                                        25.000000
 CONSERVED QUANTITY [hartree] =                              -0.603733952689E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.77               273.45
 ENERGY DRIFT PER ATOM [K]    =          0.545771540022E+02   0.960818730367E+01
 POTENTIAL ENERGY[hartree]    =         -0.603755666589E+04  -0.603757160387E+04
 KINETIC ENERGY [hartree]     =          0.206181575991E+00   0.204067818447E+00
 TEMPERATURE [K]              =                     341.769              338.265
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4254
              Total number of matrix elements:                            344574
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5384
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4062
              Percentage non-zero blocks:                                  49.20
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5151
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392287054        0.0607712946
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556499791
  Total charge density g-space grids:           0.0556499791

     1 Broy./Diag. 0.10E+00    4.7     0.02104430     -6037.5515164656 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392285617        0.0607714383
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556501228
  Total charge density g-space grids:           0.0556501228

     2 Broy./Diag. 0.10E+00    6.8     0.00017705     -6037.5381402601  1.34E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392277425        0.0607722575
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556509420
  Total charge density g-space grids:           0.0556509420

     3 Broy./Diag. 0.10E+00    7.7     0.00090743     -6037.5443745661 -6.23E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392274693        0.0607725307
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556512152
  Total charge density g-space grids:           0.0556512152

     4 Broy./Diag. 0.10E+00    8.1     0.00021227     -6037.5490649965 -4.69E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392271559        0.0607728441
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556515285
  Total charge density g-space grids:           0.0556515285

     5 Broy./Diag. 0.10E+00    8.7     0.00027798     -6037.5526363401 -3.57E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392271907        0.0607728093
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556514938
  Total charge density g-space grids:           0.0556514938

     6 Broy./Diag. 0.10E+00    9.5     0.00006100     -6037.5540200128 -1.38E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273863        0.0607726137
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556512981
  Total charge density g-space grids:           0.0556512981

     7 Broy./Diag. 0.10E+00   10.4     0.00027029     -6037.5538395766  1.80E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273830        0.0607726170
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513014
  Total charge density g-space grids:           0.0556513014

     8 Broy./Diag. 0.10E+00   11.5     0.00001795     -6037.5549257231 -1.09E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273539        0.0607726461
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513306
  Total charge density g-space grids:           0.0556513306

     9 Broy./Diag. 0.10E+00   12.8     0.00008311     -6037.5553459026 -4.20E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273489        0.0607726511
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513356
  Total charge density g-space grids:           0.0556513356

    10 Broy./Diag. 0.10E+00   14.2     0.00001389     -6037.5556311200 -2.85E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273425        0.0607726575
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513420
  Total charge density g-space grids:           0.0556513420

    11 Broy./Diag. 0.10E+00   14.2     0.00002193     -6037.5556616557 -3.05E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273448        0.0607726552
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513397
  Total charge density g-space grids:           0.0556513397

    12 Broy./Diag. 0.10E+00   14.2     0.00001299     -6037.5556032140  5.84E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273469        0.0607726531
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513375
  Total charge density g-space grids:           0.0556513375

    13 Broy./Diag. 0.10E+00   14.2     0.00000955     -6037.5555061376  9.71E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273474        0.0607726526
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513371
  Total charge density g-space grids:           0.0556513371

    14 Broy./Diag. 0.10E+00   14.2     0.00000335     -6037.5554581156  4.80E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273480        0.0607726520
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513365
  Total charge density g-space grids:           0.0556513365

    15 Broy./Diag. 0.10E+00   14.2     0.00000725     -6037.5554441417  1.40E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273477        0.0607726523
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513368
  Total charge density g-space grids:           0.0556513368

    16 Broy./Diag. 0.10E+00   14.2     0.00000070     -6037.5554168347  2.73E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273462        0.0607726538
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513383
  Total charge density g-space grids:           0.0556513383

    17 Broy./Diag. 0.10E+00   14.2     0.00000278     -6037.5554165902  2.44E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273462        0.0607726538
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513383
  Total charge density g-space grids:           0.0556513383

    18 Broy./Diag. 0.10E+00   14.2     0.00000052     -6037.5554085188  8.07E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273461        0.0607726539
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513384
  Total charge density g-space grids:           0.0556513384

    19 Broy./Diag. 0.10E+00   14.2     0.00000077     -6037.5554056810  2.84E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273463        0.0607726537
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513382
  Total charge density g-space grids:           0.0556513382

    20 Broy./Diag. 0.10E+00   14.2     0.00000048     -6037.5554022691  3.41E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273465        0.0607726535
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513380
  Total charge density g-space grids:           0.0556513380

    21 Broy./Diag. 0.10E+00   14.2     0.00000037     -6037.5554003466  1.92E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273465        0.0607726535
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513380
  Total charge density g-space grids:           0.0556513380

    22 Broy./Diag. 0.10E+00   14.2     0.00000009     -6037.5554002968  4.99E-08

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:      -1151.9392273465        0.0607726535
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513380
  Total charge density g-space grids:           0.0556513380

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.86959204775940
  Hartree energy:                                            3418.70167110479861
  Exchange-correlation energy:                               -901.47789731578405
  Electronic entropic energy:                                  -0.01802124720296
  Fermi energy:                                                 0.04164544376399

  Total energy:                                             -6037.55540029675649

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.007732                             -0.007732
       2     Na       1          8.991107                              0.008893
       3     Na       1          9.001227                             -0.001227
       4     Na       1          8.993588                              0.006412
       5     Na       1          8.991638                              0.008362
       6     Na       1          8.987225                              0.012775
       7     Na       1          8.986622                              0.013378
       8     Na       1          8.986568                              0.013432
       9     Na       1          8.997962                              0.002038
      10     Na       1          8.981896                              0.018104
      11     Na       1          8.990765                              0.009235
      12     Na       1          9.006146                             -0.006146
      13     Na       1          9.002319                             -0.002319
      14     Na       1          9.011901                             -0.011901
      15     Na       1          8.990036                              0.009964
      16     Na       1          8.980170                              0.019830
      17     Na       1          9.008162                             -0.008162
      18     Na       1          9.001460                             -0.001460
      19     Na       1          9.025440                             -0.025440
      20     Na       1          9.012901                             -0.012901
      21     Na       1          8.977210                              0.022790
      22     Na       1          9.003408                             -0.003408
      23     Na       1          8.986155                              0.013845
      24     Na       1          8.960490                              0.039510
      25     Na       1          9.013842                             -0.013842
      26     Na       1          8.979241                              0.020759
      27     Na       1          9.010707                             -0.010707
      28     Na       1          8.994198                              0.005802
      29     Na       1          9.001316                             -0.001316
      30     Na       1          8.976284                              0.023716
      31     Na       1          9.001037                             -0.001037
      32     Na       1          8.997305                              0.002695
      33     Na       1          8.995277                              0.004723
      34     Na       1          8.991766                              0.008234
      35     Na       1          9.011746                             -0.011746
      36     Na       1          9.005662                             -0.005662
      37     Na       1          9.028047                             -0.028047
      38     Na       1          9.006982                             -0.006982
      39     Na       1          9.026361                             -0.026361
      40     Na       1          8.979985                              0.020015
      41     Na       1          9.023970                             -0.023970
      42     Na       1          8.988641                              0.011359
      43     Na       1          9.012052                             -0.012052
      44     Na       1          8.998585                              0.001415
      45     Na       1          8.992336                              0.007664
      46     Na       1          8.996107                              0.003893
      47     Na       1          9.001870                             -0.001870
      48     Na       1          9.000479                             -0.000479
      49     Na       1          9.014284                             -0.014284
      50     Na       1          9.010792                             -0.010792
      51     Na       1          9.003692                             -0.003692
      52     Na       1          9.001455                             -0.001455
      53     Na       1          8.991731                              0.008269
      54     Na       1          9.016694                             -0.016694
      55     Na       1          8.998644                              0.001356
      56     Na       1          9.014468                             -0.014468
      57     Na       1          9.009031                             -0.009031
      58     Na       1          8.983758                              0.016242
      59     Na       1          9.013332                             -0.013332
      60     Na       1          8.999287                              0.000713
      61     Na       1          8.995781                              0.004219
      62     Na       1          8.996860                              0.003140
      63     Na       1          9.011146                             -0.011146
      64     Na       1          9.005239                             -0.005239
      65     Na       1          9.007482                             -0.007482
      66     Na       1          9.000376                             -0.000376
      67     Na       1          8.997400                              0.002600
      68     Na       1          8.974504                              0.025496
      69     Na       1          9.000865                             -0.000865
      70     Na       1          8.974896                              0.025104
      71     Na       1          8.990356                              0.009644
      72     Na       1          9.019285                             -0.019285
      73     Na       1          9.014805                             -0.014805
      74     Na       1          8.993943                              0.006057
      75     Na       1          9.011485                             -0.011485
      76     Na       1          8.980426                              0.019574
      77     Na       1          9.009584                             -0.009584
      78     Na       1          8.989388                              0.010612
      79     Na       1          9.009333                             -0.009333
      80     Na       1          9.012978                             -0.012978
      81     Na       1          8.974451                              0.025549
      82     Na       1          9.000529                             -0.000529
      83     Na       1          9.000779                             -0.000779
      84     Na       1          9.008378                             -0.008378
      85     Na       1          8.999937                              0.000063
      86     Na       1          9.001378                             -0.001378
      87     Na       1          8.985789                              0.014211
      88     Na       1          9.012561                             -0.012561
      89     Na       1          8.991833                              0.008167
      90     Na       1          8.985899                              0.014101
      91     Na       1          9.010406                             -0.010406
      92     Na       1          9.007644                             -0.007644
      93     Na       1          8.972757                              0.027243
      94     Na       1          8.993936                              0.006064
      95     Na       1          8.998352                              0.001648
      96     Na       1          9.011804                             -0.011804
      97     Na       1          8.991539                              0.008461
      98     Na       1          9.025802                             -0.025802
      99     Na       1          8.994166                              0.005834
     100     Na       1          9.012167                             -0.012167
     101     Na       1          9.014613                             -0.014613
     102     Na       1          8.996146                              0.003854
     103     Na       1          8.995083                              0.004917
     104     Na       1          9.005078                             -0.005078
     105     Na       1          8.991233                              0.008767
     106     Na       1          8.989344                              0.010656
     107     Na       1          8.998416                              0.001584
     108     Na       1          8.999297                              0.000703
     109     Na       1          9.020547                             -0.020547
     110     Na       1          9.019845                             -0.019845
     111     Na       1          9.000832                             -0.000832
     112     Na       1          9.011605                             -0.011605
     113     Na       1          9.004177                             -0.004177
     114     Na       1          8.976130                              0.023870
     115     Na       1          9.000783                             -0.000783
     116     Na       1          8.978584                              0.021416
     117     Na       1          9.013665                             -0.013665
     118     Na       1          8.992961                              0.007039
     119     Na       1          8.998591                              0.001409
     120     Na       1          9.011080                             -0.011080
     121     Na       1          9.000765                             -0.000765
     122     Na       1          9.004211                             -0.004211
     123     Na       1          9.017244                             -0.017244
     124     Na       1          9.013656                             -0.013656
     125     Na       1          9.012433                             -0.012433
     126     Na       1          9.007899                             -0.007899
     127     Na       1          8.983624                              0.016376
     128     Na       1          8.992826                              0.007174
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.007                        -0.007
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.002                        -0.002
      5       Na     1       9.000          9.007                        -0.007
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.009                        -0.009
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.998                         0.002
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.002                        -0.002
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.009                        -0.009
     18       Na     1       9.000          9.002                        -0.002
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.008                        -0.008
     23       Na     1       9.000          9.010                        -0.010
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.006                        -0.006
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.005                        -0.005
     39       Na     1       9.000          9.000                        -0.000
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.001                        -0.001
     48       Na     1       9.000          9.000                        -0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.006                        -0.006
     55       Na     1       9.000          9.005                        -0.005
     56       Na     1       9.000          9.000                        -0.000
     57       Na     1       9.000          8.995                         0.005
     58       Na     1       9.000          9.006                        -0.006
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.003                        -0.003
     61       Na     1       9.000          9.004                        -0.004
     62       Na     1       9.000          8.998                         0.002
     63       Na     1       9.000          8.999                         0.001
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.007                        -0.007
     69       Na     1       9.000          9.007                        -0.007
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                        -0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.009                        -0.009
     84       Na     1       9.000          9.000                        -0.000
     85       Na     1       9.000          9.006                        -0.006
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.004                        -0.004
     96       Na     1       9.000          9.008                        -0.008
     97       Na     1       9.000          8.999                         0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.006                        -0.006
    102       Na     1       9.000          9.000                        -0.000
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.006                        -0.006
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.008                        -0.008
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.998                         0.002
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.000                        -0.000
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.999                         0.001
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                        -0.000
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.005                        -0.005
    127       Na     1       9.000          8.998                         0.002
    128       Na     1       9.000          9.006                        -0.006

  Total Charge                                                           -0.465
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392273464        0.0607726536
  Core density on regular grids:             1151.9948786845       -0.0051213155
  Total charge density on r-space grids:        0.0556513381
  Total charge density g-space grids:           0.0556513381


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.555403014142030


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00370108     0.00198152     0.00385101
      2      1      Na          0.00252847    -0.00528866    -0.00423403
      3      1      Na          0.00568141    -0.00168957     0.00324564
      4      1      Na         -0.00251720     0.00122125    -0.00173704
      5      1      Na          0.00177814    -0.00030719    -0.00311820
      6      1      Na          0.00019672    -0.00117062    -0.00139940
      7      1      Na         -0.00076632    -0.00171181    -0.00241961
      8      1      Na          0.00337520    -0.00377913    -0.00082328
      9      1      Na         -0.00295260    -0.00368812     0.00264255
     10      1      Na          0.00388413    -0.00303757    -0.00144347
     11      1      Na         -0.00437151     0.00368335    -0.00074275
     12      1      Na         -0.00047647     0.00352043     0.00084087
     13      1      Na         -0.00060263     0.00451992    -0.00278517
     14      1      Na         -0.00016816     0.00151992    -0.00343128
     15      1      Na          0.00241551     0.00139741    -0.00083578
     16      1      Na         -0.00103503     0.00127314    -0.00502532
     17      1      Na          0.00172911     0.00127114     0.00353467
     18      1      Na          0.00446540     0.00438566    -0.00653690
     19      1      Na          0.00232595    -0.00146306     0.00236063
     20      1      Na         -0.00160084    -0.00247298     0.00388613
     21      1      Na          0.00194692     0.00002511    -0.00325925
     22      1      Na         -0.00437609    -0.00078756     0.00462157
     23      1      Na         -0.00241967    -0.00177703    -0.00373689
     24      1      Na         -0.00513482     0.00144811    -0.00343527
     25      1      Na         -0.00541711    -0.00101934    -0.00142902
     26      1      Na         -0.00389781     0.00420057    -0.00103845
     27      1      Na          0.00329558     0.00263259     0.00345666
     28      1      Na         -0.00546130    -0.00194384    -0.00143987
     29      1      Na         -0.00317019     0.00147109     0.00119103
     30      1      Na         -0.00112668    -0.00191514     0.00397326
     31      1      Na          0.00240153    -0.00020601    -0.00311240
     32      1      Na         -0.00031198     0.00108210    -0.00493156
     33      1      Na         -0.00262180     0.00211690     0.00171981
     34      1      Na         -0.00428869     0.00332201    -0.00008701
     35      1      Na          0.00178410    -0.00148721    -0.00107718
     36      1      Na         -0.00209389     0.00528900    -0.00227129
     37      1      Na         -0.00338584    -0.00255959     0.00649794
     38      1      Na         -0.00458707     0.00168521     0.00301913
     39      1      Na         -0.00197277     0.00250012    -0.00070699
     40      1      Na          0.00279069    -0.00046659    -0.00348194
     41      1      Na         -0.00317479    -0.00313298     0.00448643
     42      1      Na         -0.00421846     0.00529855    -0.00231004
     43      1      Na         -0.00297284    -0.00459711     0.00580605
     44      1      Na         -0.00423454    -0.00232967     0.00000041
     45      1      Na         -0.00412419     0.00526435     0.00096772
     46      1      Na          0.00346302    -0.00459002     0.00349338
     47      1      Na          0.00131291    -0.00398970     0.00175735
     48      1      Na          0.00285812    -0.00257857    -0.00174737
     49      1      Na          0.00365685     0.00253907     0.00592719
     50      1      Na          0.00049720    -0.00381845    -0.00475499
     51      1      Na          0.00117510    -0.00089033    -0.00044157
     52      1      Na          0.00298959     0.00438071     0.00182568
     53      1      Na          0.00276540    -0.00399067     0.00595956
     54      1      Na         -0.00152021    -0.00182929    -0.00324291
     55      1      Na          0.00369994     0.00270932    -0.00427622
     56      1      Na          0.00215612     0.00242561    -0.00069947
     57      1      Na          0.00142245     0.00153616    -0.00225198
     58      1      Na          0.00114223     0.00561869    -0.00090443
     59      1      Na         -0.00279545    -0.00052349    -0.00043269
     60      1      Na         -0.00537143     0.00600627     0.00507153
     61      1      Na         -0.00361145    -0.00062615     0.00494795
     62      1      Na          0.00339749     0.00463316    -0.00248992
     63      1      Na          0.00143482    -0.00271578     0.00413129
     64      1      Na         -0.00473236     0.00119775    -0.00195728
     65      1      Na          0.00284492    -0.00322084     0.00102343
     66      1      Na         -0.00176118     0.00001359     0.00004636
     67      1      Na          0.00085716    -0.00031919     0.00222155
     68      1      Na          0.00113257    -0.00106875     0.00473687
     69      1      Na          0.00348267    -0.00377319    -0.00335017
     70      1      Na         -0.00408022    -0.00525776    -0.00183373
     71      1      Na         -0.00075060    -0.00317155     0.00295580
     72      1      Na          0.00079524     0.00186793    -0.00381474
     73      1      Na          0.00203008    -0.00338159     0.00114424
     74      1      Na         -0.00176816    -0.00284627     0.00192607
     75      1      Na          0.00166474    -0.00220114    -0.00438386
     76      1      Na          0.00064148    -0.00232487     0.00504637
     77      1      Na          0.00296272     0.00155122     0.00174728
     78      1      Na         -0.00232113    -0.00202876     0.00190001
     79      1      Na         -0.00516928     0.00348629    -0.00362886
     80      1      Na         -0.00320784    -0.00202923    -0.00326647
     81      1      Na         -0.00285320    -0.00297203    -0.00066684
     82      1      Na         -0.00054273     0.00501787     0.00331789
     83      1      Na         -0.00050336    -0.00301158    -0.00128462
     84      1      Na         -0.00250768     0.00202416    -0.00237924
     85      1      Na          0.00506041     0.00419586    -0.00300702
     86      1      Na         -0.00671510     0.00347601    -0.00464975
     87      1      Na         -0.00018247     0.00485544     0.00018703
     88      1      Na         -0.00281209     0.00066401     0.00088842
     89      1      Na          0.00416238     0.00274470     0.00563192
     90      1      Na          0.00311659     0.00195960     0.00340629
     91      1      Na         -0.00087622    -0.00143895     0.00532034
     92      1      Na          0.00283837    -0.00269138    -0.00270763
     93      1      Na          0.00572223    -0.00141818     0.00178546
     94      1      Na          0.00270471    -0.00054278     0.00358238
     95      1      Na         -0.00501071    -0.00357793    -0.00005028
     96      1      Na         -0.00423728    -0.00357857     0.00033803
     97      1      Na         -0.00109238     0.00273368     0.00305745
     98      1      Na          0.00544569    -0.00066966     0.00144326
     99      1      Na          0.00019244     0.00139626    -0.00069601
    100      1      Na         -0.00062359     0.00148690    -0.00276066
    101      1      Na         -0.00374533     0.00181085    -0.00428880
    102      1      Na          0.00456731     0.00047900     0.00336221
    103      1      Na         -0.00361854    -0.00495615     0.00408295
    104      1      Na          0.00570948    -0.00544764    -0.00044601
    105      1      Na         -0.00611590    -0.00373328    -0.00082720
    106      1      Na         -0.00368117     0.00316425    -0.00296162
    107      1      Na         -0.00354380     0.00236526    -0.00175992
    108      1      Na          0.00485570    -0.00466416     0.00131062
    109      1      Na          0.00154374    -0.00115481    -0.00078718
    110      1      Na          0.00253018    -0.00518506     0.00362022
    111      1      Na          0.00493743    -0.00080280    -0.00539669
    112      1      Na         -0.00112714     0.00018844    -0.00202290
    113      1      Na          0.00504632    -0.00164319     0.00278063
    114      1      Na          0.00496008     0.00110409    -0.00369213
    115      1      Na         -0.00435567     0.00426721     0.00414854
    116      1      Na         -0.00176406     0.00028526     0.00182013
    117      1      Na         -0.00060013     0.00429910     0.00424858
    118      1      Na          0.00005752    -0.00168651    -0.00308397
    119      1      Na          0.00013419     0.00001512    -0.00335096
    120      1      Na         -0.00128855     0.00212159    -0.00463898
    121      1      Na          0.00501057    -0.00458098     0.00157991
    122      1      Na          0.00060940     0.00278481     0.00371305
    123      1      Na         -0.00208248     0.00237654     0.00281407
    124      1      Na          0.00411113     0.00167704    -0.00020567
    125      1      Na          0.00239544    -0.00333394    -0.00156236
    126      1      Na          0.00322306     0.00526599     0.00318222
    127      1      Na          0.00355992     0.00140630    -0.00329160
    128      1      Na          0.00333280     0.00188712    -0.00339039
 SUM OF ATOMIC FORCES          -0.00934254     0.00403170     0.00735050     0.01255259

 Centre of mass motion (COM):                            x =        0.0000085183
                                                         y =        0.0000096403
                                                         z =        0.0000082362

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               51
 TIME [fs]                    =                                        25.500000
 CONSERVED QUANTITY [hartree] =                              -0.603733870028E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      275.43               273.49
 ENERGY DRIFT PER ATOM [K]    =          0.566163895072E+02   0.105299167586E+02
 POTENTIAL ENERGY[hartree]    =         -0.603755540301E+04  -0.603757128620E+04
 KINETIC ENERGY [hartree]     =          0.205573847638E+00   0.204097348431E+00
 TEMPERATURE [K]              =                     340.761              338.314
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4255
              Total number of matrix elements:                            344655
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5386
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4063
              Percentage non-zero blocks:                                  49.21
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5153
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392074870        0.0607925130
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556729697
  Total charge density g-space grids:           0.0556729697

     1 Broy./Diag. 0.10E+00    4.7     0.02166008     -6037.5487138567 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392073378        0.0607926622
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556731189
  Total charge density g-space grids:           0.0556731189

     2 Broy./Diag. 0.10E+00    6.8     0.00020170     -6037.5814881132 -3.28E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392064427        0.0607935573
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556740140
  Total charge density g-space grids:           0.0556740140

     3 Broy./Diag. 0.10E+00    7.7     0.00113738     -6037.5668882222  1.46E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392061291        0.0607938709
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556743277
  Total charge density g-space grids:           0.0556743277

     4 Broy./Diag. 0.10E+00    8.1     0.00031229     -6037.5574390526  9.45E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392057796        0.0607942204
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556746772
  Total charge density g-space grids:           0.0556746772

     5 Broy./Diag. 0.10E+00    8.7     0.00037823     -6037.5512188489  6.22E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392058029        0.0607941971
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556746538
  Total charge density g-space grids:           0.0556746538

     6 Broy./Diag. 0.10E+00    9.5     0.00010039     -6037.5502889278  9.30E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059199        0.0607940801
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745368
  Total charge density g-space grids:           0.0556745368

     7 Broy./Diag. 0.10E+00   10.4     0.00032504     -6037.5538602819 -3.57E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059295        0.0607940705
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745272
  Total charge density g-space grids:           0.0556745272

     8 Broy./Diag. 0.10E+00   11.5     0.00002401     -6037.5548639292 -1.00E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059614        0.0607940386
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556744954
  Total charge density g-space grids:           0.0556744954

     9 Broy./Diag. 0.10E+00   12.7     0.00009937     -6037.5543664676  4.97E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059591        0.0607940409
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556744976
  Total charge density g-space grids:           0.0556744976

    10 Broy./Diag. 0.10E+00   14.2     0.00002222     -6037.5542968544  6.96E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059538        0.0607940462
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745030
  Total charge density g-space grids:           0.0556745030

    11 Broy./Diag. 0.10E+00   14.2     0.00003239     -6037.5541907977  1.06E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059455        0.0607940545
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745112
  Total charge density g-space grids:           0.0556745112

    12 Broy./Diag. 0.10E+00   14.2     0.00002041     -6037.5542474292 -5.66E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059409        0.0607940591
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745159
  Total charge density g-space grids:           0.0556745159

    13 Broy./Diag. 0.10E+00   14.2     0.00001352     -6037.5543124095 -6.50E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059433        0.0607940567
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745134
  Total charge density g-space grids:           0.0556745134

    14 Broy./Diag. 0.10E+00   14.2     0.00000606     -6037.5543479136 -3.55E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059469        0.0607940531
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745099
  Total charge density g-space grids:           0.0556745099

    15 Broy./Diag. 0.10E+00   14.2     0.00000790     -6037.5543684787 -2.06E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059468        0.0607940532
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745099
  Total charge density g-space grids:           0.0556745099

    16 Broy./Diag. 0.10E+00   14.2     0.00000111     -6037.5543599040  8.57E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059463        0.0607940537
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745104
  Total charge density g-space grids:           0.0556745104

    17 Broy./Diag. 0.10E+00   14.2     0.00000398     -6037.5543231935  3.67E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059461        0.0607940539
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745106
  Total charge density g-space grids:           0.0556745106

    18 Broy./Diag. 0.10E+00   14.2     0.00000058     -6037.5543087140  1.45E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059457        0.0607940543
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745110
  Total charge density g-space grids:           0.0556745110

    19 Broy./Diag. 0.10E+00   14.1     0.00000128     -6037.5543097578 -1.04E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059456        0.0607940544
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745111
  Total charge density g-space grids:           0.0556745111

    20 Broy./Diag. 0.10E+00   14.1     0.00000062     -6037.5543135753 -3.82E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059456        0.0607940544
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745111
  Total charge density g-space grids:           0.0556745111

    21 Broy./Diag. 0.10E+00   14.1     0.00000041     -6037.5543170126 -3.44E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059457        0.0607940543
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745110
  Total charge density g-space grids:           0.0556745110

    22 Broy./Diag. 0.10E+00   14.2     0.00000017     -6037.5543163384  6.74E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059459        0.0607940541
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745108
  Total charge density g-space grids:           0.0556745108

    23 Broy./Diag. 0.10E+00   14.1     0.00000024     -6037.5543146671  1.67E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059459        0.0607940541
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745108
  Total charge density g-space grids:           0.0556745108

    24 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5543144899  1.77E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9392059459        0.0607940541
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745108
  Total charge density g-space grids:           0.0556745108

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.87704170448797
  Hartree energy:                                            3418.69704239421208
  Exchange-correlation energy:                               -901.47970279820663
  Electronic entropic energy:                                  -0.01795090453921
  Fermi energy:                                                 0.04161467914133

  Total energy:                                             -6037.55431448994295

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.008166                             -0.008166
       2     Na       1          8.992369                              0.007631
       3     Na       1          9.002551                             -0.002551
       4     Na       1          8.988162                              0.011838
       5     Na       1          8.995193                              0.004807
       6     Na       1          8.997708                              0.002292
       7     Na       1          8.986687                              0.013313
       8     Na       1          8.989025                              0.010975
       9     Na       1          8.995345                              0.004655
      10     Na       1          8.982532                              0.017468
      11     Na       1          8.993130                              0.006870
      12     Na       1          9.007287                             -0.007287
      13     Na       1          8.992317                              0.007683
      14     Na       1          9.013378                             -0.013378
      15     Na       1          8.981823                              0.018177
      16     Na       1          8.983622                              0.016378
      17     Na       1          8.996820                              0.003180
      18     Na       1          9.003116                             -0.003116
      19     Na       1          9.025152                             -0.025152
      20     Na       1          9.013295                             -0.013295
      21     Na       1          8.978250                              0.021750
      22     Na       1          9.003234                             -0.003234
      23     Na       1          8.983356                              0.016644
      24     Na       1          8.962009                              0.037991
      25     Na       1          9.013388                             -0.013388
      26     Na       1          8.980112                              0.019888
      27     Na       1          9.011721                             -0.011721
      28     Na       1          8.994153                              0.005847
      29     Na       1          9.002089                             -0.002089
      30     Na       1          8.978669                              0.021331
      31     Na       1          9.000647                             -0.000647
      32     Na       1          8.999268                              0.000732
      33     Na       1          8.994203                              0.005797
      34     Na       1          8.992233                              0.007767
      35     Na       1          9.019240                             -0.019240
      36     Na       1          9.003338                             -0.003338
      37     Na       1          9.025881                             -0.025881
      38     Na       1          9.008732                             -0.008732
      39     Na       1          9.016067                             -0.016067
      40     Na       1          8.980250                              0.019750
      41     Na       1          9.023766                             -0.023766
      42     Na       1          8.987928                              0.012072
      43     Na       1          9.012902                             -0.012902
      44     Na       1          8.998394                              0.001606
      45     Na       1          8.989408                              0.010592
      46     Na       1          8.995968                              0.004032
      47     Na       1          9.002649                             -0.002649
      48     Na       1          9.000277                             -0.000277
      49     Na       1          9.018082                             -0.018082
      50     Na       1          9.017019                             -0.017019
      51     Na       1          9.003723                             -0.003723
      52     Na       1          9.002212                             -0.002212
      53     Na       1          8.991880                              0.008120
      54     Na       1          9.017602                             -0.017602
      55     Na       1          8.999094                              0.000906
      56     Na       1          9.016064                             -0.016064
      57     Na       1          8.998469                              0.001531
      58     Na       1          8.997124                              0.002876
      59     Na       1          9.011065                             -0.011065
      60     Na       1          8.989791                              0.010209
      61     Na       1          8.996160                              0.003840
      62     Na       1          9.006246                             -0.006246
      63     Na       1          9.007959                             -0.007959
      64     Na       1          9.010690                             -0.010690
      65     Na       1          9.007817                             -0.007817
      66     Na       1          8.999279                              0.000721
      67     Na       1          8.999821                              0.000179
      68     Na       1          8.974594                              0.025406
      69     Na       1          9.001308                             -0.001308
      70     Na       1          8.976443                              0.023557
      71     Na       1          8.988145                              0.011855
      72     Na       1          9.018959                             -0.018959
      73     Na       1          9.014808                             -0.014808
      74     Na       1          8.993995                              0.006005
      75     Na       1          9.011160                             -0.011160
      76     Na       1          8.980218                              0.019782
      77     Na       1          9.010082                             -0.010082
      78     Na       1          8.989373                              0.010627
      79     Na       1          9.009148                             -0.009148
      80     Na       1          9.012729                             -0.012729
      81     Na       1          8.974884                              0.025116
      82     Na       1          8.997471                              0.002529
      83     Na       1          9.003177                             -0.003177
      84     Na       1          9.009616                             -0.009616
      85     Na       1          8.999688                              0.000312
      86     Na       1          9.002528                             -0.002528
      87     Na       1          8.986290                              0.013710
      88     Na       1          9.012754                             -0.012754
      89     Na       1          8.994564                              0.005436
      90     Na       1          8.986757                              0.013243
      91     Na       1          8.999310                              0.000690
      92     Na       1          9.009802                             -0.009802
      93     Na       1          8.973103                              0.026897
      94     Na       1          8.994401                              0.005599
      95     Na       1          8.986201                              0.013799
      96     Na       1          9.012338                             -0.012338
      97     Na       1          8.991614                              0.008386
      98     Na       1          9.026176                             -0.026176
      99     Na       1          8.995026                              0.004974
     100     Na       1          9.012190                             -0.012190
     101     Na       1          9.020412                             -0.020412
     102     Na       1          8.985471                              0.014529
     103     Na       1          8.995681                              0.004319
     104     Na       1          9.005754                             -0.005754
     105     Na       1          8.992165                              0.007835
     106     Na       1          8.988529                              0.011471
     107     Na       1          8.998374                              0.001626
     108     Na       1          9.000059                             -0.000059
     109     Na       1          9.021638                             -0.021638
     110     Na       1          9.021714                             -0.021714
     111     Na       1          9.004251                             -0.004251
     112     Na       1          9.019019                             -0.019019
     113     Na       1          9.005826                             -0.005826
     114     Na       1          8.977478                              0.022522
     115     Na       1          9.001813                             -0.001813
     116     Na       1          8.978285                              0.021715
     117     Na       1          9.013343                             -0.013343
     118     Na       1          8.992989                              0.007011
     119     Na       1          8.998090                              0.001910
     120     Na       1          9.012132                             -0.012132
     121     Na       1          9.001131                             -0.001131
     122     Na       1          9.003947                             -0.003947
     123     Na       1          9.018590                             -0.018590
     124     Na       1          9.002624                             -0.002624
     125     Na       1          9.013232                             -0.013232
     126     Na       1          9.006123                             -0.006123
     127     Na       1          8.983912                              0.016088
     128     Na       1          8.992658                              0.007342
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.007                        -0.007
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.003                        -0.003
      4       Na     1       9.000          9.002                        -0.002
      5       Na     1       9.000          9.008                        -0.008
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.010                        -0.010
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          8.998                         0.002
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.002                        -0.002
     14       Na     1       9.000          9.008                        -0.008
     15       Na     1       9.000          9.001                        -0.001
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.009                        -0.009
     18       Na     1       9.000          9.002                        -0.002
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.008                        -0.008
     23       Na     1       9.000          9.011                        -0.011
     24       Na     1       9.000          9.001                        -0.001
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.006                        -0.006
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.005                        -0.005
     39       Na     1       9.000          9.000                         0.000
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.004                        -0.004
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.000                        -0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.006                        -0.006
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.001                        -0.001
     57       Na     1       9.000          8.995                         0.005
     58       Na     1       9.000          9.006                        -0.006
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.002                        -0.002
     61       Na     1       9.000          9.004                        -0.004
     62       Na     1       9.000          8.998                         0.002
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.006                        -0.006
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.005                        -0.005
     68       Na     1       9.000          9.007                        -0.007
     69       Na     1       9.000          9.007                        -0.007
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                        -0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.009                        -0.009
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.000                        -0.000
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.004                        -0.004
     96       Na     1       9.000          9.009                        -0.009
     97       Na     1       9.000          8.999                         0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.999                         0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.006                        -0.006
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.008                        -0.008
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.998                         0.002
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          9.000                        -0.000
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                        -0.000
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.005                        -0.005
    127       Na     1       9.000          8.998                         0.002
    128       Na     1       9.000          9.006                        -0.006

  Total Charge                                                           -0.466
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9392059458        0.0607940542
  Core density on regular grids:             1151.9948804567       -0.0051195433
  Total charge density on r-space grids:        0.0556745109
  Total charge density g-space grids:           0.0556745109


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.554315252241395


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00430427     0.00234726     0.00404495
      2      1      Na          0.00223128    -0.00500130    -0.00395303
      3      1      Na          0.00587447    -0.00146385     0.00368575
      4      1      Na         -0.00366735     0.00222091    -0.00205772
      5      1      Na          0.00110676     0.00004377    -0.00327092
      6      1      Na         -0.00005632    -0.00089389    -0.00181916
      7      1      Na         -0.00095390    -0.00141611    -0.00279417
      8      1      Na          0.00391395    -0.00337966    -0.00054053
      9      1      Na         -0.00249755    -0.00410659     0.00298557
     10      1      Na          0.00409713    -0.00380692    -0.00115119
     11      1      Na         -0.00404257     0.00296169    -0.00040527
     12      1      Na         -0.00080935     0.00360398     0.00036365
     13      1      Na         -0.00121725     0.00470439    -0.00230283
     14      1      Na          0.00011224     0.00167842    -0.00376339
     15      1      Na          0.00253427     0.00032386    -0.00145876
     16      1      Na         -0.00180708     0.00098416    -0.00517325
     17      1      Na          0.00184550     0.00218029     0.00356701
     18      1      Na          0.00467557     0.00411028    -0.00679530
     19      1      Na          0.00208009    -0.00165643     0.00250143
     20      1      Na         -0.00127661    -0.00277643     0.00370253
     21      1      Na          0.00166198    -0.00027099    -0.00411394
     22      1      Na         -0.00386124    -0.00087571     0.00484449
     23      1      Na         -0.00300559    -0.00200883    -0.00354561
     24      1      Na         -0.00399586     0.00160198    -0.00345643
     25      1      Na         -0.00496389    -0.00137916    -0.00113321
     26      1      Na         -0.00442163     0.00385286    -0.00154177
     27      1      Na          0.00301405     0.00318355     0.00323189
     28      1      Na         -0.00567149    -0.00210082    -0.00161787
     29      1      Na         -0.00248949     0.00129401     0.00085597
     30      1      Na         -0.00060055    -0.00204972     0.00416947
     31      1      Na          0.00260881    -0.00072275    -0.00345897
     32      1      Na          0.00012003     0.00072795     0.00416689
     33      1      Na         -0.00369282     0.00209516     0.00110347
     34      1      Na         -0.00450532     0.00372723     0.00022847
     35      1      Na          0.00105404    -0.00173854    -0.00079795
     36      1      Na         -0.00162904    -0.00417137    -0.00241006
     37      1      Na         -0.00229143    -0.00333851     0.00664798
     38      1      Na         -0.00434499     0.00196974     0.00271758
     39      1      Na         -0.00254337     0.00310333    -0.00085628
     40      1      Na          0.00332798    -0.00073081    -0.00366385
     41      1      Na         -0.00335573    -0.00332918     0.00510097
     42      1      Na         -0.00404219     0.00570348    -0.00204925
     43      1      Na         -0.00271952    -0.00435209     0.00592570
     44      1      Na         -0.00437924    -0.00207884    -0.00019581
     45      1      Na         -0.00333988    -0.00460901     0.00084306
     46      1      Na          0.00363544    -0.00441642     0.00394163
     47      1      Na          0.00107177    -0.00416896     0.00252498
     48      1      Na          0.00272361    -0.00316660    -0.00194216
     49      1      Na          0.00427007     0.00274720     0.00621187
     50      1      Na          0.00006381    -0.00359520    -0.00481293
     51      1      Na          0.00090250    -0.00109261    -0.00062085
     52      1      Na          0.00256729     0.00475987     0.00136352
     53      1      Na          0.00251900    -0.00495326     0.00551356
     54      1      Na         -0.00169745    -0.00195494    -0.00340653
     55      1      Na          0.00428269     0.00287899    -0.00365708
     56      1      Na          0.00143642     0.00283212    -0.00049811
     57      1      Na          0.00053058     0.00131652    -0.00244652
     58      1      Na          0.00155591     0.00560911    -0.00125128
     59      1      Na         -0.00298735    -0.00065124    -0.00101176
     60      1      Na         -0.00518725     0.00586771     0.00539103
     61      1      Na         -0.00335572    -0.00092857     0.00444274
     62      1      Na          0.00323382     0.00507836    -0.00269410
     63      1      Na          0.00163495    -0.00287223     0.00432484
     64      1      Na          0.00432930     0.00149458    -0.00235370
     65      1      Na          0.00335920    -0.00357334     0.00156109
     66      1      Na         -0.00192235     0.00037500    -0.00046218
     67      1      Na          0.00111948    -0.00063522     0.00176712
     68      1      Na          0.00059782    -0.00137270     0.00404196
     69      1      Na          0.00322144    -0.00396269    -0.00355815
     70      1      Na         -0.00447880    -0.00545838    -0.00101482
     71      1      Na         -0.00111065    -0.00347784     0.00211714
     72      1      Na          0.00062336     0.00223887    -0.00367373
     73      1      Na          0.00173879    -0.00270297     0.00080683
     74      1      Na         -0.00148734    -0.00337718     0.00227362
     75      1      Na          0.00198767    -0.00192729    -0.00417681
     76      1      Na          0.00099786    -0.00160032     0.00521120
     77      1      Na          0.00335914     0.00211815     0.00107944
     78      1      Na         -0.00205213    -0.00222567     0.00242203
     79      1      Na         -0.00533946     0.00373541    -0.00317319
     80      1      Na         -0.00335005    -0.00286158    -0.00312141
     81      1      Na         -0.00265372    -0.00333241    -0.00147988
     82      1      Na          0.00066787     0.00445235    -0.00645219
     83      1      Na         -0.00029232    -0.00237411    -0.00146270
     84      1      Na         -0.00219633     0.00163908    -0.00167287
     85      1      Na         -0.00525101     0.00450841    -0.00279661
     86      1      Na         -0.00651491     0.00323276    -0.00499273
     87      1      Na         -0.00035193     0.00421907     0.00001188
     88      1      Na         -0.00316050     0.00102626     0.00063155
     89      1      Na          0.00324702     0.00236709    -0.00460511
     90      1      Na          0.00330370     0.00172184     0.00365282
     91      1      Na         -0.00027155    -0.00155429    -0.00331195
     92      1      Na          0.00266928    -0.00289117    -0.00289640
     93      1      Na          0.00591811    -0.00157680     0.00250432
     94      1      Na          0.00290679    -0.00084445     0.00404888
     95      1      Na         -0.00423421    -0.00406411    -0.00060461
     96      1      Na          0.00560640    -0.00376930     0.00053859
     97      1      Na         -0.00144866     0.00255290     0.00358870
     98      1      Na          0.00530824    -0.00098133     0.00179360
     99      1      Na          0.00002593     0.00109304    -0.00085062
    100      1      Na         -0.00073698     0.00185627    -0.00291310
    101      1      Na         -0.00323630     0.00213750    -0.00403504
    102      1      Na          0.00422924     0.00128421     0.00394629
    103      1      Na         -0.00376269    -0.00446562     0.00425925
    104      1      Na          0.00542176    -0.00514089    -0.00065633
    105      1      Na          0.00401342    -0.00402807    -0.00100810
    106      1      Na         -0.00303681     0.00290828    -0.00349450
    107      1      Na         -0.00402239     0.00314042    -0.00231557
    108      1      Na         -0.00505047     0.00536764     0.00158793
    109      1      Na          0.00141711    -0.00132301    -0.00109407
    110      1      Na          0.00209357    -0.00496505     0.00311136
    111      1      Na          0.00453626    -0.00027590    -0.00517029
    112      1      Na         -0.00163048    -0.00034122    -0.00238651
    113      1      Na         -0.00457147    -0.00145215     0.00297835
    114      1      Na          0.00487981     0.00125476    -0.00404726
    115      1      Na         -0.00347320     0.00381816     0.00491830
    116      1      Na         -0.00112189     0.00015050     0.00234504
    117      1      Na         -0.00075354     0.00466246     0.00445937
    118      1      Na         -0.00027201    -0.00202441    -0.00324871
    119      1      Na         -0.00006008    -0.00028470    -0.00274015
    120      1      Na         -0.00182419     0.00146975    -0.00483604
    121      1      Na          0.00474060    -0.00435635     0.00123291
    122      1      Na          0.00042805     0.00315405     0.00361742
    123      1      Na         -0.00227167     0.00275009     0.00301466
    124      1      Na          0.00394636     0.00056787    -0.00030152
    125      1      Na          0.00273033    -0.00348221    -0.00132398
    126      1      Na          0.00281587     0.00536853     0.00274121
    127      1      Na          0.00386624     0.00196858    -0.00290735
    128      1      Na          0.00311147     0.00203619    -0.00354707
 SUM OF ATOMIC FORCES          -0.01174985    -0.00858202    -0.01468920     0.02067566

 Centre of mass motion (COM):                            x =        0.0000084797
                                                         y =        0.0000096339
                                                         z =        0.0000082241

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               52
 TIME [fs]                    =                                        26.000000
 CONSERVED QUANTITY [hartree] =                              -0.603733788028E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.52               274.06
 ENERGY DRIFT PER ATOM [K]    =          0.586393318221E+02   0.114550978176E+02
 POTENTIAL ENERGY[hartree]    =         -0.603755431525E+04  -0.603757095984E+04
 KINETIC ENERGY [hartree]     =          0.205403619228E+00   0.204122469023E+00
 TEMPERATURE [K]              =                     340.479              338.355
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4260
              Total number of matrix elements:                            345060
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5392
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4068
              Percentage non-zero blocks:                                  49.27
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5159
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391706688        0.0608293312
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557099771
  Total charge density g-space grids:           0.0557099771

     1 Broy./Diag. 0.10E+00    4.7     0.02045685     -6037.5448071404 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391703788        0.0608296212
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557102671
  Total charge density g-space grids:           0.0557102671

     2 Broy./Diag. 0.10E+00    6.8     0.00028180     -6037.5502639278 -5.46E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391686365        0.0608313635
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557120094
  Total charge density g-space grids:           0.0557120094

     3 Broy./Diag. 0.10E+00    7.7     0.00158389     -6037.5483711945  1.89E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391680751        0.0608319249
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557125708
  Total charge density g-space grids:           0.0557125708

     4 Broy./Diag. 0.10E+00    8.1     0.00030639     -6037.5478098767  5.61E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391674772        0.0608325228
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557131687
  Total charge density g-space grids:           0.0557131687

     5 Broy./Diag. 0.10E+00    8.7     0.00036554     -6037.5475990607  2.11E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391675439        0.0608324561
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557131020
  Total charge density g-space grids:           0.0557131020

     6 Broy./Diag. 0.10E+00    9.5     0.00011937     -6037.5482001297 -6.01E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391678036        0.0608321964
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128423
  Total charge density g-space grids:           0.0557128423

     7 Broy./Diag. 0.10E+00   10.4     0.00035410     -6037.5493982110 -1.20E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391678130        0.0608321870
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128329
  Total charge density g-space grids:           0.0557128329

     8 Broy./Diag. 0.10E+00   11.5     0.00003218     -6037.5504781756 -1.08E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391678313        0.0608321687
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128146
  Total charge density g-space grids:           0.0557128146

     9 Broy./Diag. 0.10E+00   12.7     0.00012761     -6037.5506822999 -2.04E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391678221        0.0608321779
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128238
  Total charge density g-space grids:           0.0557128238

    10 Broy./Diag. 0.10E+00   14.1     0.00002715     -6037.5509067947 -2.24E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391678079        0.0608321921
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128380
  Total charge density g-space grids:           0.0557128380

    11 Broy./Diag. 0.10E+00   14.2     0.00003588     -6037.5508791609  2.76E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391677968        0.0608322032
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128491
  Total charge density g-space grids:           0.0557128491

    12 Broy./Diag. 0.10E+00   14.2     0.00001772     -6037.5508305339  4.86E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391677913        0.0608322087
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128546
  Total charge density g-space grids:           0.0557128546

    13 Broy./Diag. 0.10E+00   14.2     0.00001099     -6037.5507531030  7.74E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391677954        0.0608322046
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128505
  Total charge density g-space grids:           0.0557128505

    14 Broy./Diag. 0.10E+00   14.2     0.00000683     -6037.5507210317  3.21E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391678011        0.0608321989
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128448
  Total charge density g-space grids:           0.0557128448

    15 Broy./Diag. 0.10E+00   14.2     0.00000913     -6037.5507043977  1.66E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391678007        0.0608321993
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128452
  Total charge density g-space grids:           0.0557128452

    16 Broy./Diag. 0.10E+00   14.2     0.00000098     -6037.5506697175  3.47E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391677991        0.0608322009
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128468
  Total charge density g-space grids:           0.0557128468

    17 Broy./Diag. 0.10E+00   14.2     0.00000294     -6037.5506564090  1.33E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391677986        0.0608322014
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128473
  Total charge density g-space grids:           0.0557128473

    18 Broy./Diag. 0.10E+00   14.2     0.00000098     -6037.5506434131  1.30E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391677982        0.0608322018
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128477
  Total charge density g-space grids:           0.0557128477

    19 Broy./Diag. 0.10E+00   14.2     0.00000102     -6037.5506394094  4.00E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391677983        0.0608322017
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128476
  Total charge density g-space grids:           0.0557128476

    20 Broy./Diag. 0.10E+00   14.2     0.00000068     -6037.5506382304  1.18E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391677984        0.0608322016
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128475
  Total charge density g-space grids:           0.0557128475

    21 Broy./Diag. 0.10E+00   14.1     0.00000042     -6037.5506386567 -4.26E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391677985        0.0608322015
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128474
  Total charge density g-space grids:           0.0557128474

    22 Broy./Diag. 0.10E+00   14.2     0.00000017     -6037.5506390057 -3.49E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391677986        0.0608322014
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128473
  Total charge density g-space grids:           0.0557128473

    23 Broy./Diag. 0.10E+00   14.2     0.00000029     -6037.5506401560 -1.15E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391677986        0.0608322014
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128473
  Total charge density g-space grids:           0.0557128473

    24 Broy./Diag. 0.10E+00   14.2     0.00000003     -6037.5506410199 -8.64E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9391677986        0.0608322014
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128473
  Total charge density g-space grids:           0.0557128473

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.88558515083150
  Hartree energy:                                            3418.69363113411964
  Exchange-correlation energy:                               -901.48122622967708
  Electronic entropic energy:                                  -0.01788618907119
  Fermi energy:                                                 0.04159003820909

  Total energy:                                             -6037.55064101985954

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.008920                             -0.008920
       2     Na       1          8.992358                              0.007642
       3     Na       1          9.003741                             -0.003741
       4     Na       1          8.983924                              0.016076
       5     Na       1          8.998733                              0.001267
       6     Na       1          8.997526                              0.002474
       7     Na       1          8.984971                              0.015029
       8     Na       1          8.988310                              0.011690
       9     Na       1          8.994348                              0.005652
      10     Na       1          8.986862                              0.013138
      11     Na       1          8.989463                              0.010537
      12     Na       1          9.007677                             -0.007677
      13     Na       1          8.992514                              0.007486
      14     Na       1          9.015571                             -0.015571
      15     Na       1          8.982951                              0.017049
      16     Na       1          8.982759                              0.017241
      17     Na       1          9.001281                             -0.001281
      18     Na       1          8.991685                              0.008315
      19     Na       1          9.025051                             -0.025051
      20     Na       1          9.016349                             -0.016349
      21     Na       1          8.977821                              0.022179
      22     Na       1          9.003801                             -0.003801
      23     Na       1          8.981023                              0.018977
      24     Na       1          8.959646                              0.040354
      25     Na       1          9.019482                             -0.019482
      26     Na       1          8.978120                              0.021880
      27     Na       1          9.017185                             -0.017185
      28     Na       1          8.993786                              0.006214
      29     Na       1          9.001113                             -0.001113
      30     Na       1          8.987660                              0.012340
      31     Na       1          9.000401                             -0.000401
      32     Na       1          8.999484                              0.000516
      33     Na       1          8.993954                              0.006046
      34     Na       1          8.993605                              0.006395
      35     Na       1          9.019603                             -0.019603
      36     Na       1          9.003003                             -0.003003
      37     Na       1          9.029771                             -0.029771
      38     Na       1          9.006171                             -0.006171
      39     Na       1          9.015456                             -0.015456
      40     Na       1          8.980757                              0.019243
      41     Na       1          9.023084                             -0.023084
      42     Na       1          8.987775                              0.012225
      43     Na       1          9.013100                             -0.013100
      44     Na       1          8.997749                              0.002251
      45     Na       1          8.988704                              0.011296
      46     Na       1          8.995613                              0.004387
      47     Na       1          9.006291                             -0.006291
      48     Na       1          8.994687                              0.005313
      49     Na       1          9.019504                             -0.019504
      50     Na       1          9.016595                             -0.016595
      51     Na       1          9.004251                             -0.004251
      52     Na       1          9.006019                             -0.006019
      53     Na       1          8.991523                              0.008477
      54     Na       1          9.016896                             -0.016896
      55     Na       1          8.999964                              0.000036
      56     Na       1          9.016327                             -0.016327
      57     Na       1          8.999554                              0.000446
      58     Na       1          8.995638                              0.004362
      59     Na       1          9.012349                             -0.012349
      60     Na       1          8.993564                              0.006436
      61     Na       1          8.991068                              0.008932
      62     Na       1          9.008197                             -0.008197
      63     Na       1          9.004223                             -0.004223
      64     Na       1          9.010478                             -0.010478
      65     Na       1          9.008911                             -0.008911
      66     Na       1          8.985842                              0.014158
      67     Na       1          9.005597                             -0.005597
      68     Na       1          8.971823                              0.028177
      69     Na       1          9.003703                             -0.003703
      70     Na       1          8.977037                              0.022963
      71     Na       1          8.989563                              0.010437
      72     Na       1          9.018378                             -0.018378
      73     Na       1          9.016892                             -0.016892
      74     Na       1          8.995320                              0.004680
      75     Na       1          9.012648                             -0.012648
      76     Na       1          8.980847                              0.019153
      77     Na       1          9.009933                             -0.009933
      78     Na       1          8.988872                              0.011128
      79     Na       1          9.009308                             -0.009308
      80     Na       1          9.012364                             -0.012364
      81     Na       1          8.974910                              0.025090
      82     Na       1          9.002837                             -0.002837
      83     Na       1          9.001826                             -0.001826
      84     Na       1          9.003355                             -0.003355
      85     Na       1          8.999879                              0.000121
      86     Na       1          8.999522                              0.000478
      87     Na       1          8.991758                              0.008242
      88     Na       1          9.015710                             -0.015710
      89     Na       1          8.997133                              0.002867
      90     Na       1          8.986113                              0.013887
      91     Na       1          8.991437                              0.008563
      92     Na       1          8.996070                              0.003930
      93     Na       1          8.979555                              0.020445
      94     Na       1          8.983216                              0.016784
      95     Na       1          8.986910                              0.013090
      96     Na       1          9.012142                             -0.012142
      97     Na       1          8.993407                              0.006593
      98     Na       1          9.028057                             -0.028057
      99     Na       1          9.003166                             -0.003166
     100     Na       1          9.012137                             -0.012137
     101     Na       1          9.022236                             -0.022236
     102     Na       1          8.980731                              0.019269
     103     Na       1          8.997200                              0.002800
     104     Na       1          9.006393                             -0.006393
     105     Na       1          8.992998                              0.007002
     106     Na       1          8.989190                              0.010810
     107     Na       1          8.999858                              0.000142
     108     Na       1          9.001016                             -0.001016
     109     Na       1          9.022106                             -0.022106
     110     Na       1          9.021792                             -0.021792
     111     Na       1          9.005222                             -0.005222
     112     Na       1          9.018566                             -0.018566
     113     Na       1          9.007593                             -0.007593
     114     Na       1          8.975170                              0.024830
     115     Na       1          8.990100                              0.009900
     116     Na       1          8.981941                              0.018059
     117     Na       1          9.014765                             -0.014765
     118     Na       1          8.993615                              0.006385
     119     Na       1          8.998144                              0.001856
     120     Na       1          9.013442                             -0.013442
     121     Na       1          9.001614                             -0.001614
     122     Na       1          8.992080                              0.007920
     123     Na       1          9.019518                             -0.019518
     124     Na       1          9.005692                             -0.005692
     125     Na       1          9.020861                             -0.020861
     126     Na       1          9.007578                             -0.007578
     127     Na       1          8.980707                              0.019293
     128     Na       1          8.993708                              0.006292
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.007                        -0.007
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.002                        -0.002
      5       Na     1       9.000          9.008                        -0.008
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.010                        -0.010
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.006                        -0.006
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.002                        -0.002
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.009                        -0.009
     18       Na     1       9.000          9.002                        -0.002
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.008                        -0.008
     23       Na     1       9.000          9.011                        -0.011
     24       Na     1       9.000          9.000                         0.000
     25       Na     1       9.000          9.007                        -0.007
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.006                        -0.006
     29       Na     1       9.000          9.004                        -0.004
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.005                        -0.005
     39       Na     1       9.000          9.000                         0.000
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.005                        -0.005
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          8.999                         0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.006                        -0.006
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.001                        -0.001
     57       Na     1       9.000          8.995                         0.005
     58       Na     1       9.000          9.006                        -0.006
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.002                        -0.002
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.006                        -0.006
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.001                        -0.001
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.007                        -0.007
     69       Na     1       9.000          9.007                        -0.007
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                        -0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.000                        -0.000
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.010                        -0.010
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.007                        -0.007
     87       Na     1       9.000          9.003                        -0.003
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.004                        -0.004
     96       Na     1       9.000          9.009                        -0.009
     97       Na     1       9.000          8.999                         0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.999                         0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.008                        -0.008
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.998                         0.002
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.007                        -0.007
    115       Na     1       9.000          9.000                         0.000
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.002                        -0.002
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.001                        -0.001
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.005                        -0.005
    127       Na     1       9.000          8.997                         0.003
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.466
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9391677985        0.0608322015
  Core density on regular grids:             1151.9948806459       -0.0051193541
  Total charge density on r-space grids:        0.0557128474
  Total charge density g-space grids:           0.0557128474


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.550641224584979


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00504974     0.00276810     0.00426480
      2      1      Na          0.00193022    -0.00476922    -0.00367258
      3      1      Na          0.00609943    -0.00122496     0.00409441
      4      1      Na         -0.00454084     0.00329213    -0.00291690
      5      1      Na          0.00036337     0.00028753    -0.00364845
      6      1      Na         -0.00030717    -0.00057350    -0.00222992
      7      1      Na         -0.00113582    -0.00112783    -0.00307102
      8      1      Na          0.00445388    -0.00298211    -0.00018959
      9      1      Na         -0.00204034     0.00545054     0.00329206
     10      1      Na          0.00450305    -0.00447125    -0.00090026
     11      1      Na         -0.00394558     0.00198334     0.00018393
     12      1      Na         -0.00115181     0.00378202    -0.00016603
     13      1      Na         -0.00138470     0.00446391    -0.00184497
     14      1      Na          0.00054907     0.00172063    -0.00431521
     15      1      Na          0.00263298    -0.00046296    -0.00164249
     16      1      Na         -0.00252033     0.00062048    -0.00523845
     17      1      Na          0.00179752     0.00262113     0.00328937
     18      1      Na         -0.00580069     0.00347158    -0.00694522
     19      1      Na          0.00179082    -0.00174075     0.00267480
     20      1      Na         -0.00092817    -0.00311030     0.00352915
     21      1      Na          0.00135644    -0.00041485     0.00455099
     22      1      Na         -0.00342114    -0.00105472     0.00500192
     23      1      Na         -0.00402116    -0.00171861    -0.00320312
     24      1      Na         -0.00291909     0.00207446    -0.00388321
     25      1      Na         -0.00452119    -0.00168131    -0.00084676
     26      1      Na         -0.00498629     0.00349574    -0.00207937
     27      1      Na          0.00276606     0.00373068     0.00300753
     28      1      Na         -0.00589898    -0.00229131    -0.00190861
     29      1      Na         -0.00187848     0.00107209     0.00051101
     30      1      Na         -0.00037154    -0.00209014     0.00451229
     31      1      Na          0.00280053    -0.00122718    -0.00382284
     32      1      Na          0.00049453     0.00042135     0.00373016
     33      1      Na         -0.00441686     0.00173477     0.00063056
     34      1      Na         -0.00469334     0.00415568     0.00056091
     35      1      Na          0.00042575    -0.00208120    -0.00055341
     36      1      Na         -0.00108897    -0.00371394    -0.00253525
     37      1      Na         -0.00135879    -0.00375530     0.00692861
     38      1      Na         -0.00360599     0.00076184     0.00221539
     39      1      Na         -0.00271032     0.00337427    -0.00101478
     40      1      Na          0.00394340    -0.00101464    -0.00379191
     41      1      Na         -0.00360210    -0.00358338     0.00582048
     42      1      Na         -0.00380189    -0.00405781    -0.00176278
     43      1      Na         -0.00245385    -0.00412775    -0.00415578
     44      1      Na         -0.00450026    -0.00178406    -0.00039669
     45      1      Na         -0.00263294    -0.00383560     0.00060410
     46      1      Na          0.00385507    -0.00418796     0.00438907
     47      1      Na          0.00068226    -0.00420059     0.00346743
     48      1      Na          0.00221197    -0.00420606    -0.00195894
     49      1      Na          0.00502972     0.00293953     0.00659103
     50      1      Na         -0.00026324    -0.00342874    -0.00489419
     51      1      Na          0.00060619    -0.00121265    -0.00085204
     52      1      Na          0.00221532     0.00506443     0.00085213
     53      1      Na          0.00221145     0.00461896     0.00494087
     54      1      Na         -0.00191942    -0.00213630    -0.00352490
     55      1      Na          0.00497386     0.00310258    -0.00304210
     56      1      Na          0.00178760     0.00326475    -0.00022885
     57      1      Na          0.00001376     0.00111016    -0.00220939
     58      1      Na          0.00085956     0.00570657    -0.00176576
     59      1      Na         -0.00316308    -0.00085454    -0.00158870
     60      1      Na         -0.00534670     0.00605634     0.00563122
     61      1      Na         -0.00263121    -0.00174986     0.00373210
     62      1      Na          0.00312734    -0.00467182    -0.00288040
     63      1      Na          0.00207359    -0.00344704     0.00496124
     64      1      Na          0.00391422     0.00181767    -0.00272323
     65      1      Na          0.00383683    -0.00401036     0.00215906
     66      1      Na         -0.00212056     0.00116975    -0.00147687
     67      1      Na          0.00141591    -0.00098544     0.00128515
     68      1      Na          0.00009344    -0.00170696     0.00334121
     69      1      Na          0.00307773    -0.00418056    -0.00380409
     70      1      Na          0.00529037    -0.00569868    -0.00013220
     71      1      Na         -0.00139208    -0.00384339     0.00128890
     72      1      Na          0.00045291     0.00258121    -0.00351061
     73      1      Na          0.00147772    -0.00209619     0.00052056
     74      1      Na         -0.00124261    -0.00389961     0.00161744
     75      1      Na          0.00232618    -0.00168587    -0.00399073
     76      1      Na          0.00135973    -0.00082284     0.00537537
     77      1      Na          0.00373309     0.00269037     0.00041150
     78      1      Na         -0.00175261    -0.00242148     0.00296443
     79      1      Na         -0.00552638     0.00395415    -0.00270481
     80      1      Na         -0.00349419    -0.00381697    -0.00293769
     81      1      Na         -0.00242985    -0.00367618    -0.00211022
     82      1      Na          0.00140784     0.00423630    -0.00593076
     83      1      Na         -0.00004992    -0.00173774    -0.00161356
     84      1      Na         -0.00186339     0.00083362    -0.00240728
     85      1      Na         -0.00473379     0.00462926    -0.00249392
     86      1      Na         -0.00632253     0.00297286    -0.00554469
     87      1      Na         -0.00045437     0.00369362    -0.00035542
     88      1      Na         -0.00247610     0.00125645     0.00057824
     89      1      Na          0.00255698     0.00191653    -0.00404490
     90      1      Na          0.00354618     0.00146657     0.00389144
     91      1      Na         -0.00030400    -0.00133310    -0.00281381
     92      1      Na          0.00262178    -0.00361584    -0.00255057
     93      1      Na          0.00620027    -0.00171824     0.00322725
     94      1      Na          0.00318810    -0.00069979     0.00495393
     95      1      Na         -0.00384724    -0.00416001    -0.00112780
     96      1      Na          0.00546992    -0.00389040     0.00069648
     97      1      Na         -0.00178346     0.00236162     0.00418993
     98      1      Na          0.00516190    -0.00130158     0.00214542
     99      1      Na         -0.00009152     0.00077021    -0.00108341
    100      1      Na         -0.00093570     0.00225251    -0.00310170
    101      1      Na         -0.00277584     0.00142634    -0.00378662
    102      1      Na          0.00334563     0.00106965     0.00427349
    103      1      Na         -0.00398136    -0.00397218     0.00439240
    104      1      Na          0.00512943    -0.00488078    -0.00080547
    105      1      Na          0.00294291    -0.00431371    -0.00114392
    106      1      Na         -0.00255922     0.00273870    -0.00394865
    107      1      Na         -0.00455814     0.00395000    -0.00290229
    108      1      Na         -0.00427785     0.00484402     0.00166172
    109      1      Na          0.00122315    -0.00149106    -0.00045027
    110      1      Na          0.00156738    -0.00464088     0.00268198
    111      1      Na          0.00404152     0.00031412    -0.00485089
    112      1      Na         -0.00214578    -0.00084394    -0.00275566
    113      1      Na         -0.00344898    -0.00108012     0.00310657
    114      1      Na          0.00470454     0.00146078    -0.00439821
    115      1      Na         -0.00240283     0.00312531     0.00566084
    116      1      Na         -0.00151186    -0.00000867     0.00282172
    117      1      Na         -0.00096210     0.00506404     0.00465098
    118      1      Na         -0.00062223    -0.00237901    -0.00342352
    119      1      Na         -0.00020836    -0.00065488    -0.00216487
    120      1      Na         -0.00243156     0.00185848    -0.00501400
    121      1      Na          0.00455472    -0.00405976     0.00094000
    122      1      Na         -0.00019574     0.00391115     0.00351731
    123      1      Na         -0.00246198     0.00312504     0.00322108
    124      1      Na          0.00372941    -0.00015227     0.00002092
    125      1      Na          0.00304603    -0.00352920    -0.00111127
    126      1      Na          0.00235136     0.00546745     0.00226519
    127      1      Na          0.00458797     0.00291510    -0.00265106
    128      1      Na          0.00287951     0.00222066    -0.00365785
 SUM OF ATOMIC FORCES          -0.01358677    -0.01305882    -0.01737562     0.02563290

 Centre of mass motion (COM):                            x =        0.0000085218
                                                         y =        0.0000096956
                                                         z =        0.0000082505

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               53
 TIME [fs]                    =                                        26.500000
 CONSERVED QUANTITY [hartree] =                              -0.603733451715E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.49               274.62
 ENERGY DRIFT PER ATOM [K]    =          0.669361330889E+02   0.125019098038E+02
 POTENTIAL ENERGY[hartree]    =         -0.603755064122E+04  -0.603757057647E+04
 KINETIC ENERGY [hartree]     =          0.209528614027E+00   0.204224471759E+00
 TEMPERATURE [K]              =                     347.317              338.524
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4264
              Total number of matrix elements:                            345384
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5397
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4072
              Percentage non-zero blocks:                                  49.32
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5164
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390989488        0.0609010512
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557820629
  Total charge density g-space grids:           0.0557820629

     1 Broy./Diag. 0.10E+00    4.7     0.02075612     -6037.5426443925 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390988250        0.0609011750
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557821867
  Total charge density g-space grids:           0.0557821867

     2 Broy./Diag. 0.10E+00    6.8     0.00019693     -6037.5402800798  2.36E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390981044        0.0609018956
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557829073
  Total charge density g-space grids:           0.0557829073

     3 Broy./Diag. 0.10E+00    7.7     0.00103496     -6037.5424508083 -2.17E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390978532        0.0609021468
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557831585
  Total charge density g-space grids:           0.0557831585

     4 Broy./Diag. 0.10E+00    8.1     0.00028651     -6037.5441265283 -1.68E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390975919        0.0609024081
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557834198
  Total charge density g-space grids:           0.0557834198

     5 Broy./Diag. 0.10E+00    8.7     0.00033091     -6037.5456574944 -1.53E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390976242        0.0609023758
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557833875
  Total charge density g-space grids:           0.0557833875

     6 Broy./Diag. 0.10E+00    9.5     0.00008915     -6037.5464236581 -7.66E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977564        0.0609022436
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832553
  Total charge density g-space grids:           0.0557832553

     7 Broy./Diag. 0.10E+00   10.4     0.00029573     -6037.5469052344 -4.82E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977579        0.0609022421
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832538
  Total charge density g-space grids:           0.0557832538

     8 Broy./Diag. 0.10E+00   11.5     0.00002606     -6037.5476103186 -7.05E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977557        0.0609022443
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832560
  Total charge density g-space grids:           0.0557832560

     9 Broy./Diag. 0.10E+00   12.7     0.00010389     -6037.5477979648 -1.88E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977529        0.0609022471
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832589
  Total charge density g-space grids:           0.0557832589

    10 Broy./Diag. 0.10E+00   14.1     0.00001381     -6037.5480172151 -2.19E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977472        0.0609022528
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832646
  Total charge density g-space grids:           0.0557832646

    11 Broy./Diag. 0.10E+00   14.2     0.00002776     -6037.5480231148 -5.90E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977453        0.0609022547
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832664
  Total charge density g-space grids:           0.0557832664

    12 Broy./Diag. 0.10E+00   14.2     0.00001602     -6037.5480171652  5.95E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977446        0.0609022554
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832672
  Total charge density g-space grids:           0.0557832672

    13 Broy./Diag. 0.10E+00   14.2     0.00000912     -6037.5479916073  2.56E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977461        0.0609022539
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832657
  Total charge density g-space grids:           0.0557832657

    14 Broy./Diag. 0.10E+00   14.2     0.00000612     -6037.5479816096  1.00E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977479        0.0609022521
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832638
  Total charge density g-space grids:           0.0557832638

    15 Broy./Diag. 0.10E+00   14.2     0.00000759     -6037.5479720880  9.52E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977476        0.0609022524
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832641
  Total charge density g-space grids:           0.0557832641

    16 Broy./Diag. 0.10E+00   14.3     0.00000099     -6037.5479566974  1.54E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977465        0.0609022535
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832653
  Total charge density g-space grids:           0.0557832653

    17 Broy./Diag. 0.10E+00   14.2     0.00000294     -6037.5479494359  7.26E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977463        0.0609022537
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832654
  Total charge density g-space grids:           0.0557832654

    18 Broy./Diag. 0.10E+00   14.2     0.00000059     -6037.5479404557  8.98E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977462        0.0609022538
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832656
  Total charge density g-space grids:           0.0557832656

    19 Broy./Diag. 0.10E+00   14.2     0.00000100     -6037.5479377367  2.72E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977462        0.0609022538
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832655
  Total charge density g-space grids:           0.0557832655

    20 Broy./Diag. 0.10E+00   14.1     0.00000063     -6037.5479349946  2.74E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977463        0.0609022537
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832654
  Total charge density g-space grids:           0.0557832654

    21 Broy./Diag. 0.10E+00   14.1     0.00000043     -6037.5479332963  1.70E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977463        0.0609022537
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832654
  Total charge density g-space grids:           0.0557832654

    22 Broy./Diag. 0.10E+00   14.1     0.00000016     -6037.5479327787  5.18E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977464        0.0609022536
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832654
  Total charge density g-space grids:           0.0557832654

    23 Broy./Diag. 0.10E+00   14.2     0.00000022     -6037.5479335803 -8.02E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977464        0.0609022536
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832654
  Total charge density g-space grids:           0.0557832654

    24 Broy./Diag. 0.10E+00   14.2     0.00000002     -6037.5479339295 -3.49E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9390977464        0.0609022536
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832654
  Total charge density g-space grids:           0.0557832654

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.89404503194510
  Hartree energy:                                            3418.68954267990102
  Exchange-correlation energy:                               -901.48296200795539
  Electronic entropic energy:                                  -0.01781474725087
  Fermi energy:                                                 0.04156872726367

  Total energy:                                             -6037.54793392954434

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.008885                             -0.008885
       2     Na       1          8.992511                              0.007489
       3     Na       1          9.002846                             -0.002846
       4     Na       1          8.982959                              0.017041
       5     Na       1          8.998261                              0.001739
       6     Na       1          8.999054                              0.000946
       7     Na       1          8.984529                              0.015471
       8     Na       1          8.987820                              0.012180
       9     Na       1          8.995736                              0.004264
      10     Na       1          8.986841                              0.013159
      11     Na       1          8.989392                              0.010608
      12     Na       1          9.007803                             -0.007803
      13     Na       1          8.993711                              0.006289
      14     Na       1          9.003655                             -0.003655
      15     Na       1          8.988513                              0.011487
      16     Na       1          8.980074                              0.019926
      17     Na       1          9.001671                             -0.001671
      18     Na       1          8.991292                              0.008708
      19     Na       1          9.025221                             -0.025221
      20     Na       1          9.016635                             -0.016635
      21     Na       1          8.978582                              0.021418
      22     Na       1          9.005217                             -0.005217
      23     Na       1          8.985857                              0.014143
      24     Na       1          8.959847                              0.040153
      25     Na       1          9.020348                             -0.020348
      26     Na       1          8.977462                              0.022538
      27     Na       1          9.016865                             -0.016865
      28     Na       1          8.994364                              0.005636
      29     Na       1          9.001370                             -0.001370
      30     Na       1          8.987528                              0.012472
      31     Na       1          9.000124                             -0.000124
      32     Na       1          8.999725                              0.000275
      33     Na       1          8.993740                              0.006260
      34     Na       1          8.993545                              0.006455
      35     Na       1          9.020157                             -0.020157
      36     Na       1          9.005431                             -0.005431
      37     Na       1          9.029636                             -0.029636
      38     Na       1          9.007401                             -0.007401
      39     Na       1          9.015160                             -0.015160
      40     Na       1          8.980992                              0.019008
      41     Na       1          9.022770                             -0.022770
      42     Na       1          8.986900                              0.013100
      43     Na       1          9.013017                             -0.013017
      44     Na       1          8.998020                              0.001980
      45     Na       1          8.988678                              0.011322
      46     Na       1          8.993424                              0.006576
      47     Na       1          9.007522                             -0.007522
      48     Na       1          8.996646                              0.003354
      49     Na       1          9.019793                             -0.019793
      50     Na       1          9.017441                             -0.017441
      51     Na       1          9.004451                             -0.004451
      52     Na       1          9.005558                             -0.005558
      53     Na       1          8.992526                              0.007474
      54     Na       1          9.016913                             -0.016913
      55     Na       1          9.001770                             -0.001770
      56     Na       1          9.013337                             -0.013337
      57     Na       1          9.000180                             -0.000180
      58     Na       1          8.997356                              0.002644
      59     Na       1          9.012697                             -0.012697
      60     Na       1          8.993392                              0.006608
      61     Na       1          8.990857                              0.009143
      62     Na       1          9.008051                             -0.008051
      63     Na       1          9.004130                             -0.004130
      64     Na       1          9.009342                             -0.009342
      65     Na       1          9.009994                             -0.009994
      66     Na       1          8.983386                              0.016614
      67     Na       1          9.001946                             -0.001946
      68     Na       1          8.971976                              0.028024
      69     Na       1          9.003579                             -0.003579
      70     Na       1          8.982761                              0.017239
      71     Na       1          8.991657                              0.008343
      72     Na       1          9.019250                             -0.019250
      73     Na       1          9.017680                             -0.017680
      74     Na       1          8.996191                              0.003809
      75     Na       1          9.013277                             -0.013277
      76     Na       1          8.981481                              0.018519
      77     Na       1          9.009735                             -0.009735
      78     Na       1          8.994738                              0.005262
      79     Na       1          8.998487                              0.001513
      80     Na       1          9.014496                             -0.014496
      81     Na       1          8.975054                              0.024946
      82     Na       1          9.010074                             -0.010074
      83     Na       1          9.001873                             -0.001873
      84     Na       1          9.003529                             -0.003529
      85     Na       1          9.000056                             -0.000056
      86     Na       1          8.999707                              0.000293
      87     Na       1          8.993717                              0.006283
      88     Na       1          9.019605                             -0.019605
      89     Na       1          8.986706                              0.013294
      90     Na       1          8.987274                              0.012726
      91     Na       1          8.992329                              0.007671
      92     Na       1          8.999422                              0.000578
      93     Na       1          8.979917                              0.020083
      94     Na       1          8.983409                              0.016591
      95     Na       1          8.989317                              0.010683
      96     Na       1          9.012544                             -0.012544
      97     Na       1          8.993374                              0.006626
      98     Na       1          9.028185                             -0.028185
      99     Na       1          9.006223                             -0.006223
     100     Na       1          9.013205                             -0.013205
     101     Na       1          9.024445                             -0.024445
     102     Na       1          8.981977                              0.018023
     103     Na       1          8.996763                              0.003237
     104     Na       1          9.008689                             -0.008689
     105     Na       1          8.992280                              0.007720
     106     Na       1          8.990619                              0.009381
     107     Na       1          9.000339                             -0.000339
     108     Na       1          9.002802                             -0.002802
     109     Na       1          9.009775                             -0.009775
     110     Na       1          9.017523                             -0.017523
     111     Na       1          9.004614                             -0.004614
     112     Na       1          9.012324                             -0.012324
     113     Na       1          8.995090                              0.004910
     114     Na       1          8.975878                              0.024122
     115     Na       1          8.990174                              0.009826
     116     Na       1          8.981792                              0.018208
     117     Na       1          9.016638                             -0.016638
     118     Na       1          8.993094                              0.006906
     119     Na       1          9.002205                             -0.002205
     120     Na       1          9.016368                             -0.016368
     121     Na       1          8.998454                              0.001546
     122     Na       1          8.992007                              0.007993
     123     Na       1          9.020060                             -0.020060
     124     Na       1          9.005256                             -0.005256
     125     Na       1          9.017156                             -0.017156
     126     Na       1          9.007383                             -0.007383
     127     Na       1          8.981267                              0.018733
     128     Na       1          8.993339                              0.006661
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.007                        -0.007
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.001                        -0.001
      5       Na     1       9.000          9.008                        -0.008
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.010                        -0.010
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.008                        -0.008
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.009                        -0.009
     18       Na     1       9.000          9.002                        -0.002
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.008                        -0.008
     23       Na     1       9.000          9.011                        -0.011
     24       Na     1       9.000          9.000                         0.000
     25       Na     1       9.000          9.007                        -0.007
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.007                        -0.007
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          9.000                         0.000
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.001                        -0.001
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.005                        -0.005
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.000                         0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.006                        -0.006
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.000                        -0.000
     57       Na     1       9.000          8.995                         0.005
     58       Na     1       9.000          9.006                        -0.006
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.002                        -0.002
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.001                        -0.001
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.007                        -0.007
     69       Na     1       9.000          9.008                        -0.008
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                        -0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.000                        -0.000
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.002                        -0.002
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.010                        -0.010
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.007                        -0.007
     87       Na     1       9.000          9.003                        -0.003
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.004                        -0.004
     96       Na     1       9.000          9.009                        -0.009
     97       Na     1       9.000          8.999                         0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.999                         0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.006                        -0.006
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.008                        -0.008
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.998                         0.002
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.007                        -0.007
    115       Na     1       9.000          8.999                         0.001
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.005                        -0.005
    127       Na     1       9.000          8.997                         0.003
    128       Na     1       9.000          9.005                        -0.005

  Total Charge                                                           -0.466
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390977463        0.0609022537
  Core density on regular grids:             1151.9948810117       -0.0051189883
  Total charge density on r-space grids:        0.0557832654
  Total charge density g-space grids:           0.0557832654


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.547934227209225


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00500302     0.00323642     0.00449892
      2      1      Na          0.00165853    -0.00452878    -0.00342246
      3      1      Na          0.00632126    -0.00097820     0.00450306
      4      1      Na         -0.00531020     0.00388011    -0.00325707
      5      1      Na         -0.00037877     0.00063821    -0.00388374
      6      1      Na         -0.00051883    -0.00033088    -0.00271067
      7      1      Na         -0.00131928    -0.00084144    -0.00341670
      8      1      Na          0.00498212    -0.00263471     0.00018819
      9      1      Na         -0.00155587     0.00503835     0.00358752
     10      1      Na          0.00477318    -0.00534401    -0.00054563
     11      1      Na         -0.00371345     0.00133184     0.00049096
     12      1      Na         -0.00144960     0.00394352    -0.00064195
     13      1      Na         -0.00155621     0.00423147    -0.00138826
     14      1      Na          0.00132333     0.00184157    -0.00511076
     15      1      Na          0.00313487    -0.00147555    -0.00189763
     16      1      Na         -0.00328830     0.00027672    -0.00541095
     17      1      Na          0.00197946     0.00313883     0.00288901
     18      1      Na         -0.00551880     0.00318513     0.00396272
     19      1      Na          0.00152699    -0.00189429     0.00281220
     20      1      Na         -0.00059094    -0.00347751     0.00336009
     21      1      Na          0.00101907    -0.00060859     0.00373636
     22      1      Na         -0.00292266    -0.00122558     0.00518619
     23      1      Na         -0.00464526    -0.00184154    -0.00302541
     24      1      Na         -0.00195823     0.00224426    -0.00393789
     25      1      Na         -0.00408291    -0.00201832    -0.00052425
     26      1      Na         -0.00556627     0.00319547    -0.00260523
     27      1      Na          0.00254178     0.00426343     0.00277881
     28      1      Na         -0.00607220    -0.00246652    -0.00206874
     29      1      Na         -0.00126039     0.00090078     0.00018193
     30      1      Na          0.00017650    -0.00226792     0.00473359
     31      1      Na          0.00299272    -0.00174604    -0.00423319
     32      1      Na          0.00081365     0.00012303     0.00331507
     33      1      Na         -0.00515690     0.00136320     0.00014301
     34      1      Na          0.00516868     0.00457088     0.00092924
     35      1      Na         -0.00026834    -0.00240231    -0.00033658
     36      1      Na         -0.00073397    -0.00322062    -0.00254738
     37      1      Na         -0.00069735    -0.00415965     0.00705067
     38      1      Na         -0.00339710    -0.00000228     0.00200327
     39      1      Na         -0.00290362     0.00362739    -0.00121919
     40      1      Na          0.00457844    -0.00119782    -0.00402471
     41      1      Na         -0.00379443    -0.00376988    -0.00385303
     42      1      Na         -0.00351260    -0.00357173    -0.00144736
     43      1      Na         -0.00217505    -0.00387385    -0.00394001
     44      1      Na         -0.00466268    -0.00146780    -0.00063108
     45      1      Na         -0.00206200    -0.00311564     0.00047779
     46      1      Na          0.00388651    -0.00363489    -0.00539452
     47      1      Na          0.00049597    -0.00439564     0.00416657
     48      1      Na          0.00203318     0.00525353    -0.00216492
     49      1      Na         -0.00514366     0.00317629    -0.00389529
     50      1      Na         -0.00061386    -0.00324136    -0.00497073
     51      1      Na          0.00034753    -0.00136203    -0.00102528
     52      1      Na          0.00178314     0.00539984     0.00040269
     53      1      Na          0.00190440     0.00361150     0.00444928
     54      1      Na         -0.00213682    -0.00228359    -0.00370813
     55      1      Na         -0.00454281     0.00328232    -0.00233711
     56      1      Na          0.00185297     0.00379602    -0.00030715
     57      1      Na         -0.00041342     0.00090512    -0.00200895
     58      1      Na          0.00021729     0.00582592    -0.00232209
     59      1      Na         -0.00338058    -0.00106732    -0.00213496
     60      1      Na         -0.00551949     0.00625290    -0.00514562
     61      1      Na         -0.00239345    -0.00203854     0.00328104
     62      1      Na          0.00285265    -0.00420201    -0.00300881
     63      1      Na          0.00222934    -0.00355687     0.00512565
     64      1      Na          0.00353520     0.00211523    -0.00193142
     65      1      Na          0.00436168    -0.00447936     0.00266461
     66      1      Na         -0.00247346     0.00190577    -0.00236883
     67      1      Na          0.00181008    -0.00060943     0.00047275
     68      1      Na         -0.00031948    -0.00195987     0.00280707
     69      1      Na          0.00282692    -0.00440338    -0.00393029
     70      1      Na          0.00481583    -0.00577387     0.00082115
     71      1      Na         -0.00174007    -0.00418251     0.00047637
     72      1      Na          0.00028645     0.00297235    -0.00340484
     73      1      Na          0.00113964    -0.00250954     0.00013882
     74      1      Na         -0.00096415    -0.00443938     0.00192810
     75      1      Na          0.00265775    -0.00135551    -0.00383938
     76      1      Na          0.00067627    -0.00007357     0.00558265
     77      1      Na          0.00444118     0.00322677    -0.00040709
     78      1      Na         -0.00146473    -0.00257883     0.00353978
     79      1      Na          0.00420372     0.00410190    -0.00176254
     80      1      Na         -0.00363196     0.00548563    -0.00263961
     81      1      Na         -0.00215947    -0.00415470    -0.00273675
     82      1      Na          0.00198476     0.00414060    -0.00556672
     83      1      Na          0.00004087    -0.00116525    -0.00172650
     84      1      Na         -0.00154124     0.00042910    -0.00269801
     85      1      Na         -0.00426399     0.00477794    -0.00225926
     86      1      Na         -0.00610087     0.00277279    -0.00593938
     87      1      Na         -0.00062443     0.00310954    -0.00049960
     88      1      Na         -0.00302540     0.00186993     0.00038845
     89      1      Na          0.00145847     0.00202132    -0.00348632
     90      1      Na          0.00379839     0.00109990     0.00402110
     91      1      Na          0.00000393    -0.00149246    -0.00241305
     92      1      Na          0.00224833    -0.00365170    -0.00279633
     93      1      Na          0.00642435    -0.00190957     0.00397359
     94      1      Na          0.00342101    -0.00102110    -0.00501079
     95      1      Na         -0.00348740    -0.00428414    -0.00160175
     96      1      Na          0.00531729    -0.00401674     0.00087793
     97      1      Na         -0.00113301     0.00217858     0.00474572
     98      1      Na          0.00506081    -0.00161821     0.00245214
     99      1      Na         -0.00005529     0.00039043    -0.00113090
    100      1      Na         -0.00116571     0.00269851    -0.00327554
    101      1      Na         -0.00228030     0.00181388    -0.00353132
    102      1      Na          0.00291726     0.00142926     0.00446741
    103      1      Na         -0.00414989    -0.00355622     0.00461778
    104      1      Na          0.00488990    -0.00463584    -0.00100421
    105      1      Na          0.00200558    -0.00458876    -0.00137160
    106      1      Na         -0.00194993     0.00255941    -0.00448374
    107      1      Na          0.00514648     0.00478059    -0.00342112
    108      1      Na         -0.00353371     0.00425007     0.00186792
    109      1      Na          0.00151289    -0.00169477    -0.00125218
    110      1      Na          0.00105028    -0.00436875     0.00217448
    111      1      Na          0.00355366     0.00081842    -0.00461888
    112      1      Na         -0.00330199    -0.00123831    -0.00243213
    113      1      Na         -0.00189006    -0.00135758     0.00327898
    114      1      Na          0.00453343     0.00160966    -0.00473663
    115      1      Na         -0.00120690     0.00253859    -0.00306931
    116      1      Na         -0.00187508    -0.00016675     0.00337687
    117      1      Na         -0.00114784     0.00545463     0.00486460
    118      1      Na         -0.00093775    -0.00273980    -0.00357159
    119      1      Na         -0.00024013    -0.00100535    -0.00170649
    120      1      Na         -0.00292296     0.00221651    -0.00517943
    121      1      Na          0.00430584    -0.00385536     0.00059860
    122      1      Na         -0.00040392     0.00427688     0.00339378
    123      1      Na         -0.00258873     0.00348079     0.00337019
    124      1      Na          0.00362339    -0.00084069     0.00032130
    125      1      Na          0.00354219    -0.00409042    -0.00050584
    126      1      Na          0.00192457    -0.00412701     0.00180898
    127      1      Na          0.00487982     0.00345424    -0.00224787
    128      1      Na          0.00264438     0.00242815    -0.00383522
 SUM OF ATOMIC FORCES           0.00484305    -0.00524700    -0.06961097     0.06997623

 Centre of mass motion (COM):                            x =        0.0000084609
                                                         y =        0.0000096101
                                                         z =        0.0000080395

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               54
 TIME [fs]                    =                                        27.000000
 CONSERVED QUANTITY [hartree] =                              -0.603733216770E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.60               275.16
 ENERGY DRIFT PER ATOM [K]    =          0.727322020630E+02   0.136172855864E+02
 POTENTIAL ENERGY[hartree]    =         -0.603754793423E+04  -0.603757015717E+04
 KINETIC ENERGY [hartree]     =          0.207008905856E+00   0.204276035353E+00
 TEMPERATURE [K]              =                     343.140              338.610
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4270
              Total number of matrix elements:                            345870
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5405
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4078
              Percentage non-zero blocks:                                  49.39
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5172
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390295954        0.0609704046
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558530073
  Total charge density g-space grids:           0.0558530073

     1 Broy./Diag. 0.10E+00    4.7     0.02125186     -6037.5398556142 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390293114        0.0609706886
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558532913
  Total charge density g-space grids:           0.0558532913

     2 Broy./Diag. 0.10E+00    6.8     0.00019183     -6037.5061863636  3.37E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390275537        0.0609724463
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558550490
  Total charge density g-space grids:           0.0558550490

     3 Broy./Diag. 0.10E+00    7.7     0.00114457     -6037.5231740714 -1.70E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390270371        0.0609729629
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558555656
  Total charge density g-space grids:           0.0558555656

     4 Broy./Diag. 0.10E+00    8.1     0.00024866     -6037.5345249792 -1.14E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390265348        0.0609734652
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558560679
  Total charge density g-space grids:           0.0558560679

     5 Broy./Diag. 0.10E+00    8.7     0.00027349     -6037.5417010764 -7.18E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390266372        0.0609733628
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558559655
  Total charge density g-space grids:           0.0558559655

     6 Broy./Diag. 0.10E+00    9.5     0.00014916     -6037.5436642815 -1.96E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390269094        0.0609730906
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558556934
  Total charge density g-space grids:           0.0558556934

     7 Broy./Diag. 0.10E+00   10.4     0.00033661     -6037.5426507713  1.01E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390269111        0.0609730889
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558556917
  Total charge density g-space grids:           0.0558556917

     8 Broy./Diag. 0.10E+00   11.5     0.00004230     -6037.5434959337 -8.45E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390269002        0.0609730998
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557025
  Total charge density g-space grids:           0.0558557025

     9 Broy./Diag. 0.10E+00   12.7     0.00012812     -6037.5439171964 -4.21E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268929        0.0609731071
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557098
  Total charge density g-space grids:           0.0558557098

    10 Broy./Diag. 0.10E+00   14.1     0.00001379     -6037.5441582076 -2.41E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268776        0.0609731224
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557252
  Total charge density g-space grids:           0.0558557252

    11 Broy./Diag. 0.10E+00   14.2     0.00002812     -6037.5442471274 -8.89E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268727        0.0609731273
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557301
  Total charge density g-space grids:           0.0558557301

    12 Broy./Diag. 0.10E+00   14.2     0.00001638     -6037.5442087882  3.83E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268708        0.0609731292
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557319
  Total charge density g-space grids:           0.0558557319

    13 Broy./Diag. 0.10E+00   14.2     0.00000926     -6037.5441301805  7.86E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268754        0.0609731246
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557274
  Total charge density g-space grids:           0.0558557274

    14 Broy./Diag. 0.10E+00   14.2     0.00000509     -6037.5440540209  7.62E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268809        0.0609731191
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557218
  Total charge density g-space grids:           0.0558557218

    15 Broy./Diag. 0.10E+00   14.2     0.00000628     -6037.5439766896  7.73E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268800        0.0609731200
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557227
  Total charge density g-space grids:           0.0558557227

    16 Broy./Diag. 0.10E+00   14.2     0.00000102     -6037.5439431976  3.35E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268765        0.0609731235
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557262
  Total charge density g-space grids:           0.0558557262

    17 Broy./Diag. 0.10E+00   14.2     0.00000328     -6037.5439711782 -2.80E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268763        0.0609731237
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557265
  Total charge density g-space grids:           0.0558557265

    18 Broy./Diag. 0.10E+00   14.2     0.00000055     -6037.5439752649 -4.09E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268760        0.0609731240
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557267
  Total charge density g-space grids:           0.0558557267

    19 Broy./Diag. 0.10E+00   14.1     0.00000088     -6037.5439743987  8.66E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268765        0.0609731235
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557263
  Total charge density g-space grids:           0.0558557263

    20 Broy./Diag. 0.10E+00   14.1     0.00000054     -6037.5439679147  6.48E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268768        0.0609731232
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557259
  Total charge density g-space grids:           0.0558557259

    21 Broy./Diag. 0.10E+00   14.1     0.00000036     -6037.5439624453  5.47E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268768        0.0609731232
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557260
  Total charge density g-space grids:           0.0558557260

    22 Broy./Diag. 0.10E+00   14.1     0.00000014     -6037.5439621566  2.89E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268767        0.0609731233
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557260
  Total charge density g-space grids:           0.0558557260

    23 Broy./Diag. 0.10E+00   14.1     0.00000024     -6037.5439647340 -2.58E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268767        0.0609731233
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557260
  Total charge density g-space grids:           0.0558557260

    24 Broy./Diag. 0.10E+00   14.1     0.00000003     -6037.5439659279 -1.19E-06

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9390268767        0.0609731233
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557260
  Total charge density g-space grids:           0.0558557260

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.90322957355966
  Hartree energy:                                            3418.68591631517484
  Exchange-correlation energy:                               -901.48462632501366
  Electronic entropic energy:                                  -0.01774060570746
  Fermi energy:                                                 0.04155696340211

  Total energy:                                             -6037.54396592787543

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.008923                             -0.008923
       2     Na       1          8.992498                              0.007502
       3     Na       1          9.002926                             -0.002926
       4     Na       1          8.980122                              0.019878
       5     Na       1          8.998662                              0.001338
       6     Na       1          9.002399                             -0.002399
       7     Na       1          8.983910                              0.016090
       8     Na       1          8.986951                              0.013049
       9     Na       1          8.995442                              0.004558
      10     Na       1          8.986282                              0.013718
      11     Na       1          8.988941                              0.011059
      12     Na       1          9.007389                             -0.007389
      13     Na       1          8.999057                              0.000943
      14     Na       1          9.004262                             -0.004262
      15     Na       1          8.990836                              0.009164
      16     Na       1          8.981300                              0.018700
      17     Na       1          9.001309                             -0.001309
      18     Na       1          8.991498                              0.008502
      19     Na       1          9.025114                             -0.025114
      20     Na       1          9.016588                             -0.016588
      21     Na       1          8.978401                              0.021599
      22     Na       1          9.010219                             -0.010219
      23     Na       1          8.984718                              0.015282
      24     Na       1          8.959529                              0.040471
      25     Na       1          9.020764                             -0.020764
      26     Na       1          8.977396                              0.022604
      27     Na       1          9.017040                             -0.017040
      28     Na       1          8.994705                              0.005295
      29     Na       1          9.000983                             -0.000983
      30     Na       1          8.988015                              0.011985
      31     Na       1          9.002869                             -0.002869
      32     Na       1          8.998997                              0.001003
      33     Na       1          8.993689                              0.006311
      34     Na       1          8.993267                              0.006733
      35     Na       1          9.022849                             -0.022849
      36     Na       1          9.005293                             -0.005293
      37     Na       1          9.025628                             -0.025628
      38     Na       1          9.006919                             -0.006919
      39     Na       1          9.015051                             -0.015051
      40     Na       1          8.980640                              0.019360
      41     Na       1          9.021598                             -0.021598
      42     Na       1          8.986779                              0.013221
      43     Na       1          9.013258                             -0.013258
      44     Na       1          8.998401                              0.001599
      45     Na       1          8.989527                              0.010473
      46     Na       1          8.996753                              0.003247
      47     Na       1          9.004016                             -0.004016
      48     Na       1          8.997297                              0.002703
      49     Na       1          9.021030                             -0.021030
      50     Na       1          9.017235                             -0.017235
      51     Na       1          9.004899                             -0.004899
      52     Na       1          9.005848                             -0.005848
      53     Na       1          8.992671                              0.007329
      54     Na       1          9.017212                             -0.017212
      55     Na       1          8.996754                              0.003246
      56     Na       1          9.013812                             -0.013812
      57     Na       1          8.999935                              0.000065
      58     Na       1          8.997353                              0.002647
      59     Na       1          9.012794                             -0.012794
      60     Na       1          8.992409                              0.007591
      61     Na       1          8.990252                              0.009748
      62     Na       1          9.008056                             -0.008056
      63     Na       1          9.003955                             -0.003955
      64     Na       1          9.009488                             -0.009488
      65     Na       1          9.010277                             -0.010277
      66     Na       1          8.983298                              0.016702
      67     Na       1          9.002304                             -0.002304
      68     Na       1          8.971763                              0.028237
      69     Na       1          9.003205                             -0.003205
      70     Na       1          8.982244                              0.017756
      71     Na       1          8.991961                              0.008039
      72     Na       1          9.019118                             -0.019118
      73     Na       1          9.018237                             -0.018237
      74     Na       1          8.996202                              0.003798
      75     Na       1          9.013823                             -0.013823
      76     Na       1          8.976537                              0.023463
      77     Na       1          9.014714                             -0.014714
      78     Na       1          8.995403                              0.004597
      79     Na       1          8.998549                              0.001451
      80     Na       1          9.014472                             -0.014472
      81     Na       1          8.974802                              0.025198
      82     Na       1          9.010111                             -0.010111
      83     Na       1          9.002206                             -0.002206
      84     Na       1          9.007623                             -0.007623
      85     Na       1          8.998585                              0.001415
      86     Na       1          8.999143                              0.000857
      87     Na       1          8.993123                              0.006877
      88     Na       1          9.019394                             -0.019394
      89     Na       1          8.986739                              0.013261
      90     Na       1          8.986672                              0.013328
      91     Na       1          8.992279                              0.007721
      92     Na       1          8.999644                              0.000356
      93     Na       1          8.980374                              0.019626
      94     Na       1          8.983247                              0.016753
      95     Na       1          8.989266                              0.010734
      96     Na       1          9.012572                             -0.012572
      97     Na       1          8.993994                              0.006006
      98     Na       1          9.027958                             -0.027958
      99     Na       1          9.006199                             -0.006199
     100     Na       1          9.012833                             -0.012833
     101     Na       1          9.025431                             -0.025431
     102     Na       1          8.981878                              0.018122
     103     Na       1          8.996909                              0.003091
     104     Na       1          9.007743                             -0.007743
     105     Na       1          8.992858                              0.007142
     106     Na       1          8.990552                              0.009448
     107     Na       1          9.000615                             -0.000615
     108     Na       1          9.002964                             -0.002964
     109     Na       1          9.010563                             -0.010563
     110     Na       1          9.010860                             -0.010860
     111     Na       1          9.004966                             -0.004966
     112     Na       1          9.013097                             -0.013097
     113     Na       1          8.995262                              0.004738
     114     Na       1          8.975665                              0.024335
     115     Na       1          8.986104                              0.013896
     116     Na       1          8.982027                              0.017973
     117     Na       1          9.017033                             -0.017033
     118     Na       1          8.993719                              0.006281
     119     Na       1          9.003517                             -0.003517
     120     Na       1          9.016058                             -0.016058
     121     Na       1          8.997942                              0.002058
     122     Na       1          8.991973                              0.008027
     123     Na       1          9.020301                             -0.020301
     124     Na       1          9.005527                             -0.005527
     125     Na       1          9.016809                             -0.016809
     126     Na       1          9.003708                             -0.003708
     127     Na       1          8.981109                              0.018891
     128     Na       1          8.993223                              0.006777
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.007                        -0.007
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.001                        -0.001
      5       Na     1       9.000          9.008                        -0.008
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.010                        -0.010
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.009                        -0.009
     18       Na     1       9.000          9.002                        -0.002
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.008                        -0.008
     23       Na     1       9.000          9.011                        -0.011
     24       Na     1       9.000          9.000                         0.000
     25       Na     1       9.000          9.007                        -0.007
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.007                        -0.007
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.005                        -0.005
     39       Na     1       9.000          9.000                         0.000
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.000                        -0.000
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.005                        -0.005
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.001                        -0.001
     48       Na     1       9.000          9.000                         0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.006                        -0.006
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.000                        -0.000
     57       Na     1       9.000          8.994                         0.006
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.002                        -0.002
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.005                        -0.005
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.001                        -0.001
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.007                        -0.007
     69       Na     1       9.000          9.008                        -0.008
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                        -0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.000                        -0.000
     76       Na     1       9.000          9.002                        -0.002
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.002                        -0.002
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.006                        -0.006
     83       Na     1       9.000          9.010                        -0.010
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.003                        -0.003
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.004                        -0.004
     96       Na     1       9.000          9.009                        -0.009
     97       Na     1       9.000          8.999                         0.001
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.999                         0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.006                        -0.006
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.008                        -0.008
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.007                        -0.007
    115       Na     1       9.000          8.998                         0.002
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.001                        -0.001
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.005                        -0.005
    127       Na     1       9.000          8.997                         0.003
    128       Na     1       9.000          9.006                        -0.006

  Total Charge                                                           -0.467
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390268767        0.0609731233
  Core density on regular grids:             1151.9948826027       -0.0051173973
  Total charge density on r-space grids:        0.0558557260
  Total charge density g-space grids:           0.0558557260


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.543966063433800


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00424904     0.00358821     0.00464240
      2      1      Na          0.00135937    -0.00427452    -0.00317428
      3      1      Na          0.00653518    -0.00070312     0.00494278
      4      1      Na         -0.00664054     0.00493908    -0.00364391
      5      1      Na         -0.00118776     0.00093748     0.00560253
      6      1      Na         -0.00083089     0.00008017    -0.00293186
      7      1      Na         -0.00154299    -0.00053702    -0.00379409
      8      1      Na          0.00548906    -0.00239834     0.00055884
      9      1      Na         -0.00111754     0.00461003     0.00388178
     10      1      Na          0.00491491     0.00373574    -0.00019264
     11      1      Na         -0.00352346     0.00174718     0.00075530
     12      1      Na         -0.00175203     0.00412682    -0.00113175
     13      1      Na         -0.00172965     0.00401942    -0.00110137
     14      1      Na          0.00183646     0.00209528    -0.00547585
     15      1      Na          0.00343875    -0.00239110    -0.00185103
     16      1      Na         -0.00405859     0.00018624    -0.00570021
     17      1      Na          0.00215818     0.00364991     0.00246657
     18      1      Na         -0.00521414     0.00290594     0.00373294
     19      1      Na          0.00127398    -0.00202471     0.00294805
     20      1      Na         -0.00025659    -0.00385396     0.00314361
     21      1      Na          0.00070213    -0.00079782     0.00304956
     22      1      Na         -0.00251649    -0.00129429     0.00516112
     23      1      Na          0.00478045    -0.00195452    -0.00276775
     24      1      Na         -0.00098441     0.00243777    -0.00393624
     25      1      Na         -0.00371805    -0.00227741    -0.00025388
     26      1      Na         -0.00619460     0.00288099    -0.00312819
     27      1      Na          0.00232742     0.00479858     0.00255729
     28      1      Na         -0.00630597    -0.00270632    -0.00219285
     29      1      Na         -0.00066808     0.00069819    -0.00021917
     30      1      Na          0.00081625    -0.00241707     0.00494992
     31      1      Na          0.00328064    -0.00236391    -0.00447563
     32      1      Na          0.00112194    -0.00018002     0.00293758
     33      1      Na          0.00363724     0.00095371    -0.00036147
     34      1      Na          0.00511140     0.00490715     0.00134447
     35      1      Na         -0.00080080    -0.00283160    -0.00027692
     36      1      Na         -0.00013528    -0.00280208    -0.00260119
     37      1      Na          0.00037085    -0.00498020    -0.00277963
     38      1      Na         -0.00313621    -0.00081088     0.00171720
     39      1      Na         -0.00307278    -0.00593655    -0.00136598
     40      1      Na          0.00518439    -0.00137281    -0.00420487
     41      1      Na         -0.00351094    -0.00403306    -0.00285910
     42      1      Na         -0.00325988    -0.00312616    -0.00113846
     43      1      Na         -0.00192955    -0.00360285    -0.00367772
     44      1      Na         -0.00486810    -0.00116936    -0.00085424
     45      1      Na         -0.00140808    -0.00238685     0.00028945
     46      1      Na          0.00413313    -0.00318302    -0.00500915
     47      1      Na         -0.00017110    -0.00477806     0.00526658
     48      1      Na          0.00175917     0.00452235    -0.00222084
     49      1      Na         -0.00436126     0.00329935    -0.00358196
     50      1      Na         -0.00091594    -0.00304146    -0.00507284
     51      1      Na          0.00007962    -0.00152395    -0.00119280
     52      1      Na          0.00136312     0.00567135    -0.00004123
     53      1      Na          0.00165152     0.00277596     0.00396740
     54      1      Na         -0.00232418    -0.00245821    -0.00382119
     55      1      Na         -0.00348131     0.00295943    -0.00148847
     56      1      Na          0.00219220     0.00420104    -0.00010852
     57      1      Na         -0.00086838     0.00071795    -0.00178877
     58      1      Na         -0.00051796     0.00604523    -0.00297655
     59      1      Na         -0.00369465    -0.00127316    -0.00270149
     60      1      Na         -0.00606624     0.00683916    -0.00462629
     61      1      Na         -0.00214709    -0.00234620     0.00281578
     62      1      Na          0.00261556    -0.00377472    -0.00309255
     63      1      Na          0.00242967    -0.00364477     0.00533553
     64      1      Na          0.00316785     0.00243147    -0.00222817
     65      1      Na          0.00493785    -0.00500890     0.00320599
     66      1      Na         -0.00263773     0.00225119    -0.00290764
     67      1      Na          0.00215531    -0.00090293    -0.00001833
     68      1      Na         -0.00074843    -0.00225700     0.00216391
     69      1      Na          0.00258517    -0.00460789    -0.00411953
     70      1      Na          0.00441768    -0.00588155     0.00176588
     71      1      Na         -0.00205553     0.00491160    -0.00036472
     72      1      Na          0.00011576     0.00336323    -0.00324017
     73      1      Na          0.00091773    -0.00190915    -0.00014035
     74      1      Na         -0.00065950    -0.00495207     0.00228133
     75      1      Na          0.00296511    -0.00105784    -0.00362812
     76      1      Na          0.00143179     0.00078892     0.00541258
     77      1      Na         -0.00546150     0.00375285    -0.00108850
     78      1      Na         -0.00117915    -0.00276673     0.00418557
     79      1      Na          0.00408332     0.00426308    -0.00120912
     80      1      Na         -0.00373979     0.00460294    -0.00233715
     81      1      Na         -0.00194985    -0.00453886    -0.00345070
     82      1      Na          0.00270237     0.00395776    -0.00520608
     83      1      Na          0.00016579    -0.00163977    -0.00188261
     84      1      Na         -0.00130894     0.00012554    -0.00285574
     85      1      Na         -0.00381669    -0.00541614    -0.00198358
     86      1      Na         -0.00588738     0.00254544    -0.00629669
     87      1      Na         -0.00077945     0.00253829    -0.00066373
     88      1      Na         -0.00334046     0.00220471     0.00016764
     89      1      Na          0.00080721     0.00156269    -0.00305782
     90      1      Na          0.00400175     0.00078328     0.00424544
     91      1      Na          0.00080216    -0.00213137    -0.00235574
     92      1      Na          0.00215773    -0.00379659    -0.00295683
     93      1      Na          0.00669494    -0.00209058     0.00479077
     94      1      Na         -0.00675323    -0.00134793    -0.00452055
     95      1      Na         -0.00308376    -0.00441007    -0.00208843
     96      1      Na          0.00514557    -0.00413671     0.00106145
     97      1      Na         -0.00149315     0.00196130     0.00532672
     98      1      Na          0.00491852    -0.00196165     0.00280122
     99      1      Na         -0.00020884     0.00010194    -0.00131619
    100      1      Na         -0.00135285     0.00313353    -0.00350246
    101      1      Na         -0.00188396     0.00216270    -0.00335140
    102      1      Na          0.00243418     0.00173351    -0.00525349
    103      1      Na         -0.00432814    -0.00316891     0.00481493
    104      1      Na          0.00462836    -0.00439632    -0.00116164
    105      1      Na          0.00098178     0.00475453    -0.00152051
    106      1      Na         -0.00229555     0.00228409    -0.00500754
    107      1      Na          0.00485935     0.00558804    -0.00393359
    108      1      Na         -0.00287051     0.00381851     0.00199056
    109      1      Na          0.00132639    -0.00184811    -0.00156026
    110      1      Na         -0.00024572    -0.00356063     0.00153901
    111      1      Na          0.00313074     0.00135333    -0.00442340
    112      1      Na         -0.00391338    -0.00178683    -0.00271606
    113      1      Na         -0.00088313    -0.00108730     0.00337622
    114      1      Na          0.00437806     0.00178447    -0.00509915
    115      1      Na          0.00001573     0.00171924    -0.00244096
    116      1      Na         -0.00224926    -0.00035409     0.00389604
    117      1      Na         -0.00136121     0.00587231     0.00502540
    118      1      Na         -0.00130437    -0.00310457    -0.00378062
    119      1      Na         -0.00040638    -0.00129360    -0.00216182
    120      1      Na         -0.00345755     0.00257012    -0.00539010
    121      1      Na          0.00407248    -0.00359290     0.00026014
    122      1      Na         -0.00059399     0.00465925     0.00326229
    123      1      Na         -0.00269902     0.00393659     0.00353021
    124      1      Na          0.00344774    -0.00151304     0.00062900
    125      1      Na          0.00288175    -0.00420997    -0.00024760
    126      1      Na          0.00098612    -0.00343263     0.00119522
    127      1      Na          0.00524467     0.00400383    -0.00187623
    128      1      Na          0.00242629     0.00260219    -0.00394612
 SUM OF ATOMIC FORCES          -0.00006104     0.00103940    -0.08210814     0.08211474

 Centre of mass motion (COM):                            x =        0.0000084150
                                                         y =        0.0000095393
                                                         z =        0.0000076944

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               55
 TIME [fs]                    =                                        27.500000
 CONSERVED QUANTITY [hartree] =                              -0.603732856113E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.31               275.67
 ENERGY DRIFT PER ATOM [K]    =          0.816295859539E+02   0.148538728658E+02
 POTENTIAL ENERGY[hartree]    =         -0.603754396606E+04  -0.603756968097E+04
 KINETIC ENERGY [hartree]     =          0.203956633899E+00   0.204270228054E+00
 TEMPERATURE [K]              =                     338.080              338.600
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4273
              Total number of matrix elements:                            346113
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5409
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4081
              Percentage non-zero blocks:                                  49.43
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5176
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389818856        0.0610181144
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559027954
  Total charge density g-space grids:           0.0559027954

     1 Broy./Diag. 0.10E+00    4.7     0.02056079     -6037.5379273491 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389817610        0.0610182390
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559029200
  Total charge density g-space grids:           0.0559029200

     2 Broy./Diag. 0.10E+00    6.8     0.00025153     -6037.5274153026  1.05E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389811026        0.0610188974
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559035784
  Total charge density g-space grids:           0.0559035784

     3 Broy./Diag. 0.10E+00    7.7     0.00119647     -6037.5324667456 -5.05E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389808397        0.0610191603
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559038414
  Total charge density g-space grids:           0.0559038414

     4 Broy./Diag. 0.10E+00    8.1     0.00026153     -6037.5365606548 -4.09E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389805316        0.0610194684
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559041494
  Total charge density g-space grids:           0.0559041494

     5 Broy./Diag. 0.10E+00    8.7     0.00032771     -6037.5397438703 -3.18E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389805576        0.0610194424
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559041235
  Total charge density g-space grids:           0.0559041235

     6 Broy./Diag. 0.10E+00    9.5     0.00007624     -6037.5408693210 -1.13E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806905        0.0610193095
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039906
  Total charge density g-space grids:           0.0559039906

     7 Broy./Diag. 0.10E+00   10.4     0.00028705     -6037.5409725057 -1.03E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806952        0.0610193048
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039858
  Total charge density g-space grids:           0.0559039858

     8 Broy./Diag. 0.10E+00   11.5     0.00002545     -6037.5415826062 -6.10E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389807012        0.0610192988
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039799
  Total charge density g-space grids:           0.0559039799

     9 Broy./Diag. 0.10E+00   12.7     0.00006598     -6037.5417150477 -1.32E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806953        0.0610193047
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039858
  Total charge density g-space grids:           0.0559039858

    10 Broy./Diag. 0.10E+00   14.1     0.00002663     -6037.5418544020 -1.39E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806895        0.0610193105
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039915
  Total charge density g-space grids:           0.0559039915

    11 Broy./Diag. 0.10E+00   14.2     0.00002407     -6037.5419008722 -4.65E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806864        0.0610193136
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039947
  Total charge density g-space grids:           0.0559039947

    12 Broy./Diag. 0.10E+00   14.2     0.00001363     -6037.5418953179  5.55E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806840        0.0610193160
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039971
  Total charge density g-space grids:           0.0559039971

    13 Broy./Diag. 0.10E+00   14.2     0.00001329     -6037.5418555703  3.97E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806852        0.0610193148
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039959
  Total charge density g-space grids:           0.0559039959

    14 Broy./Diag. 0.10E+00   14.2     0.00000322     -6037.5418254128  3.02E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806887        0.0610193113
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039924
  Total charge density g-space grids:           0.0559039924

    15 Broy./Diag. 0.10E+00   14.2     0.00000948     -6037.5418056899  1.97E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806884        0.0610193116
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039927
  Total charge density g-space grids:           0.0559039927

    16 Broy./Diag. 0.10E+00   14.2     0.00000078     -6037.5417844333  2.13E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806870        0.0610193130
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039940
  Total charge density g-space grids:           0.0559039940

    17 Broy./Diag. 0.10E+00   14.2     0.00000301     -6037.5417866790 -2.25E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806867        0.0610193133
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039944
  Total charge density g-space grids:           0.0559039944

    18 Broy./Diag. 0.10E+00   14.2     0.00000079     -6037.5417823934  4.29E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806864        0.0610193136
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039947
  Total charge density g-space grids:           0.0559039947

    19 Broy./Diag. 0.10E+00   14.1     0.00000076     -6037.5417800920  2.30E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806865        0.0610193135
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039945
  Total charge density g-space grids:           0.0559039945

    20 Broy./Diag. 0.10E+00   14.1     0.00000063     -6037.5417765490  3.54E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806867        0.0610193133
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039943
  Total charge density g-space grids:           0.0559039943

    21 Broy./Diag. 0.10E+00   14.2     0.00000068     -6037.5417733397  3.21E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806867        0.0610193133
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039943
  Total charge density g-space grids:           0.0559039943

    22 Broy./Diag. 0.10E+00   14.1     0.00000010     -6037.5417722222  1.12E-06

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:      -1151.9389806867        0.0610193133
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039943
  Total charge density g-space grids:           0.0559039943

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.91159642244111
  Hartree energy:                                            3418.68150845610808
  Exchange-correlation energy:                               -901.48646976298551
  Electronic entropic energy:                                  -0.01766245130050
  Fermi energy:                                                 0.04153797546571

  Total energy:                                             -6037.54177222219732

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.006020                             -0.006020
       2     Na       1          8.991373                              0.008627
       3     Na       1          9.005121                             -0.005121
       4     Na       1          8.981952                              0.018048
       5     Na       1          8.997707                              0.002293
       6     Na       1          9.001539                             -0.001539
       7     Na       1          8.984619                              0.015381
       8     Na       1          8.986673                              0.013327
       9     Na       1          8.996115                              0.003885
      10     Na       1          8.983155                              0.016845
      11     Na       1          8.989251                              0.010749
      12     Na       1          9.007683                             -0.007683
      13     Na       1          8.999237                              0.000763
      14     Na       1          9.004229                             -0.004229
      15     Na       1          8.990545                              0.009455
      16     Na       1          8.979486                              0.020514
      17     Na       1          9.000004                             -0.000004
      18     Na       1          8.992276                              0.007724
      19     Na       1          9.027984                             -0.027984
      20     Na       1          9.015901                             -0.015901
      21     Na       1          8.978495                              0.021505
      22     Na       1          9.009620                             -0.009620
      23     Na       1          8.984613                              0.015387
      24     Na       1          8.961314                              0.038686
      25     Na       1          9.008387                             -0.008387
      26     Na       1          8.978270                              0.021730
      27     Na       1          9.019393                             -0.019393
      28     Na       1          8.994559                              0.005441
      29     Na       1          9.000615                             -0.000615
      30     Na       1          8.987685                              0.012315
      31     Na       1          9.005010                             -0.005010
      32     Na       1          9.000154                             -0.000154
      33     Na       1          8.994611                              0.005389
      34     Na       1          8.994010                              0.005990
      35     Na       1          9.024497                             -0.024497
      36     Na       1          9.005346                             -0.005346
      37     Na       1          9.025573                             -0.025573
      38     Na       1          9.007357                             -0.007357
      39     Na       1          9.014478                             -0.014478
      40     Na       1          8.984289                              0.015711
      41     Na       1          9.024250                             -0.024250
      42     Na       1          8.986856                              0.013144
      43     Na       1          9.011093                             -0.011093
      44     Na       1          8.998003                              0.001997
      45     Na       1          8.989803                              0.010197
      46     Na       1          8.995811                              0.004189
      47     Na       1          9.003237                             -0.003237
      48     Na       1          8.997529                              0.002471
      49     Na       1          9.021530                             -0.021530
      50     Na       1          9.018408                             -0.018408
      51     Na       1          9.005228                             -0.005228
      52     Na       1          9.006439                             -0.006439
      53     Na       1          8.992990                              0.007010
      54     Na       1          9.017262                             -0.017262
      55     Na       1          8.997092                              0.002908
      56     Na       1          9.013677                             -0.013677
      57     Na       1          9.000913                             -0.000913
      58     Na       1          8.984428                              0.015572
      59     Na       1          9.014134                             -0.014134
      60     Na       1          8.988819                              0.011181
      61     Na       1          8.990893                              0.009107
      62     Na       1          9.008464                             -0.008464
      63     Na       1          9.003824                             -0.003824
      64     Na       1          9.009665                             -0.009665
      65     Na       1          9.007552                             -0.007552
      66     Na       1          8.984232                              0.015768
      67     Na       1          9.008471                             -0.008471
      68     Na       1          8.973847                              0.026153
      69     Na       1          9.003536                             -0.003536
      70     Na       1          8.982134                              0.017866
      71     Na       1          8.992456                              0.007544
      72     Na       1          9.021310                             -0.021310
      73     Na       1          9.017937                             -0.017937
      74     Na       1          8.996573                              0.003427
      75     Na       1          9.014051                             -0.014051
      76     Na       1          8.976741                              0.023259
      77     Na       1          9.014896                             -0.014896
      78     Na       1          8.995940                              0.004060
      79     Na       1          8.997906                              0.002094
      80     Na       1          9.014745                             -0.014745
      81     Na       1          8.974414                              0.025586
      82     Na       1          9.009973                             -0.009973
      83     Na       1          9.002239                             -0.002239
      84     Na       1          9.010257                             -0.010257
      85     Na       1          8.997649                              0.002351
      86     Na       1          8.998695                              0.001305
      87     Na       1          8.993343                              0.006657
      88     Na       1          9.019520                             -0.019520
      89     Na       1          8.988050                              0.011950
      90     Na       1          8.985979                              0.014021
      91     Na       1          8.998806                              0.001194
      92     Na       1          8.992137                              0.007863
      93     Na       1          8.980255                              0.019745
      94     Na       1          8.983795                              0.016205
      95     Na       1          8.989003                              0.010997
      96     Na       1          9.013192                             -0.013192
      97     Na       1          8.981901                              0.018099
      98     Na       1          9.028429                             -0.028429
      99     Na       1          9.008261                             -0.008261
     100     Na       1          9.012734                             -0.012734
     101     Na       1          9.024059                             -0.024059
     102     Na       1          8.981365                              0.018635
     103     Na       1          8.998623                              0.001377
     104     Na       1          9.008577                             -0.008577
     105     Na       1          8.993673                              0.006327
     106     Na       1          8.990460                              0.009540
     107     Na       1          9.000450                             -0.000450
     108     Na       1          9.003092                             -0.003092
     109     Na       1          9.010972                             -0.010972
     110     Na       1          9.010795                             -0.010795
     111     Na       1          9.005187                             -0.005187
     112     Na       1          9.013393                             -0.013393
     113     Na       1          8.995091                              0.004909
     114     Na       1          8.980285                              0.019715
     115     Na       1          8.986100                              0.013900
     116     Na       1          8.981940                              0.018060
     117     Na       1          9.017102                             -0.017102
     118     Na       1          8.993037                              0.006963
     119     Na       1          9.003512                             -0.003512
     120     Na       1          9.016278                             -0.016278
     121     Na       1          8.995738                              0.004262
     122     Na       1          8.998129                              0.001871
     123     Na       1          9.016756                             -0.016756
     124     Na       1          9.004557                             -0.004557
     125     Na       1          9.016306                             -0.016306
     126     Na       1          9.003896                             -0.003896
     127     Na       1          8.980986                              0.019014
     128     Na       1          8.999180                              0.000820
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.007                        -0.007
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.001                        -0.001
      5       Na     1       9.000          9.008                        -0.008
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.010                        -0.010
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.001                        -0.001
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.010                        -0.010
     18       Na     1       9.000          9.002                        -0.002
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.008                        -0.008
     23       Na     1       9.000          9.011                        -0.011
     24       Na     1       9.000          9.000                         0.000
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.007                        -0.007
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.006                        -0.006
     38       Na     1       9.000          9.005                        -0.005
     39       Na     1       9.000          9.000                         0.000
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.000                        -0.000
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.005                        -0.005
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.001                        -0.001
     48       Na     1       9.000          9.000                         0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.007                        -0.007
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.000                        -0.000
     57       Na     1       9.000          8.994                         0.006
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.002                        -0.002
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.006                        -0.006
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.001                        -0.001
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.007                        -0.007
     69       Na     1       9.000          9.008                        -0.008
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                        -0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.000                        -0.000
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.002                        -0.002
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.006                        -0.006
     83       Na     1       9.000          9.010                        -0.010
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.003                        -0.003
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.003                        -0.003
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.004                        -0.004
     96       Na     1       9.000          9.009                        -0.009
     97       Na     1       9.000          8.998                         0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.999                         0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.008                        -0.008
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.002                        -0.002
    109       Na     1       9.000          9.008                        -0.008
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.007                        -0.007
    115       Na     1       9.000          8.999                         0.001
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                        -0.000
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.005                        -0.005
    127       Na     1       9.000          8.997                         0.003
    128       Na     1       9.000          9.006                        -0.006

  Total Charge                                                           -0.467
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389806867        0.0610193133
  Core density on regular grids:             1151.9948846811       -0.0051153189
  Total charge density on r-space grids:        0.0559039944
  Total charge density g-space grids:           0.0559039944


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.541774812230869


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00351675     0.00398820     0.00481533
      2      1      Na          0.00106311    -0.00409434    -0.00296580
      3      1      Na         -0.00369357    -0.00030513    -0.00528065
      4      1      Na         -0.00764904     0.00557023    -0.00384247
      5      1      Na         -0.00188768     0.00128513     0.00559852
      6      1      Na         -0.00105833     0.00037660    -0.00338313
      7      1      Na         -0.00175638    -0.00024681    -0.00416157
      8      1      Na          0.00604344    -0.00205977     0.00091426
      9      1      Na         -0.00063943     0.00422610     0.00415881
     10      1      Na          0.00545419     0.00251604    -0.00001098
     11      1      Na         -0.00336016     0.00113384     0.00100266
     12      1      Na         -0.00106733     0.00430454    -0.00162380
     13      1      Na         -0.00188218     0.00379075    -0.00066576
     14      1      Na          0.00217194     0.00231178    -0.00587057
     15      1      Na          0.00366258    -0.00306410    -0.00203200
     16      1      Na         -0.00514743     0.00029164    -0.00602337
     17      1      Na          0.00226872     0.00423047     0.00191329
     18      1      Na         -0.00490709     0.00278371     0.00344539
     19      1      Na          0.00086557    -0.00206358     0.00327082
     20      1      Na          0.00008766     0.00540432     0.00289421
     21      1      Na          0.00041907    -0.00095845     0.00234436
     22      1      Na         -0.00201330    -0.00142774    -0.00448187
     23      1      Na          0.00406863    -0.00201445    -0.00250009
     24      1      Na         -0.00000699     0.00271287    -0.00401059
     25      1      Na         -0.00293732    -0.00300573    -0.00003254
     26      1      Na          0.00329990     0.00242263    -0.00359253
     27      1      Na          0.00221230     0.00540133     0.00230815
     28      1      Na         -0.00643655    -0.00292313    -0.00235441
     29      1      Na         -0.00008635     0.00055323    -0.00051450
     30      1      Na          0.00132846    -0.00259332    -0.00483058
     31      1      Na          0.00342945    -0.00283586     0.00501073
     32      1      Na          0.00142546    -0.00046828     0.00257892
     33      1      Na          0.00279630     0.00036002    -0.00080999
     34      1      Na          0.00496438     0.00531866     0.00177112
     35      1      Na         -0.00143278    -0.00324109    -0.00000844
     36      1      Na          0.00039472    -0.00238821    -0.00268099
     37      1      Na         -0.00000880    -0.00530706    -0.00262261
     38      1      Na         -0.00292396    -0.00148814     0.00145454
     39      1      Na         -0.00323412    -0.00575511    -0.00151382
     40      1      Na         -0.00437711    -0.00150499    -0.00453124
     41      1      Na         -0.00344281    -0.00429028    -0.00209951
     42      1      Na         -0.00295183    -0.00266876    -0.00090270
     43      1      Na         -0.00141029    -0.00301005    -0.00354649
     44      1      Na         -0.00500074    -0.00088669    -0.00103796
     45      1      Na         -0.00078568    -0.00177281     0.00016255
     46      1      Na          0.00427318    -0.00292224    -0.00454002
     47      1      Na         -0.00041072    -0.00507153     0.00597862
     48      1      Na          0.00153098     0.00394665    -0.00233494
     49      1      Na         -0.00372119     0.00340798    -0.00330394
     50      1      Na         -0.00124010    -0.00284690    -0.00519149
     51      1      Na         -0.00018588    -0.00167628    -0.00139399
     52      1      Na          0.00089478    -0.00356877    -0.00049366
     53      1      Na          0.00135045     0.00201523     0.00352331
     54      1      Na         -0.00250614    -0.00262340    -0.00396341
     55      1      Na         -0.00290883     0.00302543    -0.00182590
     56      1      Na          0.00259283     0.00466337     0.00011222
     57      1      Na         -0.00131103     0.00057623    -0.00154062
     58      1      Na         -0.00169372     0.00623046    -0.00400451
     59      1      Na         -0.00395047    -0.00144958    -0.00331470
     60      1      Na         -0.00622105     0.00703203    -0.00440289
     61      1      Na         -0.00192844    -0.00264222     0.00237036
     62      1      Na          0.00238016    -0.00336275    -0.00319136
     63      1      Na          0.00258599    -0.00379188     0.00553029
     64      1      Na          0.00280549     0.00275253    -0.00247577
     65      1      Na         -0.00497311    -0.00583892     0.00385630
     66      1      Na         -0.00277094     0.00258218    -0.00350543
     67      1      Na          0.00250579    -0.00125618    -0.00051091
     68      1      Na         -0.00119012    -0.00253611     0.00264429
     69      1      Na          0.00232622    -0.00478129    -0.00429569
     70      1      Na          0.00404085    -0.00596486     0.00269684
     71      1      Na         -0.00235594     0.00448340    -0.00126335
     72      1      Na          0.00001877    -0.00645411    -0.00294972
     73      1      Na          0.00074521    -0.00126382    -0.00042071
     74      1      Na         -0.00035214    -0.00551178     0.00265233
     75      1      Na          0.00332681    -0.00076618    -0.00339977
     76      1      Na          0.00181380     0.00153170     0.00565526
     77      1      Na         -0.00506646    -0.00615017    -0.00177552
     78      1      Na         -0.00086474    -0.00297543     0.00481635
     79      1      Na          0.00394337     0.00443311    -0.00064651
     80      1      Na         -0.00383569     0.00381096    -0.00209971
     81      1      Na         -0.00174234    -0.00498980    -0.00427889
     82      1      Na          0.00348687     0.00381208    -0.00475977
     83      1      Na          0.00031718    -0.00104833    -0.00204706
     84      1      Na         -0.00098890    -0.00024400    -0.00315410
     85      1      Na         -0.00334461    -0.00513691    -0.00170904
     86      1      Na         -0.00569454     0.00231938     0.00362808
     87      1      Na         -0.00093130     0.00197005    -0.00082669
     88      1      Na         -0.00364739     0.00143364    -0.00007191
     89      1      Na          0.00113491     0.00108189    -0.00260790
     90      1      Na          0.00422647     0.00046128    -0.00563176
     91      1      Na          0.00105143    -0.00228793    -0.00197991
     92      1      Na          0.00239015    -0.00389089    -0.00261677
     93      1      Na          0.00695829    -0.00225369     0.00556037
     94      1      Na         -0.00647322    -0.00165811    -0.00410012
     95      1      Na         -0.00270310    -0.00459120    -0.00261931
     96      1      Na          0.00501416    -0.00427354     0.00123946
     97      1      Na         -0.00224491     0.00220032    -0.00410799
     98      1      Na          0.00478728    -0.00230524     0.00317286
     99      1      Na         -0.00041189    -0.00017573    -0.00148732
    100      1      Na         -0.00156752    -0.00645399    -0.00359861
    101      1      Na         -0.00142714     0.00243242    -0.00315827
    102      1      Na          0.00197550     0.00205099    -0.00504020
    103      1      Na         -0.00445978    -0.00275140    -0.00545311
    104      1      Na          0.00438488    -0.00419002    -0.00132750
    105      1      Na         -0.00005937     0.00431572    -0.00167094
    106      1      Na         -0.00165000     0.00202066    -0.00550746
    107      1      Na          0.00443752    -0.00405318    -0.00442097
    108      1      Na         -0.00217440     0.00335272     0.00207924
    109      1      Na          0.00112415    -0.00202148    -0.00189079
    110      1      Na         -0.00074853    -0.00332611     0.00110456
    111      1      Na          0.00271818     0.00185909    -0.00422279
    112      1      Na         -0.00456413    -0.00240872    -0.00306786
    113      1      Na          0.00010886    -0.00080892     0.00349409
    114      1      Na          0.00431297     0.00189597    -0.00571968
    115      1      Na          0.00080430     0.00117985    -0.00168692
    116      1      Na         -0.00264786    -0.00064794     0.00463722
    117      1      Na         -0.00161559     0.00635290     0.00530294
    118      1      Na         -0.00059118    -0.00345406    -0.00399818
    119      1      Na         -0.00058342    -0.00158360    -0.00157383
    120      1      Na         -0.00404355     0.00294965    -0.00558864
    121      1      Na          0.00384949    -0.00332243    -0.00007861
    122      1      Na         -0.00081101    -0.00508298     0.00310844
    123      1      Na         -0.00332308     0.00474136     0.00390108
    124      1      Na          0.00294316    -0.00248062     0.00107648
    125      1      Na          0.00316052     0.00539811     0.00004759
    126      1      Na          0.00049309    -0.00321230     0.00070684
    127      1      Na          0.00560305     0.00452971    -0.00149445
    128      1      Na          0.00222090     0.00276439    -0.00410564
 SUM OF ATOMIC FORCES          -0.02192206    -0.04388591    -0.12383939     0.13320189

 Centre of mass motion (COM):                            x =        0.0000084607
                                                         y =        0.0000095563
                                                         z =        0.0000073753

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               56
 TIME [fs]                    =                                        28.000000
 CONSERVED QUANTITY [hartree] =                              -0.603732670258E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      275.56               275.67
 ENERGY DRIFT PER ATOM [K]    =          0.862146031005E+02   0.161281716200E+02
 POTENTIAL ENERGY[hartree]    =         -0.603754177481E+04  -0.603756918264E+04
 KINETIC ENERGY [hartree]     =          0.207924555769E+00   0.204335483906E+00
 TEMPERATURE [K]              =                     344.658              338.708
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4276
              Total number of matrix elements:                            346356
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5412
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4084
              Percentage non-zero blocks:                                  49.47
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5179
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389568238        0.0610431762
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559267870
  Total charge density g-space grids:           0.0559267870

     1 Broy./Diag. 0.10E+00    4.7     0.02130439     -6037.5352823760 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389566257        0.0610433743
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559269851
  Total charge density g-space grids:           0.0559269851

     2 Broy./Diag. 0.10E+00    6.8     0.00018343     -6037.5310937721  4.19E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389554908        0.0610445092
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559281200
  Total charge density g-space grids:           0.0559281200

     3 Broy./Diag. 0.10E+00    7.7     0.00093251     -6037.5332218738 -2.13E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389550748        0.0610449252
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559285360
  Total charge density g-space grids:           0.0559285360

     4 Broy./Diag. 0.10E+00    8.1     0.00028421     -6037.5350304315 -1.81E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389546531        0.0610453469
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559289577
  Total charge density g-space grids:           0.0559289577

     5 Broy./Diag. 0.10E+00    8.7     0.00033680     -6037.5366752653 -1.64E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389547050        0.0610452950
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559289058
  Total charge density g-space grids:           0.0559289058

     6 Broy./Diag. 0.10E+00    9.5     0.00011531     -6037.5375944995 -9.19E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549257        0.0610450743
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559286851
  Total charge density g-space grids:           0.0559286851

     7 Broy./Diag. 0.10E+00   10.4     0.00038838     -6037.5383880683 -7.94E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549265        0.0610450735
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559286843
  Total charge density g-space grids:           0.0559286843

     8 Broy./Diag. 0.10E+00   11.5     0.00002929     -6037.5395300161 -1.14E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549167        0.0610450833
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559286941
  Total charge density g-space grids:           0.0559286941

     9 Broy./Diag. 0.10E+00   12.7     0.00009822     -6037.5396362317 -1.06E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549109        0.0610450891
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559286999
  Total charge density g-space grids:           0.0559286999

    10 Broy./Diag. 0.10E+00   14.2     0.00001353     -6037.5397656929 -1.29E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549022        0.0610450978
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287086
  Total charge density g-space grids:           0.0559287086

    11 Broy./Diag. 0.10E+00   14.1     0.00002060     -6037.5397610320  4.66E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549002        0.0610450998
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287106
  Total charge density g-space grids:           0.0559287106

    12 Broy./Diag. 0.10E+00   14.2     0.00002174     -6037.5397349086  2.61E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389548994        0.0610451006
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287113
  Total charge density g-space grids:           0.0559287113

    13 Broy./Diag. 0.10E+00   14.2     0.00001435     -6037.5396908847  4.40E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549013        0.0610450987
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287095
  Total charge density g-space grids:           0.0559287095

    14 Broy./Diag. 0.10E+00   14.2     0.00000454     -6037.5396578362  3.30E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549041        0.0610450959
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287067
  Total charge density g-space grids:           0.0559287067

    15 Broy./Diag. 0.10E+00   14.2     0.00000726     -6037.5396320803  2.58E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549036        0.0610450964
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287072
  Total charge density g-space grids:           0.0559287072

    16 Broy./Diag. 0.10E+00   14.2     0.00000097     -6037.5396037999  2.83E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549016        0.0610450984
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287092
  Total charge density g-space grids:           0.0559287092

    17 Broy./Diag. 0.10E+00   14.2     0.00000356     -6037.5395994084  4.39E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549015        0.0610450985
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287093
  Total charge density g-space grids:           0.0559287093

    18 Broy./Diag. 0.10E+00   14.2     0.00000064     -6037.5395928803  6.53E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549014        0.0610450986
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287094
  Total charge density g-space grids:           0.0559287094

    19 Broy./Diag. 0.10E+00   14.1     0.00000105     -6037.5395914511  1.43E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549016        0.0610450984
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287092
  Total charge density g-space grids:           0.0559287092

    20 Broy./Diag. 0.10E+00   14.1     0.00000068     -6037.5395902288  1.22E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549018        0.0610450982
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287090
  Total charge density g-space grids:           0.0559287090

    21 Broy./Diag. 0.10E+00   14.1     0.00000046     -6037.5395898870  3.42E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549018        0.0610450982
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287090
  Total charge density g-space grids:           0.0559287090

    22 Broy./Diag. 0.10E+00   14.1     0.00000015     -6037.5395902213 -3.34E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549018        0.0610450982
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287090
  Total charge density g-space grids:           0.0559287090

    23 Broy./Diag. 0.10E+00   14.1     0.00000022     -6037.5395913136 -1.09E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549018        0.0610450982
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287090
  Total charge density g-space grids:           0.0559287090

    24 Broy./Diag. 0.10E+00   14.1     0.00000003     -6037.5395919909 -6.77E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9389549018        0.0610450982
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287090
  Total charge density g-space grids:           0.0559287090

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.91984440344913
  Hartree energy:                                            3418.67723666705842
  Exchange-correlation energy:                               -901.48831776796646
  Electronic entropic energy:                                  -0.01761040738330
  Fermi energy:                                                 0.04151685693139

  Total energy:                                             -6037.53959199091241

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.005665                             -0.005665
       2     Na       1          8.993047                              0.006953
       3     Na       1          9.005119                             -0.005119
       4     Na       1          8.981786                              0.018214
       5     Na       1          9.002688                             -0.002688
       6     Na       1          9.003478                             -0.003478
       7     Na       1          8.985371                              0.014629
       8     Na       1          8.986769                              0.013231
       9     Na       1          8.995646                              0.004354
      10     Na       1          8.983460                              0.016540
      11     Na       1          8.989066                              0.010934
      12     Na       1          9.007692                             -0.007692
      13     Na       1          9.000486                             -0.000486
      14     Na       1          9.004070                             -0.004070
      15     Na       1          8.991275                              0.008725
      16     Na       1          8.979331                              0.020669
      17     Na       1          9.000529                             -0.000529
      18     Na       1          8.991772                              0.008228
      19     Na       1          9.027537                             -0.027537
      20     Na       1          9.015902                             -0.015902
      21     Na       1          8.978913                              0.021087
      22     Na       1          9.009179                             -0.009179
      23     Na       1          8.984663                              0.015337
      24     Na       1          8.960998                              0.039002
      25     Na       1          9.009091                             -0.009091
      26     Na       1          8.979177                              0.020823
      27     Na       1          9.019544                             -0.019544
      28     Na       1          8.993499                              0.006501
      29     Na       1          9.000595                             -0.000595
      30     Na       1          8.987237                              0.012763
      31     Na       1          9.004557                             -0.004557
      32     Na       1          9.000821                             -0.000821
      33     Na       1          8.984967                              0.015033
      34     Na       1          8.993718                              0.006282
      35     Na       1          9.025218                             -0.025218
      36     Na       1          9.005102                             -0.005102
      37     Na       1          9.025980                             -0.025980
      38     Na       1          9.008920                             -0.008920
      39     Na       1          9.012273                             -0.012273
      40     Na       1          8.990030                              0.009970
      41     Na       1          9.026177                             -0.026177
      42     Na       1          8.986388                              0.013612
      43     Na       1          9.011241                             -0.011241
      44     Na       1          8.998068                              0.001932
      45     Na       1          8.986632                              0.013368
      46     Na       1          8.995010                              0.004990
      47     Na       1          9.003053                             -0.003053
      48     Na       1          8.997605                              0.002395
      49     Na       1          9.020954                             -0.020954
      50     Na       1          9.017986                             -0.017986
      51     Na       1          9.005728                             -0.005728
      52     Na       1          9.006563                             -0.006563
      53     Na       1          8.992936                              0.007064
      54     Na       1          9.018338                             -0.018338
      55     Na       1          8.997814                              0.002186
      56     Na       1          9.014212                             -0.014212
      57     Na       1          9.002255                             -0.002255
      58     Na       1          8.985389                              0.014611
      59     Na       1          9.014994                             -0.014994
      60     Na       1          8.988707                              0.011293
      61     Na       1          8.990616                              0.009384
      62     Na       1          9.010049                             -0.010049
      63     Na       1          9.006187                             -0.006187
      64     Na       1          9.019574                             -0.019574
      65     Na       1          8.997686                              0.002314
      66     Na       1          8.985659                              0.014341
      67     Na       1          9.009695                             -0.009695
      68     Na       1          8.962396                              0.037604
      69     Na       1          9.004772                             -0.004772
      70     Na       1          8.979427                              0.020573
      71     Na       1          8.975660                              0.024340
      72     Na       1          9.023061                             -0.023061
      73     Na       1          9.018767                             -0.018767
      74     Na       1          8.996615                              0.003385
      75     Na       1          9.014185                             -0.014185
      76     Na       1          8.978359                              0.021641
      77     Na       1          9.016038                             -0.016038
      78     Na       1          8.996097                              0.003903
      79     Na       1          9.000200                             -0.000200
      80     Na       1          9.014223                             -0.014223
      81     Na       1          8.975789                              0.024211
      82     Na       1          9.005086                             -0.005086
      83     Na       1          9.002181                             -0.002181
      84     Na       1          9.010514                             -0.010514
      85     Na       1          8.996942                              0.003058
      86     Na       1          8.999808                              0.000192
      87     Na       1          8.993220                              0.006780
      88     Na       1          9.020070                             -0.020070
      89     Na       1          8.990007                              0.009993
      90     Na       1          8.987010                              0.012990
      91     Na       1          8.999221                              0.000779
      92     Na       1          8.994043                              0.005957
      93     Na       1          8.979627                              0.020373
      94     Na       1          8.986450                              0.013550
      95     Na       1          8.977716                              0.022284
      96     Na       1          9.021945                             -0.021945
      97     Na       1          8.979934                              0.020066
      98     Na       1          9.028937                             -0.028937
      99     Na       1          9.009319                             -0.009319
     100     Na       1          9.010460                             -0.010460
     101     Na       1          9.029452                             -0.029452
     102     Na       1          8.970213                              0.029787
     103     Na       1          8.999499                              0.000501
     104     Na       1          9.011656                             -0.011656
     105     Na       1          8.994134                              0.005866
     106     Na       1          8.990295                              0.009705
     107     Na       1          9.001461                             -0.001461
     108     Na       1          9.002337                             -0.002337
     109     Na       1          9.016881                             -0.016881
     110     Na       1          9.008614                             -0.008614
     111     Na       1          9.010700                             -0.010700
     112     Na       1          9.013425                             -0.013425
     113     Na       1          8.995268                              0.004732
     114     Na       1          8.980307                              0.019693
     115     Na       1          8.986374                              0.013626
     116     Na       1          8.981533                              0.018467
     117     Na       1          9.017086                             -0.017086
     118     Na       1          8.993630                              0.006370
     119     Na       1          9.004039                             -0.004039
     120     Na       1          9.015979                             -0.015979
     121     Na       1          8.995361                              0.004639
     122     Na       1          8.997742                              0.002258
     123     Na       1          9.016572                             -0.016572
     124     Na       1          9.005112                             -0.005112
     125     Na       1          9.016307                             -0.016307
     126     Na       1          9.001539                             -0.001539
     127     Na       1          8.982246                              0.017754
     128     Na       1          8.999481                              0.000519
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.008                        -0.008
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.001                        -0.001
      5       Na     1       9.000          9.008                        -0.008
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.010                        -0.010
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.001                        -0.001
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.004                        -0.004
     17       Na     1       9.000          9.010                        -0.010
     18       Na     1       9.000          9.002                        -0.002
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.008                        -0.008
     23       Na     1       9.000          9.012                        -0.012
     24       Na     1       9.000          9.000                         0.000
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.000                         0.000
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.007                        -0.007
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.005                        -0.005
     39       Na     1       9.000          9.000                         0.000
     40       Na     1       9.000          9.004                        -0.004
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.000                        -0.000
     44       Na     1       9.000          9.003                        -0.003
     45       Na     1       9.000          9.005                        -0.005
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.001                        -0.001
     48       Na     1       9.000          9.000                         0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.007                        -0.007
     55       Na     1       9.000          9.003                        -0.003
     56       Na     1       9.000          9.000                        -0.000
     57       Na     1       9.000          8.994                         0.006
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.002                        -0.002
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.006                        -0.006
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.001                        -0.001
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.008                        -0.008
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                        -0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.000                        -0.000
     76       Na     1       9.000          9.002                        -0.002
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.002                        -0.002
     80       Na     1       9.000          8.999                         0.001
     81       Na     1       9.000          9.008                        -0.008
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.010                        -0.010
     84       Na     1       9.000          9.000                        -0.000
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.003                        -0.003
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.002                        -0.002
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.009                        -0.009
     97       Na     1       9.000          8.997                         0.003
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.999                         0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          9.001                        -0.001
    106       Na     1       9.000          9.009                        -0.009
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.001                        -0.001
    109       Na     1       9.000          9.009                        -0.009
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          8.998                         0.002
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.007                        -0.007
    115       Na     1       9.000          8.999                         0.001
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.004                        -0.004
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                        -0.000
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.002                        -0.002
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          8.997                         0.003
    128       Na     1       9.000          9.006                        -0.006

  Total Charge                                                           -0.467
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389549018        0.0610450982
  Core density on regular grids:             1151.9948836108       -0.0051163892
  Total charge density on r-space grids:        0.0559287090
  Total charge density g-space grids:           0.0559287090


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.539592358530172


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00293213    -0.00624753     0.00506005
      2      1      Na          0.00083257    -0.00391953    -0.00275697
      3      1      Na         -0.00345513     0.00001376    -0.00482735
      4      1      Na          0.00184948     0.00615489    -0.00429974
      5      1      Na         -0.00260088     0.00068501     0.00531386
      6      1      Na         -0.00142557     0.00058098    -0.00367901
      7      1      Na         -0.00204366     0.00012311    -0.00456346
      8      1      Na         -0.00304156    -0.00154298     0.00032549
      9      1      Na         -0.00013412     0.00382780     0.00446291
     10      1      Na          0.00554521     0.00176111     0.00029773
     11      1      Na         -0.00317241     0.00045233     0.00126441
     12      1      Na         -0.00136785     0.00446936    -0.00210331
     13      1      Na         -0.00214362     0.00362067    -0.00021219
     14      1      Na          0.00251884     0.00252012    -0.00632272
     15      1      Na          0.00391483    -0.00381726    -0.00225478
     16      1      Na         -0.00590342    -0.00004281    -0.00622979
     17      1      Na          0.00245125     0.00479315     0.00145181
     18      1      Na         -0.00464088     0.00251044     0.00322735
     19      1      Na          0.00059030    -0.00221463     0.00339979
     20      1      Na          0.00044696     0.00503297     0.00260956
     21      1      Na          0.00017838    -0.00106632     0.00159565
     22      1      Na         -0.00148867    -0.00157612    -0.00431520
     23      1      Na          0.00341689    -0.00213311    -0.00224065
     24      1      Na          0.00105409     0.00289537    -0.00418893
     25      1      Na         -0.00251279    -0.00331190     0.00022536
     26      1      Na          0.00274134     0.00204289    -0.00409470
     27      1      Na          0.00198439     0.00594990     0.00209847
     28      1      Na         -0.00662494    -0.00311225    -0.00251884
     29      1      Na         -0.00058510     0.00038949    -0.00079067
     30      1      Na          0.00193071    -0.00279285    -0.00469673
     31      1      Na          0.00352916    -0.00329501     0.00464410
     32      1      Na          0.00174505    -0.00076635     0.00221184
     33      1      Na          0.00164001    -0.00009816    -0.00088842
     34      1      Na          0.00491921     0.00573916     0.00210859
     35      1      Na         -0.00217711    -0.00255447     0.00017865
     36      1      Na          0.00090442    -0.00198804    -0.00277131
     37      1      Na          0.00075894    -0.00571618    -0.00250812
     38      1      Na         -0.00275918    -0.00211210     0.00116876
     39      1      Na         -0.00334359    -0.00557425    -0.00164643
     40      1      Na         -0.00377261    -0.00168066    -0.00461806
     41      1      Na         -0.00354782    -0.00446542    -0.00150289
     42      1      Na         -0.00269446    -0.00226781    -0.00059645
     43      1      Na         -0.00111308    -0.00271543    -0.00334092
     44      1      Na         -0.00509148    -0.00055977    -0.00126500
     45      1      Na         -0.00086910    -0.00180102    -0.00011627
     46      1      Na          0.00441347    -0.00266782    -0.00411120
     47      1      Na         -0.00069799    -0.00520928    -0.00350042
     48      1      Na          0.00124898     0.00333464    -0.00243756
     49      1      Na         -0.00305662     0.00357413    -0.00305089
     50      1      Na         -0.00161040    -0.00267114    -0.00528073
     51      1      Na         -0.00044563    -0.00183964    -0.00157095
     52      1      Na          0.00039505    -0.00313981    -0.00098321
     53      1      Na          0.00106843     0.00125293     0.00305076
     54      1      Na         -0.00260037    -0.00273443    -0.00408959
     55      1      Na         -0.00234268     0.00315147    -0.00113571
     56      1      Na          0.00295276    -0.00477505     0.00034915
     57      1      Na         -0.00178596     0.00039028    -0.00134150
     58      1      Na         -0.00239260     0.00645686    -0.00456824
     59      1      Na         -0.00422717    -0.00164798    -0.00397847
     60      1      Na         -0.00637083     0.00724064    -0.00414293
     61      1      Na         -0.00169236    -0.00292610     0.00193572
     62      1      Na          0.00217560    -0.00293750    -0.00325265
     63      1      Na          0.00275440    -0.00396457     0.00570175
     64      1      Na          0.00232411     0.00303567    -0.00272550
     65      1      Na         -0.00451183     0.00497521     0.00484236
     66      1      Na         -0.00299849     0.00294652    -0.00407259
     67      1      Na          0.00180934    -0.00155971    -0.00100441
     68      1      Na         -0.00208536    -0.00274827     0.00162491
     69      1      Na          0.00210169    -0.00495575    -0.00445785
     70      1      Na          0.00365957    -0.00610884     0.00361028
     71      1      Na         -0.00244095     0.00456839    -0.00294455
     72      1      Na         -0.00026094    -0.00598173    -0.00272477
     73      1      Na          0.00045928    -0.00072290    -0.00072912
     74      1      Na         -0.00000634    -0.00615885     0.00306691
     75      1      Na          0.00367874    -0.00052282    -0.00317725
     76      1      Na          0.00216388     0.00225378    -0.00413255
     77      1      Na         -0.00453079    -0.00548692    -0.00236624
     78      1      Na         -0.00053284    -0.00306364    -0.00444220
     79      1      Na          0.00375390    -0.00568800    -0.00008644
     80      1      Na         -0.00392429     0.00301619    -0.00186900
     81      1      Na         -0.00156465    -0.00555706    -0.00521909
     82      1      Na          0.00446092     0.00328827    -0.00393918
     83      1      Na          0.00048784    -0.00041319    -0.00221311
     84      1      Na         -0.00067011    -0.00067959    -0.00343335
     85      1      Na         -0.00292056    -0.00487136    -0.00142578
     86      1      Na         -0.00544389     0.00209990     0.00318903
     87      1      Na         -0.00109351     0.00241950    -0.00098926
     88      1      Na         -0.00397859     0.00173128    -0.00036326
     89      1      Na          0.00027309     0.00077001    -0.00232140
     90      1      Na          0.00434099     0.00016090    -0.00539273
     91      1      Na          0.00135091    -0.00246443    -0.00161289
     92      1      Na          0.00222484    -0.00402294    -0.00274414
     93      1      Na         -0.00335766    -0.00240514     0.00641954
     94      1      Na         -0.00628453    -0.00191080    -0.00360352
     95      1      Na         -0.00234421    -0.00523293    -0.00361515
     96      1      Na          0.00501018    -0.00449667     0.00157166
     97      1      Na         -0.00268880     0.00146606    -0.00308197
     98      1      Na          0.00465066    -0.00265259     0.00356707
     99      1      Na         -0.00059221    -0.00048390    -0.00163328
    100      1      Na         -0.00171554    -0.00607847    -0.00367518
    101      1      Na         -0.00097785     0.00271985    -0.00290325
    102      1      Na          0.00188366     0.00239344    -0.00449429
    103      1      Na         -0.00454629    -0.00235542    -0.00535885
    104      1      Na          0.00430321    -0.00383367    -0.00160356
    105      1      Na         -0.00111415     0.00400023    -0.00179572
    106      1      Na         -0.00091875     0.00177175    -0.00606555
    107      1      Na          0.00394932    -0.00312936    -0.00488402
    108      1      Na         -0.00152544     0.00292916     0.00219152
    109      1      Na          0.00092153    -0.00220970    -0.00225840
    110      1      Na         -0.00109487    -0.00269550     0.00027888
    111      1      Na          0.00207709     0.00222312    -0.00395359
    112      1      Na         -0.00526778    -0.00308562    -0.00231328
    113      1      Na          0.00110004    -0.00054238     0.00366002
    114      1      Na          0.00416443     0.00207250    -0.00612012
    115      1      Na          0.00165540     0.00068524    -0.00096861
    116      1      Na         -0.00305028    -0.00086561     0.00531013
    117      1      Na         -0.00179385    -0.00360914     0.00546284
    118      1      Na         -0.00092307    -0.00385290    -0.00420954
    119      1      Na         -0.00075038    -0.00187597    -0.00095613
    120      1      Na         -0.00472711     0.00334369    -0.00580860
    121      1      Na          0.00371685    -0.00311754    -0.00040649
    122      1      Na         -0.00096230    -0.00462044     0.00285991
    123      1      Na         -0.00354705     0.00519416     0.00406259
    124      1      Na          0.00284570    -0.00314380     0.00142206
    125      1      Na          0.00346913     0.00525888     0.00035784
    126      1      Na         -0.00034276    -0.00339252     0.00037354
    127      1      Na          0.00594359     0.00505392    -0.00106767
    128      1      Na          0.00198374     0.00295217    -0.00423885
 SUM OF ATOMIC FORCES          -0.03756312    -0.07618813    -0.15564245     0.17731382

 Centre of mass motion (COM):                            x =        0.0000084059
                                                         y =        0.0000093927
                                                         z =        0.0000068894

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               57
 TIME [fs]                    =                                        28.500000
 CONSERVED QUANTITY [hartree] =                              -0.603732481246E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      305.72               276.19
 ENERGY DRIFT PER ATOM [K]    =          0.908775164602E+02   0.174395636347E+02
 POTENTIAL ENERGY[hartree]    =         -0.603753959236E+04  -0.603756866352E+04
 KINETIC ENERGY [hartree]     =          0.210581362521E+00   0.204445060724E+00
 TEMPERATURE [K]              =                     349.062              338.890
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4284
              Total number of matrix elements:                            347004
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5422
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4092
              Percentage non-zero blocks:                                  49.56
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5189
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389687924        0.0610312076
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559166782
  Total charge density g-space grids:           0.0559166782

     1 Broy./Diag. 0.10E+00    4.7     0.02160094     -6037.5282930113 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389684828        0.0610315172
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559169878
  Total charge density g-space grids:           0.0559169878

     2 Broy./Diag. 0.10E+00    6.8     0.00016812     -6037.5300934908 -1.80E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389661831        0.0610338169
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559192876
  Total charge density g-space grids:           0.0559192876

     3 Broy./Diag. 0.10E+00    7.7     0.00119611     -6037.5305411317 -4.48E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389658455        0.0610341545
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559196251
  Total charge density g-space grids:           0.0559196251

     4 Broy./Diag. 0.10E+00    8.1     0.00024384     -6037.5314092875 -8.68E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389654128        0.0610345872
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559200578
  Total charge density g-space grids:           0.0559200578

     5 Broy./Diag. 0.10E+00    8.7     0.00036585     -6037.5319017846 -4.92E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389655216        0.0610344784
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559199490
  Total charge density g-space grids:           0.0559199490

     6 Broy./Diag. 0.10E+00    9.5     0.00019434     -6037.5326131069 -7.11E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657022        0.0610342978
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197684
  Total charge density g-space grids:           0.0559197684

     7 Broy./Diag. 0.10E+00   10.4     0.00027632     -6037.5335466551 -9.34E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657261        0.0610342739
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197446
  Total charge density g-space grids:           0.0559197446

     8 Broy./Diag. 0.10E+00   11.5     0.00004123     -6037.5341997859 -6.53E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657717        0.0610342283
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559196990
  Total charge density g-space grids:           0.0559196990

     9 Broy./Diag. 0.10E+00   12.7     0.00009563     -6037.5343685412 -1.69E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657633        0.0610342367
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197074
  Total charge density g-space grids:           0.0559197074

    10 Broy./Diag. 0.10E+00   14.1     0.00001231     -6037.5345165590 -1.48E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657395        0.0610342605
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197311
  Total charge density g-space grids:           0.0559197311

    11 Broy./Diag. 0.10E+00   14.1     0.00002877     -6037.5344825662  3.40E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657273        0.0610342727
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197434
  Total charge density g-space grids:           0.0559197434

    12 Broy./Diag. 0.10E+00   14.2     0.00001482     -6037.5344401080  4.25E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657215        0.0610342785
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197491
  Total charge density g-space grids:           0.0559197491

    13 Broy./Diag. 0.10E+00   14.2     0.00000874     -6037.5343945240  4.56E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657285        0.0610342715
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197421
  Total charge density g-space grids:           0.0559197421

    14 Broy./Diag. 0.10E+00   14.2     0.00000838     -6037.5343755321  1.90E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657348        0.0610342652
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197359
  Total charge density g-space grids:           0.0559197359

    15 Broy./Diag. 0.10E+00   14.1     0.00000794     -6037.5343542676  2.13E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657339        0.0610342661
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197367
  Total charge density g-space grids:           0.0559197367

    16 Broy./Diag. 0.10E+00   14.2     0.00000146     -6037.5343303198  2.39E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657311        0.0610342689
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197395
  Total charge density g-space grids:           0.0559197395

    17 Broy./Diag. 0.10E+00   14.1     0.00000393     -6037.5343190847  1.12E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657309        0.0610342691
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197397
  Total charge density g-space grids:           0.0559197397

    18 Broy./Diag. 0.10E+00   14.2     0.00000059     -6037.5343086715  1.04E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657306        0.0610342694
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197401
  Total charge density g-space grids:           0.0559197401

    19 Broy./Diag. 0.10E+00   14.1     0.00000121     -6037.5343058392  2.83E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657308        0.0610342692
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197398
  Total charge density g-space grids:           0.0559197398

    20 Broy./Diag. 0.10E+00   14.1     0.00000089     -6037.5343033188  2.52E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657309        0.0610342691
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197397
  Total charge density g-space grids:           0.0559197397

    21 Broy./Diag. 0.10E+00   14.1     0.00000053     -6037.5343024622  8.57E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657310        0.0610342690
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197396
  Total charge density g-space grids:           0.0559197396

    22 Broy./Diag. 0.10E+00   14.1     0.00000033     -6037.5343025536 -9.14E-08

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657311        0.0610342689
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197395
  Total charge density g-space grids:           0.0559197395

    23 Broy./Diag. 0.10E+00   14.1     0.00000036     -6037.5343036138 -1.06E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657311        0.0610342689
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197395
  Total charge density g-space grids:           0.0559197395

    24 Broy./Diag. 0.10E+00   14.1     0.00000003     -6037.5343040153 -4.01E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9389657311        0.0610342689
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197395
  Total charge density g-space grids:           0.0559197395

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.93148494928391
  Hartree energy:                                            3418.67269129938859
  Exchange-correlation energy:                               -901.49021121743999
  Electronic entropic energy:                                  -0.01752416056910
  Fermi energy:                                                 0.04148928446527

  Total energy:                                             -6037.53430401526748

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.005167                             -0.005167
       2     Na       1          8.994072                              0.005928
       3     Na       1          9.004134                             -0.004134
       4     Na       1          8.983881                              0.016119
       5     Na       1          9.001969                             -0.001969
       6     Na       1          9.006265                             -0.006265
       7     Na       1          8.983884                              0.016116
       8     Na       1          8.985457                              0.014543
       9     Na       1          8.996908                              0.003092
      10     Na       1          8.983263                              0.016737
      11     Na       1          8.988439                              0.011561
      12     Na       1          9.009691                             -0.009691
      13     Na       1          9.000794                             -0.000794
      14     Na       1          9.004527                             -0.004527
      15     Na       1          8.990747                              0.009253
      16     Na       1          8.975754                              0.024246
      17     Na       1          9.004469                             -0.004469
      18     Na       1          8.988005                              0.011995
      19     Na       1          9.027355                             -0.027355
      20     Na       1          9.021366                             -0.021366
      21     Na       1          8.980613                              0.019387
      22     Na       1          9.010324                             -0.010324
      23     Na       1          8.984591                              0.015409
      24     Na       1          8.956394                              0.043606
      25     Na       1          9.008965                             -0.008965
      26     Na       1          8.982419                              0.017581
      27     Na       1          9.022030                             -0.022030
      28     Na       1          8.994070                              0.005930
      29     Na       1          9.000559                             -0.000559
      30     Na       1          8.989287                              0.010713
      31     Na       1          9.004879                             -0.004879
      32     Na       1          9.001378                             -0.001378
      33     Na       1          8.981511                              0.018489
      34     Na       1          9.001762                             -0.001762
      35     Na       1          9.013066                             -0.013066
      36     Na       1          9.003568                             -0.003568
      37     Na       1          9.027518                             -0.027518
      38     Na       1          8.996990                              0.003010
      39     Na       1          9.015808                             -0.015808
      40     Na       1          8.992598                              0.007402
      41     Na       1          9.026214                             -0.026214
      42     Na       1          8.986607                              0.013393
      43     Na       1          9.013707                             -0.013707
      44     Na       1          8.987041                              0.012959
      45     Na       1          8.990648                              0.009352
      46     Na       1          8.993088                              0.006912
      47     Na       1          9.004113                             -0.004113
      48     Na       1          8.997944                              0.002056
      49     Na       1          9.021532                             -0.021532
      50     Na       1          9.019033                             -0.019033
      51     Na       1          9.004694                             -0.004694
      52     Na       1          9.011893                             -0.011893
      53     Na       1          8.982214                              0.017786
      54     Na       1          9.018874                             -0.018874
      55     Na       1          9.000834                             -0.000834
      56     Na       1          9.021124                             -0.021124
      57     Na       1          8.999247                              0.000753
      58     Na       1          8.987479                              0.012521
      59     Na       1          9.005525                             -0.005525
      60     Na       1          8.990996                              0.009004
      61     Na       1          8.986665                              0.013335
      62     Na       1          9.009158                             -0.009158
      63     Na       1          9.006707                             -0.006707
      64     Na       1          9.020782                             -0.020782
      65     Na       1          8.986281                              0.013719
      66     Na       1          8.987391                              0.012609
      67     Na       1          9.006527                             -0.006527
      68     Na       1          8.958567                              0.041433
      69     Na       1          9.005713                             -0.005713
      70     Na       1          8.982363                              0.017637
      71     Na       1          8.977975                              0.022025
      72     Na       1          9.020374                             -0.020374
      73     Na       1          9.010636                             -0.010636
      74     Na       1          9.003581                             -0.003581
      75     Na       1          9.016997                             -0.016997
      76     Na       1          8.980128                              0.019872
      77     Na       1          9.020962                             -0.020962
      78     Na       1          9.001068                             -0.001068
      79     Na       1          9.002123                             -0.002123
      80     Na       1          9.021289                             -0.021289
      81     Na       1          8.971380                              0.028620
      82     Na       1          9.009862                             -0.009862
      83     Na       1          9.003317                             -0.003317
      84     Na       1          9.010465                             -0.010465
      85     Na       1          8.999122                              0.000878
      86     Na       1          8.996007                              0.003993
      87     Na       1          8.992760                              0.007240
      88     Na       1          9.021169                             -0.021169
      89     Na       1          8.995738                              0.004262
      90     Na       1          8.987556                              0.012444
      91     Na       1          9.000222                             -0.000222
      92     Na       1          8.993984                              0.006016
      93     Na       1          8.980529                              0.019471
      94     Na       1          8.985916                              0.014084
      95     Na       1          8.977517                              0.022483
      96     Na       1          9.022875                             -0.022875
      97     Na       1          8.980360                              0.019640
      98     Na       1          9.028799                             -0.028799
      99     Na       1          9.009934                             -0.009934
     100     Na       1          9.010559                             -0.010559
     101     Na       1          9.029887                             -0.029887
     102     Na       1          8.969410                              0.030590
     103     Na       1          8.997901                              0.002099
     104     Na       1          9.011854                             -0.011854
     105     Na       1          8.989046                              0.010954
     106     Na       1          8.992622                              0.007378
     107     Na       1          9.001503                             -0.001503
     108     Na       1          9.001893                             -0.001893
     109     Na       1          9.019842                             -0.019842
     110     Na       1          9.007005                             -0.007005
     111     Na       1          9.010898                             -0.010898
     112     Na       1          9.015222                             -0.015222
     113     Na       1          8.979400                              0.020600
     114     Na       1          8.980688                              0.019312
     115     Na       1          8.990187                              0.009813
     116     Na       1          8.982260                              0.017740
     117     Na       1          9.016696                             -0.016696
     118     Na       1          8.993318                              0.006682
     119     Na       1          9.001692                             -0.001692
     120     Na       1          9.017835                             -0.017835
     121     Na       1          8.994364                              0.005636
     122     Na       1          8.997279                              0.002721
     123     Na       1          9.015631                             -0.015631
     124     Na       1          9.005482                             -0.005482
     125     Na       1          9.015844                             -0.015844
     126     Na       1          9.000615                             -0.000615
     127     Na       1          8.983458                              0.016542
     128     Na       1          9.007524                             -0.007524
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.008                        -0.008
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.001                        -0.001
      5       Na     1       9.000          9.008                        -0.008
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.010                        -0.010
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.000                        -0.000
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.001                        -0.001
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.010                        -0.010
     18       Na     1       9.000          9.001                        -0.001
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.012                        -0.012
     24       Na     1       9.000          8.999                         0.001
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.007                        -0.007
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          8.999                         0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.000                        -0.000
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.005                        -0.005
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.000                         0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.002                        -0.002
     54       Na     1       9.000          9.007                        -0.007
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.000                         0.000
     57       Na     1       9.000          8.994                         0.006
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.001                        -0.001
     61       Na     1       9.000          9.004                        -0.004
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.007                        -0.007
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.001                        -0.001
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.009                        -0.009
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.001                        -0.001
     73       Na     1       9.000          9.000                         0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.000                         0.000
     76       Na     1       9.000          9.002                        -0.002
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.002                        -0.002
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.010                        -0.010
     84       Na     1       9.000          9.000                        -0.000
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.007                        -0.007
     89       Na     1       9.000          9.007                        -0.007
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.002                        -0.002
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.002                        -0.002
     96       Na     1       9.000          9.010                        -0.010
     97       Na     1       9.000          8.998                         0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.005                        -0.005
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.999                         0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          9.001                        -0.001
    106       Na     1       9.000          9.009                        -0.009
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.001                        -0.001
    109       Na     1       9.000          9.008                        -0.008
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          8.998                         0.002
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.007                        -0.007
    115       Na     1       9.000          8.999                         0.001
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                         0.000
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          8.997                         0.003
    128       Na     1       9.000          9.006                        -0.006

  Total Charge                                                           -0.468
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389657310        0.0610342690
  Core density on regular grids:             1151.9948854706       -0.0051145294
  Total charge density on r-space grids:        0.0559197396
  Total charge density g-space grids:           0.0559197396


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.534304118077671


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00238639    -0.00578033     0.00508231
      2      1      Na          0.00057569    -0.00373078    -0.00246582
      3      1      Na         -0.00323439     0.00031328    -0.00435685
      4      1      Na          0.00098944    -0.00365970    -0.00355721
      5      1      Na         -0.00336722     0.00102184     0.00522647
      6      1      Na         -0.00168756     0.00088855    -0.00425509
      7      1      Na         -0.00224894     0.00052983     0.00472084
      8      1      Na         -0.00256836    -0.00080155     0.00092785
      9      1      Na          0.00038602     0.00337577     0.00484884
     10      1      Na          0.00569200     0.00090021     0.00069351
     11      1      Na         -0.00299614    -0.00021491     0.00151761
     12      1      Na         -0.00167173     0.00467673    -0.00259033
     13      1      Na         -0.00225743     0.00342119     0.00023006
     14      1      Na          0.00284390     0.00267608     0.00309154
     15      1      Na          0.00414988    -0.00455536    -0.00244951
     16      1      Na         -0.00712803    -0.00084730    -0.00631466
     17      1      Na          0.00258968     0.00534195     0.00075773
     18      1      Na         -0.00401339     0.00265876     0.00320942
     19      1      Na          0.00022766    -0.00242279     0.00363742
     20      1      Na          0.00076705     0.00465641     0.00239335
     21      1      Na         -0.00005713    -0.00119919     0.00085765
     22      1      Na         -0.00088222    -0.00173101    -0.00426721
     23      1      Na          0.00283724    -0.00224027    -0.00193681
     24      1      Na          0.00252933     0.00263479    -0.00421967
     25      1      Na         -0.00208983    -0.00361438     0.00063620
     26      1      Na          0.00219671     0.00164694    -0.00446158
     27      1      Na          0.00179607    -0.00328683     0.00179531
     28      1      Na          0.00354235    -0.00323040    -0.00265357
     29      1      Na         -0.00000823     0.00018830    -0.00111003
     30      1      Na          0.00227071    -0.00282894    -0.00444224
     31      1      Na          0.00402741    -0.00411781     0.00393811
     32      1      Na          0.00206795    -0.00108945     0.00191746
     33      1      Na          0.00084977    -0.00057003    -0.00128332
     34      1      Na          0.00472446    -0.00407971     0.00236934
     35      1      Na          0.00611499    -0.00281863     0.00100360
     36      1      Na          0.00137669    -0.00160412    -0.00288340
     37      1      Na          0.00147153    -0.00597826    -0.00244306
     38      1      Na         -0.00263516    -0.00308273     0.00127565
     39      1      Na         -0.00331409    -0.00539928    -0.00191665
     40      1      Na         -0.00316869    -0.00176748    -0.00468234
     41      1      Na         -0.00368375    -0.00459963    -0.00095956
     42      1      Na         -0.00242824    -0.00187630    -0.00022488
     43      1      Na         -0.00080415    -0.00242946    -0.00309909
     44      1      Na         -0.00523964     0.00016002    -0.00187252
     45      1      Na         -0.00023964    -0.00122187    -0.00027732
     46      1      Na          0.00446068    -0.00242479    -0.00378406
     47      1      Na         -0.00101938    -0.00520947    -0.00274230
     48      1      Na          0.00106088     0.00271292    -0.00251515
     49      1      Na         -0.00236182     0.00377012    -0.00265423
     50      1      Na         -0.00196765    -0.00253431    -0.00531499
     51      1      Na         -0.00068777    -0.00200033    -0.00166649
     52      1      Na         -0.00005236    -0.00278747    -0.00149720
     53      1      Na          0.00084311     0.00001132     0.00298731
     54      1      Na         -0.00283243    -0.00293465    -0.00442652
     55      1      Na         -0.00171255     0.00336832    -0.00070889
     56      1      Na          0.00332307    -0.00463673     0.00065690
     57      1      Na         -0.00261570     0.00028843    -0.00073862
     58      1      Na         -0.00361423     0.00703777    -0.00498871
     59      1      Na          0.00607817    -0.00138566     0.00562374
     60      1      Na         -0.00652825     0.00745298    -0.00387945
     61      1      Na         -0.00138225    -0.00353037     0.00109024
     62      1      Na          0.00204422    -0.00253652    -0.00329958
     63      1      Na          0.00287520    -0.00411649     0.00591317
     64      1      Na          0.00194519     0.00350516    -0.00301320
     65      1      Na         -0.00351683     0.00465417     0.00498298
     66      1      Na         -0.00320962     0.00338070    -0.00461967
     67      1      Na          0.00207568    -0.00193856    -0.00160763
     68      1      Na         -0.00261779    -0.00338605     0.00061252
     69      1      Na          0.00183640    -0.00508962    -0.00465309
     70      1      Na          0.00315518    -0.00627267     0.00450324
     71      1      Na         -0.00279576     0.00432471    -0.00376351
     72      1      Na         -0.00095744    -0.00515839    -0.00230677
     73      1      Na         -0.00031184    -0.00064113    -0.00093049
     74      1      Na          0.00036421     0.00328642     0.00339080
     75      1      Na          0.00401848    -0.00023740    -0.00292044
     76      1      Na          0.00245720     0.00300440    -0.00411151
     77      1      Na         -0.00418295    -0.00478536    -0.00298873
     78      1      Na         -0.00033170    -0.00320609    -0.00396855
     79      1      Na          0.00353842    -0.00552173     0.00043982
     80      1      Na         -0.00398503     0.00229121    -0.00160171
     81      1      Na         -0.00142666     0.00471482     0.00462863
     82      1      Na         -0.00496040     0.00309391    -0.00331213
     83      1      Na          0.00062316     0.00015328    -0.00234401
     84      1      Na         -0.00034367    -0.00112235    -0.00373610
     85      1      Na         -0.00248313    -0.00466723    -0.00113109
     86      1      Na         -0.00478971     0.00171396     0.00245994
     87      1      Na         -0.00124037     0.00170217    -0.00114407
     88      1      Na         -0.00432780     0.00207376    -0.00066319
     89      1      Na         -0.00020536     0.00032751    -0.00205400
     90      1      Na          0.00454591    -0.00012784    -0.00517912
     91      1      Na          0.00171974    -0.00267473    -0.00112242
     92      1      Na          0.00200639    -0.00424363    -0.00293393
     93      1      Na         -0.00330347    -0.00259302    -0.00345574
     94      1      Na         -0.00594827    -0.00213682    -0.00319934
     95      1      Na         -0.00162998    -0.00489327    -0.00434951
     96      1      Na          0.00474413    -0.00463940     0.00177432
     97      1      Na         -0.00297940     0.00115752    -0.00239718
     98      1      Na          0.00438424    -0.00297490    -0.00606365
     99      1      Na         -0.00076449    -0.00077679    -0.00180008
    100      1      Na         -0.00185786    -0.00572704    -0.00378537
    101      1      Na         -0.00049283     0.00312102    -0.00269596
    102      1      Na          0.00138544     0.00268766    -0.00430070
    103      1      Na         -0.00508722    -0.00156401    -0.00549510
    104      1      Na          0.00408463    -0.00351821    -0.00174336
    105      1      Na         -0.00256670     0.00318706    -0.00206123
    106      1      Na         -0.00017666     0.00161574     0.00314453
    107      1      Na          0.00353460    -0.00239670    -0.00537770
    108      1      Na         -0.00189344     0.00248258     0.00234705
    109      1      Na          0.00090831    -0.00227207    -0.00256303
    110      1      Na         -0.00151792    -0.00252334    -0.00017654
    111      1      Na          0.00164891     0.00264243    -0.00374916
    112      1      Na          0.00475427     0.00700971    -0.00281619
    113      1      Na          0.00287574    -0.00022524     0.00368772
    114      1      Na          0.00380900     0.00222682     0.00383732
    115      1      Na          0.00246720     0.00023200    -0.00030831
    116      1      Na         -0.00334032    -0.00104823    -0.00412123
    117      1      Na         -0.00189330    -0.00323615     0.00546612
    118      1      Na         -0.00119626    -0.00427195    -0.00437044
    119      1      Na         -0.00082503    -0.00076854    -0.00001887
    120      1      Na          0.00546105     0.00376472    -0.00594679
    121      1      Na          0.00353405    -0.00284827    -0.00074643
    122      1      Na         -0.00112267    -0.00416470     0.00265806
    123      1      Na         -0.00375329     0.00564219     0.00423179
    124      1      Na          0.00270774    -0.00380167     0.00174935
    125      1      Na          0.00377083     0.00510968     0.00059012
    126      1      Na         -0.00076625    -0.00319798    -0.00030461
    127      1      Na          0.00630761     0.00554466    -0.00072868
    128      1      Na          0.00176492     0.00314964    -0.00396539
 SUM OF ATOMIC FORCES           0.00022712    -0.07599424    -0.12667890     0.14772515

 Centre of mass motion (COM):                            x =        0.0000083048
                                                         y =        0.0000090674
                                                         z =        0.0000063230

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               58
 TIME [fs]                    =                                        29.000000
 CONSERVED QUANTITY [hartree] =                              -0.603731966501E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.15               276.66
 ENERGY DRIFT PER ATOM [K]    =          0.103576204859E+03   0.189246781386E+02
 POTENTIAL ENERGY[hartree]    =         -0.603753430412E+04  -0.603756807111E+04
 KINETIC ENERGY [hartree]     =          0.208970870018E+00   0.204523091919E+00
 TEMPERATURE [K]              =                     346.392              339.019
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4287
              Total number of matrix elements:                            347247
              Average number of particle pairs:                               67
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5426
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4095
              Percentage non-zero blocks:                                  49.60
              Average number of blocks per CPU:                               64
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5193
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390353802        0.0609646198
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558502820
  Total charge density g-space grids:           0.0558502820

     1 Broy./Diag. 0.10E+00    4.7     0.01916084     -6037.5279435903 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390351953        0.0609648047
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558504669
  Total charge density g-space grids:           0.0558504669

     2 Broy./Diag. 0.10E+00    6.8     0.00016827     -6037.5083780018  1.96E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390340308        0.0609659692
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558516314
  Total charge density g-space grids:           0.0558516314

     3 Broy./Diag. 0.10E+00    7.7     0.00099127     -6037.5187010533 -1.03E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390337331        0.0609662669
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558519291
  Total charge density g-space grids:           0.0558519291

     4 Broy./Diag. 0.10E+00    8.1     0.00021474     -6037.5254593728 -6.76E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390334132        0.0609665868
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558522491
  Total charge density g-space grids:           0.0558522491

     5 Broy./Diag. 0.10E+00    8.7     0.00025334     -6037.5297597647 -4.30E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390334700        0.0609665300
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558521922
  Total charge density g-space grids:           0.0558521922

     6 Broy./Diag. 0.10E+00    9.5     0.00010037     -6037.5312438366 -1.48E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336627        0.0609663373
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558519995
  Total charge density g-space grids:           0.0558519995

     7 Broy./Diag. 0.10E+00   10.4     0.00027841     -6037.5310368364  2.07E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336608        0.0609663392
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520014
  Total charge density g-space grids:           0.0558520014

     8 Broy./Diag. 0.10E+00   11.5     0.00002334     -6037.5319513447 -9.15E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336401        0.0609663599
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520221
  Total charge density g-space grids:           0.0558520221

     9 Broy./Diag. 0.10E+00   12.7     0.00008966     -6037.5323839753 -4.33E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336371        0.0609663629
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520251
  Total charge density g-space grids:           0.0558520251

    10 Broy./Diag. 0.10E+00   14.1     0.00001006     -6037.5326661842 -2.82E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336291        0.0609663709
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520331
  Total charge density g-space grids:           0.0558520331

    11 Broy./Diag. 0.10E+00   14.1     0.00002774     -6037.5326802929 -1.41E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336290        0.0609663710
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520332
  Total charge density g-space grids:           0.0558520332

    12 Broy./Diag. 0.10E+00   14.2     0.00001328     -6037.5326204343  5.99E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336293        0.0609663707
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520329
  Total charge density g-space grids:           0.0558520329

    13 Broy./Diag. 0.10E+00   14.2     0.00000831     -6037.5325515463  6.89E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336314        0.0609663686
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520308
  Total charge density g-space grids:           0.0558520308

    14 Broy./Diag. 0.10E+00   14.2     0.00000547     -6037.5325042535  4.73E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336335        0.0609663665
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520288
  Total charge density g-space grids:           0.0558520288

    15 Broy./Diag. 0.10E+00   14.2     0.00000600     -6037.5324646559  3.96E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336329        0.0609663671
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520293
  Total charge density g-space grids:           0.0558520293

    16 Broy./Diag. 0.10E+00   14.2     0.00000121     -6037.5324417351  2.29E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336312        0.0609663688
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520310
  Total charge density g-space grids:           0.0558520310

    17 Broy./Diag. 0.10E+00   14.2     0.00000327     -6037.5324484999 -6.76E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336310        0.0609663690
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520312
  Total charge density g-space grids:           0.0558520312

    18 Broy./Diag. 0.10E+00   14.2     0.00000073     -6037.5324441296  4.37E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336308        0.0609663692
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520314
  Total charge density g-space grids:           0.0558520314

    19 Broy./Diag. 0.10E+00   14.1     0.00000085     -6037.5324416671  2.46E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336310        0.0609663690
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520312
  Total charge density g-space grids:           0.0558520312

    20 Broy./Diag. 0.10E+00   14.1     0.00000075     -6037.5324366963  4.97E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336312        0.0609663688
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520310
  Total charge density g-space grids:           0.0558520310

    21 Broy./Diag. 0.10E+00   14.1     0.00000050     -6037.5324330842  3.61E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336312        0.0609663688
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520310
  Total charge density g-space grids:           0.0558520310

    22 Broy./Diag. 0.10E+00   14.1     0.00000015     -6037.5324327807  3.04E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336312        0.0609663688
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520311
  Total charge density g-space grids:           0.0558520311

    23 Broy./Diag. 0.10E+00   14.1     0.00000026     -6037.5324346582 -1.88E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336311        0.0609663689
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520311
  Total charge density g-space grids:           0.0558520311

    24 Broy./Diag. 0.10E+00   14.1     0.00000003     -6037.5324355143 -8.56E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9390336311        0.0609663689
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520311
  Total charge density g-space grids:           0.0558520311

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.94013943847040
  Hartree energy:                                            3418.66787544225190
  Exchange-correlation energy:                               -901.49226372145290
  Electronic entropic energy:                                  -0.01744178754455
  Fermi energy:                                                 0.04147125334189

  Total energy:                                             -6037.53243551425294

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.005225                             -0.005225
       2     Na       1          8.994274                              0.005726
       3     Na       1          9.003542                             -0.003542
       4     Na       1          8.984090                              0.015910
       5     Na       1          9.001762                             -0.001762
       6     Na       1          9.006865                             -0.006865
       7     Na       1          8.986294                              0.013706
       8     Na       1          8.985124                              0.014876
       9     Na       1          8.996466                              0.003534
      10     Na       1          8.983009                              0.016991
      11     Na       1          8.988253                              0.011747
      12     Na       1          9.009488                             -0.009488
      13     Na       1          9.002493                             -0.002493
      14     Na       1          9.004120                             -0.004120
      15     Na       1          8.985586                              0.014414
      16     Na       1          8.979994                              0.020006
      17     Na       1          9.005556                             -0.005556
      18     Na       1          8.987836                              0.012164
      19     Na       1          9.027337                             -0.027337
      20     Na       1          9.022729                             -0.022729
      21     Na       1          8.980277                              0.019723
      22     Na       1          9.010771                             -0.010771
      23     Na       1          8.986404                              0.013596
      24     Na       1          8.954081                              0.045919
      25     Na       1          9.008164                             -0.008164
      26     Na       1          8.981464                              0.018536
      27     Na       1          9.021907                             -0.021907
      28     Na       1          8.995211                              0.004789
      29     Na       1          9.001556                             -0.001556
      30     Na       1          8.994419                              0.005581
      31     Na       1          9.004833                             -0.004833
      32     Na       1          9.002353                             -0.002353
      33     Na       1          8.981357                              0.018643
      34     Na       1          9.001922                             -0.001922
      35     Na       1          9.013482                             -0.013482
      36     Na       1          9.003470                             -0.003470
      37     Na       1          9.026167                             -0.026167
      38     Na       1          8.996518                              0.003482
      39     Na       1          9.004835                             -0.004835
      40     Na       1          8.993010                              0.006990
      41     Na       1          9.025947                             -0.025947
      42     Na       1          8.986058                              0.013942
      43     Na       1          9.013876                             -0.013876
      44     Na       1          8.986744                              0.013256
      45     Na       1          8.990969                              0.009031
      46     Na       1          8.992723                              0.007277
      47     Na       1          9.004235                             -0.004235
      48     Na       1          8.998007                              0.001993
      49     Na       1          9.022049                             -0.022049
      50     Na       1          9.019075                             -0.019075
      51     Na       1          9.004545                             -0.004545
      52     Na       1          9.012182                             -0.012182
      53     Na       1          8.982315                              0.017685
      54     Na       1          9.019190                             -0.019190
      55     Na       1          9.004828                             -0.004828
      56     Na       1          9.017213                             -0.017213
      57     Na       1          9.000536                             -0.000536
      58     Na       1          8.986916                              0.013084
      59     Na       1          9.005786                             -0.005786
      60     Na       1          8.991297                              0.008703
      61     Na       1          8.974290                              0.025710
      62     Na       1          9.015403                             -0.015403
      63     Na       1          9.005962                             -0.005962
      64     Na       1          9.021521                             -0.021521
      65     Na       1          8.986316                              0.013684
      66     Na       1          8.987453                              0.012547
      67     Na       1          9.006407                             -0.006407
      68     Na       1          8.958092                              0.041908
      69     Na       1          9.005523                             -0.005523
      70     Na       1          8.985369                              0.014631
      71     Na       1          8.982164                              0.017836
      72     Na       1          9.020805                             -0.020805
      73     Na       1          9.010945                             -0.010945
      74     Na       1          9.003464                             -0.003464
      75     Na       1          9.017055                             -0.017055
      76     Na       1          8.981370                              0.018630
      77     Na       1          9.020882                             -0.020882
      78     Na       1          9.006575                             -0.006575
      79     Na       1          9.002175                             -0.002175
      80     Na       1          9.022692                             -0.022692
      81     Na       1          8.971510                              0.028490
      82     Na       1          9.010030                             -0.010030
      83     Na       1          9.003187                             -0.003187
      84     Na       1          9.010610                             -0.010610
      85     Na       1          8.999117                              0.000883
      86     Na       1          8.996526                              0.003474
      87     Na       1          8.994606                              0.005394
      88     Na       1          9.022877                             -0.022877
      89     Na       1          8.996035                              0.003965
      90     Na       1          8.987324                              0.012676
      91     Na       1          9.000023                             -0.000023
      92     Na       1          8.993892                              0.006108
      93     Na       1          8.982841                              0.017159
      94     Na       1          8.986106                              0.013894
      95     Na       1          8.977517                              0.022483
      96     Na       1          9.020298                             -0.020298
      97     Na       1          8.980704                              0.019296
      98     Na       1          9.029284                             -0.029284
      99     Na       1          9.010049                             -0.010049
     100     Na       1          9.011179                             -0.011179
     101     Na       1          9.029589                             -0.029589
     102     Na       1          8.970030                              0.029970
     103     Na       1          8.996862                              0.003138
     104     Na       1          9.011315                             -0.011315
     105     Na       1          8.990142                              0.009858
     106     Na       1          8.990815                              0.009185
     107     Na       1          9.002795                             -0.002795
     108     Na       1          9.003217                             -0.003217
     109     Na       1          9.009242                             -0.009242
     110     Na       1          9.013756                             -0.013756
     111     Na       1          9.009380                             -0.009380
     112     Na       1          9.017143                             -0.017143
     113     Na       1          8.978955                              0.021045
     114     Na       1          8.984223                              0.015777
     115     Na       1          8.987058                              0.012942
     116     Na       1          8.982313                              0.017687
     117     Na       1          9.014997                             -0.014997
     118     Na       1          8.994059                              0.005941
     119     Na       1          8.989216                              0.010784
     120     Na       1          9.018599                             -0.018599
     121     Na       1          8.994114                              0.005886
     122     Na       1          8.996920                              0.003080
     123     Na       1          9.015975                             -0.015975
     124     Na       1          9.006538                             -0.006538
     125     Na       1          9.015845                             -0.015845
     126     Na       1          9.000611                             -0.000611
     127     Na       1          8.984242                              0.015758
     128     Na       1          9.007135                             -0.007135
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.008                        -0.008
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.001                        -0.001
      5       Na     1       9.000          9.008                        -0.008
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.011                        -0.011
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.000                        -0.000
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.001                        -0.001
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.010                        -0.010
     18       Na     1       9.000          9.001                        -0.001
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.012                        -0.012
     24       Na     1       9.000          8.999                         0.001
     25       Na     1       9.000          9.007                        -0.007
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.007                        -0.007
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.006                        -0.006
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.009                        -0.009
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          8.999                         0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.000                         0.000
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.005                        -0.005
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.000                         0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.002                        -0.002
     54       Na     1       9.000          9.007                        -0.007
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          8.999                         0.001
     57       Na     1       9.000          8.994                         0.006
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.001                        -0.001
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.998                         0.002
     63       Na     1       9.000          9.000                        -0.000
     64       Na     1       9.000          9.007                        -0.007
     65       Na     1       9.000          9.008                        -0.008
     66       Na     1       9.000          9.001                        -0.001
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.009                        -0.009
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.002                        -0.002
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          9.000                         0.000
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.000                         0.000
     76       Na     1       9.000          9.002                        -0.002
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.002                        -0.002
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.009                        -0.009
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.010                        -0.010
     84       Na     1       9.000          9.000                        -0.000
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.007                        -0.007
     89       Na     1       9.000          9.008                        -0.008
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.002                        -0.002
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.002                        -0.002
     96       Na     1       9.000          9.010                        -0.010
     97       Na     1       9.000          8.998                         0.002
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.999                         0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.009                        -0.009
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.001                        -0.001
    109       Na     1       9.000          9.008                        -0.008
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.002                        -0.002
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.007                        -0.007
    115       Na     1       9.000          8.998                         0.002
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          9.000                         0.000
    122       Na     1       9.000          9.001                        -0.001
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          8.997                         0.003
    128       Na     1       9.000          9.006                        -0.006

  Total Charge                                                           -0.468
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390336311        0.0609663689
  Core density on regular grids:             1151.9948856622       -0.0051143378
  Total charge density on r-space grids:        0.0558520311
  Total charge density g-space grids:           0.0558520311


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.532435746423289


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00183413    -0.00535729     0.00511614
      2      1      Na          0.00027699    -0.00351818    -0.00217186
      3      1      Na         -0.00302535     0.00061240    -0.00392759
      4      1      Na          0.00015477    -0.00299364    -0.00381060
      5      1      Na          0.00612670     0.00131625     0.00496157
      6      1      Na         -0.00197387     0.00122132    -0.00478727
      7      1      Na         -0.00237560    -0.00022302     0.00438319
      8      1      Na         -0.00201662    -0.00032657     0.00119416
      9      1      Na          0.00088382     0.00295755     0.00514504
     10      1      Na          0.00579999     0.00014816     0.00099249
     11      1      Na         -0.00284480    -0.00085647     0.00178864
     12      1      Na         -0.00200714     0.00486073    -0.00308544
     13      1      Na         -0.00242543     0.00321779     0.00066424
     14      1      Na          0.00216030     0.00282373     0.00266058
     15      1      Na          0.00402902    -0.00568778    -0.00274530
     16      1      Na          0.00241690    -0.00110102    -0.00622688
     17      1      Na          0.00259954    -0.00407507     0.00030744
     18      1      Na         -0.00372921     0.00243181     0.00303913
     19      1      Na         -0.00004771    -0.00258715     0.00381558
     20      1      Na          0.00012284     0.00428081     0.00223166
     21      1      Na         -0.00030013    -0.00132469     0.00012955
     22      1      Na         -0.00035643    -0.00186156    -0.00414013
     23      1      Na          0.00222529    -0.00224464    -0.00165731
     24      1      Na          0.00383671     0.00287114    -0.00471625
     25      1      Na         -0.00170672    -0.00388331     0.00094785
     26      1      Na          0.00167276     0.00125506    -0.00488172
     27      1      Na          0.00145829    -0.00259001     0.00142887
     28      1      Na          0.00345936    -0.00335636    -0.00275504
     29      1      Na          0.00062887    -0.00003733    -0.00136910
     30      1      Na          0.00282805    -0.00297928    -0.00429651
     31      1      Na          0.00414861    -0.00469523     0.00361617
     32      1      Na          0.00127284    -0.00135737     0.00152960
     33      1      Na          0.00013185    -0.00099767    -0.00173587
     34      1      Na          0.00449189    -0.00363944     0.00166012
     35      1      Na          0.00533500    -0.00306218     0.00130304
     36      1      Na          0.00187160    -0.00122925    -0.00300752
     37      1      Na          0.00217363    -0.00637275    -0.00231915
     38      1      Na         -0.00254218    -0.00377133     0.00106513
     39      1      Na         -0.00345995    -0.00481793    -0.00164356
     40      1      Na         -0.00265776    -0.00199195    -0.00483048
     41      1      Na         -0.00381300    -0.00475514    -0.00041431
     42      1      Na         -0.00219215    -0.00150032     0.00006181
     43      1      Na         -0.00051149    -0.00215654    -0.00289757
     44      1      Na         -0.00544057     0.00049298    -0.00211702
     45      1      Na          0.00036456    -0.00060777    -0.00045603
     46      1      Na          0.00458185    -0.00222446    -0.00340419
     47      1      Na         -0.00131308    -0.00528231    -0.00199189
     48      1      Na          0.00086125     0.00204083    -0.00260564
     49      1      Na         -0.00182485     0.00389208    -0.00236041
     50      1      Na         -0.00230367    -0.00234604    -0.00542042
     51      1      Na         -0.00097271    -0.00213147    -0.00184231
     52      1      Na         -0.00056259    -0.00235277    -0.00194451
     53      1      Na          0.00057951    -0.00072136     0.00255266
     54      1      Na         -0.00299311    -0.00309489    -0.00456116
     55      1      Na         -0.00121422     0.00341906    -0.00022709
     56      1      Na          0.00398904    -0.00391368     0.00095086
     57      1      Na         -0.00306886     0.00007043    -0.00055759
     58      1      Na         -0.00427878    -0.00312473    -0.00549550
     59      1      Na          0.00577585    -0.00152887     0.00497127
     60      1      Na         -0.00667217     0.00764451    -0.00365167
     61      1      Na         -0.00123204    -0.00422725     0.00017399
     62      1      Na          0.00185139    -0.00211045    -0.00339085
     63      1      Na          0.00311246    -0.00422944     0.00609355
     64      1      Na          0.00154331     0.00378831    -0.00330249
     65      1      Na         -0.00306570     0.00426082     0.00564539
     66      1      Na         -0.00339247     0.00387117    -0.00523365
     67      1      Na          0.00242200    -0.00231979    -0.00212393
     68      1      Na         -0.00304043    -0.00259439    -0.00004869
     69      1      Na          0.00156909     0.00479650    -0.00483638
     70      1      Na          0.00295078    -0.00651139     0.00550238
     71      1      Na         -0.00226466     0.00411747    -0.00462673
     72      1      Na         -0.00109494    -0.00466529    -0.00200267
     73      1      Na         -0.00060409    -0.00003081    -0.00124299
     74      1      Na          0.00068160     0.00279861     0.00367076
     75      1      Na          0.00437209     0.00006769    -0.00268541
     76      1      Na          0.00275317     0.00377421    -0.00399078
     77      1      Na         -0.00394445    -0.00378744    -0.00404247
     78      1      Na         -0.00001357    -0.00331151    -0.00343671
     79      1      Na          0.00331335    -0.00529728     0.00101405
     80      1      Na         -0.00407358     0.00145910    -0.00139326
     81      1      Na         -0.00116633     0.00413285     0.00362107
     82      1      Na         -0.00410334     0.00283265    -0.00283542
     83      1      Na          0.00076857     0.00078444    -0.00251388
     84      1      Na          0.00004615    -0.00161803    -0.00408866
     85      1      Na         -0.00207429    -0.00437288    -0.00086364
     86      1      Na         -0.00450409     0.00141127     0.00203162
     87      1      Na         -0.00138311     0.00113370    -0.00129241
     88      1      Na         -0.00459987     0.00234724    -0.00095333
     89      1      Na         -0.00078824    -0.00006263    -0.00167076
     90      1      Na          0.00471408    -0.00043925    -0.00496395
     91      1      Na          0.00198739    -0.00278848    -0.00072844
     92      1      Na          0.00183712    -0.00440156    -0.00308519
     93      1      Na         -0.00309435    -0.00261436    -0.00248006
     94      1      Na         -0.00568752    -0.00245657    -0.00283252
     95      1      Na         -0.00122131    -0.00512499    -0.00496937
     96      1      Na          0.00468650    -0.00519844     0.00236925
     97      1      Na         -0.00327476     0.00086973    -0.00185527
     98      1      Na          0.00412933    -0.00327708    -0.00562255
     99      1      Na         -0.00094752    -0.00106673    -0.00195034
    100      1      Na         -0.00205605    -0.00529241    -0.00386996
    101      1      Na         -0.00005554     0.00341564    -0.00251485
    102      1      Na          0.00091361     0.00299633    -0.00416377
    103      1      Na         -0.00505261    -0.00108519    -0.00533992
    104      1      Na          0.00382923    -0.00328445    -0.00190173
    105      1      Na         -0.00351821     0.00286373    -0.00224094
    106      1      Na          0.00055269     0.00126064     0.00257476
    107      1      Na          0.00319633    -0.00177814    -0.00582694
    108      1      Na         -0.00123487     0.00210699     0.00248434
    109      1      Na          0.00070200    -0.00286368    -0.00332282
    110      1      Na         -0.00196773    -0.00235903    -0.00059752
    111      1      Na          0.00118366     0.00312362    -0.00358637
    112      1      Na          0.00403651     0.00626677    -0.00304687
    113      1      Na          0.00383845    -0.00000231     0.00377994
    114      1      Na          0.00368007     0.00252605     0.00340029
    115      1      Na          0.00293994    -0.00029490     0.00066576
    116      1      Na         -0.00362676    -0.00127714    -0.00355107
    117      1      Na         -0.00204060    -0.00286340     0.00561944
    118      1      Na         -0.00153227    -0.00475242    -0.00461980
    119      1      Na         -0.00100385    -0.00062471     0.00102500
    120      1      Na          0.00458266     0.00412304    -0.00610137
    121      1      Na          0.00337569    -0.00268293    -0.00102574
    122      1      Na         -0.00127941    -0.00374689     0.00244514
    123      1      Na         -0.00391707    -0.00448984     0.00440334
    124      1      Na          0.00256180    -0.00442230     0.00204907
    125      1      Na          0.00405597     0.00494400     0.00089871
    126      1      Na         -0.00120701    -0.00302736    -0.00076038
    127      1      Na         -0.00351096     0.00606685    -0.00028160
    128      1      Na          0.00155503     0.00332347    -0.00407133
 SUM OF ATOMIC FORCES           0.00563006    -0.09901244    -0.12995605     0.16347396

 Centre of mass motion (COM):                            x =        0.0000082299
                                                         y =        0.0000086411
                                                         z =        0.0000057700

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               59
 TIME [fs]                    =                                        29.500000
 CONSERVED QUANTITY [hartree] =                              -0.603731785280E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.06               277.11
 ENERGY DRIFT PER ATOM [K]    =          0.108046900866E+03   0.204352242865E+02
 POTENTIAL ENERGY[hartree]    =         -0.603753243575E+04  -0.603756746712E+04
 KINETIC ENERGY [hartree]     =          0.204607023436E+00   0.204524514487E+00
 TEMPERATURE [K]              =                     339.159              339.022
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4291
              Total number of matrix elements:                            347571
              Average number of particle pairs:                               68
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5431
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4099
              Percentage non-zero blocks:                                  49.65
              Average number of blocks per CPU:                               65
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5198
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390121797        0.0609878203
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558692200
  Total charge density g-space grids:           0.0558692200

     1 Broy./Diag. 0.10E+00    4.7     0.02254369     -6037.5230622159 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390119697        0.0609880303
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558694300
  Total charge density g-space grids:           0.0558694300

     2 Broy./Diag. 0.10E+00    6.8     0.00021238     -6037.5488823050 -2.58E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390106004        0.0609893996
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558707993
  Total charge density g-space grids:           0.0558707993

     3 Broy./Diag. 0.10E+00    7.7     0.00128312     -6037.5367254330  1.22E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390102288        0.0609897712
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558711709
  Total charge density g-space grids:           0.0558711709

     4 Broy./Diag. 0.10E+00    8.1     0.00027815     -6037.5298506612  6.87E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390098490        0.0609901510
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558715507
  Total charge density g-space grids:           0.0558715507

     5 Broy./Diag. 0.10E+00    8.7     0.00029416     -6037.5262921751  3.56E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390098811        0.0609901189
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558715186
  Total charge density g-space grids:           0.0558715186

     6 Broy./Diag. 0.10E+00    9.5     0.00016417     -6037.5262300443  6.21E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390099743        0.0609900257
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558714254
  Total charge density g-space grids:           0.0558714254

     7 Broy./Diag. 0.10E+00   10.4     0.00029806     -6037.5283046585 -2.07E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100020        0.0609899980
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713977
  Total charge density g-space grids:           0.0558713977

     8 Broy./Diag. 0.10E+00   11.5     0.00005532     -6037.5291430398 -8.38E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100780        0.0609899220
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713217
  Total charge density g-space grids:           0.0558713217

     9 Broy./Diag. 0.10E+00   12.7     0.00016071     -6037.5293346004 -1.92E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100737        0.0609899263
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713260
  Total charge density g-space grids:           0.0558713260

    10 Broy./Diag. 0.10E+00   14.1     0.00000981     -6037.5295702839 -2.36E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100496        0.0609899504
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713501
  Total charge density g-space grids:           0.0558713501

    11 Broy./Diag. 0.10E+00   14.1     0.00003843     -6037.5294043653  1.66E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100442        0.0609899558
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713555
  Total charge density g-space grids:           0.0558713555

    12 Broy./Diag. 0.10E+00   14.1     0.00001160     -6037.5293856718  1.87E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100401        0.0609899599
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713596
  Total charge density g-space grids:           0.0558713596

    13 Broy./Diag. 0.10E+00   14.2     0.00001153     -6037.5293878031 -2.13E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100437        0.0609899563
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713560
  Total charge density g-space grids:           0.0558713560

    14 Broy./Diag. 0.10E+00   14.2     0.00000907     -6037.5294338621 -4.61E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100464        0.0609899536
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713533
  Total charge density g-space grids:           0.0558713533

    15 Broy./Diag. 0.10E+00   14.2     0.00000632     -6037.5294634833 -2.96E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100465        0.0609899535
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713532
  Total charge density g-space grids:           0.0558713532

    16 Broy./Diag. 0.10E+00   14.2     0.00000166     -6037.5294497345  1.37E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100464        0.0609899536
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713533
  Total charge density g-space grids:           0.0558713533

    17 Broy./Diag. 0.10E+00   14.2     0.00000331     -6037.5294160665  3.37E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100462        0.0609899538
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713535
  Total charge density g-space grids:           0.0558713535

    18 Broy./Diag. 0.10E+00   14.2     0.00000046     -6037.5294025122  1.36E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100457        0.0609899543
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713540
  Total charge density g-space grids:           0.0558713540

    19 Broy./Diag. 0.10E+00   14.2     0.00000115     -6037.5294013527  1.16E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100455        0.0609899545
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713543
  Total charge density g-space grids:           0.0558713543

    20 Broy./Diag. 0.10E+00   14.1     0.00000067     -6037.5294024494 -1.10E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100454        0.0609899546
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713543
  Total charge density g-space grids:           0.0558713543

    21 Broy./Diag. 0.10E+00   14.1     0.00000044     -6037.5294039576 -1.51E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100456        0.0609899544
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713541
  Total charge density g-space grids:           0.0558713541

    22 Broy./Diag. 0.10E+00   14.1     0.00000025     -6037.5294038955  6.21E-08

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100458        0.0609899542
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713539
  Total charge density g-space grids:           0.0558713539

    23 Broy./Diag. 0.10E+00   14.1     0.00000026     -6037.5294039767 -8.12E-08

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100458        0.0609899542
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713539
  Total charge density g-space grids:           0.0558713539

    24 Broy./Diag. 0.10E+00   14.1     0.00000004     -6037.5294040151 -3.85E-08

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9390100458        0.0609899542
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713539
  Total charge density g-space grids:           0.0558713539

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.94985230142538
  Hartree energy:                                            3418.66310041889938
  Exchange-correlation energy:                               -901.49426655142747
  Electronic entropic energy:                                  -0.01734529758018
  Fermi energy:                                                 0.04143609940271

  Total energy:                                             -6037.52940401514297

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.012417                             -0.012417
       2     Na       1          8.994044                              0.005956
       3     Na       1          9.004596                             -0.004596
       4     Na       1          8.983523                              0.016477
       5     Na       1          9.003064                             -0.003064
       6     Na       1          9.002236                             -0.002236
       7     Na       1          8.995957                              0.004043
       8     Na       1          8.976098                              0.023902
       9     Na       1          9.002679                             -0.002679
      10     Na       1          8.991465                              0.008535
      11     Na       1          8.991477                              0.008523
      12     Na       1          9.010174                             -0.010174
      13     Na       1          9.002771                             -0.002771
      14     Na       1          9.004594                             -0.004594
      15     Na       1          8.986221                              0.013779
      16     Na       1          8.976828                              0.023172
      17     Na       1          9.002064                             -0.002064
      18     Na       1          8.991983                              0.008017
      19     Na       1          9.013275                             -0.013275
      20     Na       1          9.022608                             -0.022608
      21     Na       1          8.980424                              0.019576
      22     Na       1          9.010093                             -0.010093
      23     Na       1          8.986352                              0.013648
      24     Na       1          8.957056                              0.042944
      25     Na       1          9.009120                             -0.009120
      26     Na       1          8.982256                              0.017744
      27     Na       1          9.024132                             -0.024132
      28     Na       1          8.996293                              0.003707
      29     Na       1          9.001728                             -0.001728
      30     Na       1          8.990254                              0.009746
      31     Na       1          9.009990                             -0.009990
      32     Na       1          8.993220                              0.006780
      33     Na       1          8.984337                              0.015663
      34     Na       1          9.004608                             -0.004608
      35     Na       1          9.004905                             -0.004905
      36     Na       1          9.004299                             -0.004299
      37     Na       1          9.029020                             -0.029020
      38     Na       1          8.995837                              0.004163
      39     Na       1          9.007005                             -0.007005
      40     Na       1          8.993432                              0.006568
      41     Na       1          9.029123                             -0.029123
      42     Na       1          8.987343                              0.012657
      43     Na       1          9.013903                             -0.013903
      44     Na       1          8.986266                              0.013734
      45     Na       1          8.990522                              0.009478
      46     Na       1          8.994754                              0.005246
      47     Na       1          9.010341                             -0.010341
      48     Na       1          9.000134                             -0.000134
      49     Na       1          9.010605                             -0.010605
      50     Na       1          9.020247                             -0.020247
      51     Na       1          9.002207                             -0.002207
      52     Na       1          9.013256                             -0.013256
      53     Na       1          8.982845                              0.017155
      54     Na       1          9.018556                             -0.018556
      55     Na       1          9.004424                             -0.004424
      56     Na       1          9.019371                             -0.019371
      57     Na       1          9.003656                             -0.003656
      58     Na       1          8.991862                              0.008138
      59     Na       1          9.002141                             -0.002141
      60     Na       1          8.995410                              0.004590
      61     Na       1          8.974147                              0.025853
      62     Na       1          9.016233                             -0.016233
      63     Na       1          9.006320                             -0.006320
      64     Na       1          9.021244                             -0.021244
      65     Na       1          8.984688                              0.015312
      66     Na       1          8.992619                              0.007381
      67     Na       1          8.993367                              0.006633
      68     Na       1          8.963842                              0.036158
      69     Na       1          9.002929                             -0.002929
      70     Na       1          8.986915                              0.013085
      71     Na       1          8.979845                              0.020155
      72     Na       1          9.029866                             -0.029866
      73     Na       1          9.000787                             -0.000787
      74     Na       1          9.003388                             -0.003388
      75     Na       1          9.020655                             -0.020655
      76     Na       1          8.981298                              0.018702
      77     Na       1          9.016964                             -0.016964
      78     Na       1          9.007675                             -0.007675
      79     Na       1          9.003648                             -0.003648
      80     Na       1          9.023560                             -0.023560
      81     Na       1          8.971110                              0.028890
      82     Na       1          9.011366                             -0.011366
      83     Na       1          9.003059                             -0.003059
      84     Na       1          9.012061                             -0.012061
      85     Na       1          8.998507                              0.001493
      86     Na       1          8.996023                              0.003977
      87     Na       1          8.994536                              0.005464
      88     Na       1          9.023198                             -0.023198
      89     Na       1          8.997976                              0.002024
      90     Na       1          8.989819                              0.010181
      91     Na       1          8.989571                              0.010429
      92     Na       1          8.999936                              0.000064
      93     Na       1          8.984863                              0.015137
      94     Na       1          8.986674                              0.013326
      95     Na       1          8.977323                              0.022677
      96     Na       1          9.021446                             -0.021446
      97     Na       1          8.971685                              0.028315
      98     Na       1          9.013703                             -0.013703
      99     Na       1          9.010794                             -0.010794
     100     Na       1          9.011481                             -0.011481
     101     Na       1          9.018790                             -0.018790
     102     Na       1          8.973131                              0.026869
     103     Na       1          8.999338                              0.000662
     104     Na       1          9.013190                             -0.013190
     105     Na       1          8.989320                              0.010680
     106     Na       1          8.993252                              0.006748
     107     Na       1          9.005171                             -0.005171
     108     Na       1          8.999655                              0.000345
     109     Na       1          9.011149                             -0.011149
     110     Na       1          9.012839                             -0.012839
     111     Na       1          9.008656                             -0.008656
     112     Na       1          9.016851                             -0.016851
     113     Na       1          8.979247                              0.020753
     114     Na       1          8.988697                              0.011303
     115     Na       1          8.990931                              0.009069
     116     Na       1          8.984802                              0.015198
     117     Na       1          9.015416                             -0.015416
     118     Na       1          8.996580                              0.003420
     119     Na       1          8.989082                              0.010918
     120     Na       1          9.019323                             -0.019323
     121     Na       1          8.988544                              0.011456
     122     Na       1          9.000130                             -0.000130
     123     Na       1          9.016485                             -0.016485
     124     Na       1          9.007328                             -0.007328
     125     Na       1          9.018938                             -0.018938
     126     Na       1          8.991113                              0.008887
     127     Na       1          8.984775                              0.015225
     128     Na       1          9.002739                             -0.002739
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.008                        -0.008
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.000                        -0.000
      5       Na     1       9.000          9.009                        -0.009
      6       Na     1       9.000          9.004                        -0.004
      7       Na     1       9.000          9.011                        -0.011
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.000                        -0.000
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.010                        -0.010
     15       Na     1       9.000          9.001                        -0.001
     16       Na     1       9.000          9.002                        -0.002
     17       Na     1       9.000          9.010                        -0.010
     18       Na     1       9.000          9.001                        -0.001
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.012                        -0.012
     24       Na     1       9.000          8.999                         0.001
     25       Na     1       9.000          9.007                        -0.007
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.005                        -0.005
     28       Na     1       9.000          9.007                        -0.007
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.009                        -0.009
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          8.999                         0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.000                        -0.000
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.006                        -0.006
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.000                         0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.007                        -0.007
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          8.999                         0.001
     57       Na     1       9.000          8.993                         0.007
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.001                        -0.001
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                        -0.000
     64       Na     1       9.000          9.007                        -0.007
     65       Na     1       9.000          9.009                        -0.009
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.007                        -0.007
     69       Na     1       9.000          9.009                        -0.009
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.001                        -0.001
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          8.999                         0.001
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          8.999                         0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.002                        -0.002
     80       Na     1       9.000          9.000                         0.000
     81       Na     1       9.000          9.010                        -0.010
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.010                        -0.010
     84       Na     1       9.000          9.000                        -0.000
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.007                        -0.007
     89       Na     1       9.000          9.008                        -0.008
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.002                        -0.002
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.010                        -0.010
     97       Na     1       9.000          8.996                         0.004
     98       Na     1       9.000          9.003                        -0.003
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.998                         0.002
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          9.001                        -0.001
    106       Na     1       9.000          9.009                        -0.009
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.001                        -0.001
    109       Na     1       9.000          9.008                        -0.008
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.001                        -0.001
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.007                        -0.007
    115       Na     1       9.000          8.998                         0.002
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.001                        -0.001
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          8.997                         0.003
    128       Na     1       9.000          9.006                        -0.006

  Total Charge                                                           -0.468
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9390100457        0.0609899543
  Core density on regular grids:             1151.9948813997       -0.0051186003
  Total charge density on r-space grids:        0.0558713540
  Total charge density g-space grids:           0.0558713540


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.529404088878437


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00227553    -0.00497877     0.00522516
      2      1      Na          0.00003693    -0.00335754    -0.00184857
      3      1      Na         -0.00281351     0.00092612    -0.00355859
      4      1      Na         -0.00061938    -0.00238699    -0.00410228
      5      1      Na          0.00531604     0.00157306     0.00468304
      6      1      Na         -0.00182885     0.00171849     0.00394088
      7      1      Na         -0.00259425    -0.00009307     0.00411269
      8      1      Na         -0.00110886     0.00010101     0.00113861
      9      1      Na          0.00136588     0.00245768     0.00544350
     10      1      Na          0.00589157    -0.00065126     0.00042796
     11      1      Na         -0.00267700    -0.00141863     0.00210380
     12      1      Na         -0.00229283     0.00509299    -0.00357366
     13      1      Na         -0.00254996     0.00301301     0.00111865
     14      1      Na          0.00241291     0.00295109     0.00228219
     15      1      Na          0.00425079    -0.00651255    -0.00293050
     16      1      Na          0.00133562    -0.00122795    -0.00575724
     17      1      Na          0.00270014    -0.00349304    -0.00010492
     18      1      Na         -0.00346029     0.00222988     0.00277405
     19      1      Na         -0.00079773    -0.00273350     0.00450118
     20      1      Na          0.00044204     0.00393845     0.00198978
     21      1      Na         -0.00060937    -0.00149255    -0.00063661
     22      1      Na          0.00012238    -0.00200982    -0.00401093
     23      1      Na          0.00165975    -0.00232829    -0.00142315
     24      1      Na          0.00497472     0.00302664    -0.00491764
     25      1      Na         -0.00123789     0.00527627     0.00118712
     26      1      Na          0.00118190     0.00082760    -0.00533415
     27      1      Na          0.00113807    -0.00201540     0.00115186
     28      1      Na          0.00335628    -0.00352584    -0.00289393
     29      1      Na          0.00121507    -0.00023738    -0.00165347
     30      1      Na          0.00346299    -0.00314402    -0.00408343
     31      1      Na          0.00434134    -0.00526732     0.00324374
     32      1      Na          0.00202813    -0.00055605     0.00162352
     33      1      Na         -0.00068677    -0.00143811    -0.00218863
     34      1      Na          0.00436610    -0.00329371     0.00200758
     35      1      Na          0.00425976    -0.00285518     0.00156861
     36      1      Na          0.00238840    -0.00085523    -0.00313462
     37      1      Na          0.00287408    -0.00674890    -0.00220685
     38      1      Na         -0.00242350    -0.00451656     0.00092127
     39      1      Na         -0.00368953    -0.00460618    -0.00176310
     40      1      Na         -0.00212488    -0.00221992    -0.00500558
     41      1      Na         -0.00398402    -0.00482626    -0.00078253
     42      1      Na         -0.00192078    -0.00113388     0.00032385
     43      1      Na         -0.00015640    -0.00196993    -0.00271377
     44      1      Na          0.00412363     0.00081266    -0.00231553
     45      1      Na          0.00101229     0.00001810    -0.00074458
     46      1      Na          0.00457860    -0.00184900    -0.00294343
     47      1      Na         -0.00160225    -0.00554021    -0.00130783
     48      1      Na          0.00066881     0.00248332    -0.00258081
     49      1      Na         -0.00167084     0.00405170    -0.00275471
     50      1      Na         -0.00266007    -0.00212084     0.00449526
     51      1      Na         -0.00126322    -0.00229017    -0.00205422
     52      1      Na         -0.00102591    -0.00199503    -0.00241664
     53      1      Na          0.00034872    -0.00148005     0.00215061
     54      1      Na         -0.00314857    -0.00329446    -0.00474473
     55      1      Na         -0.00163693     0.00367518     0.00038227
     56      1      Na          0.00422815    -0.00360384     0.00119361
     57      1      Na         -0.00354099    -0.00007497    -0.00038804
     58      1      Na         -0.00499268    -0.00310314    -0.00608979
     59      1      Na          0.00557572    -0.00161702     0.00438750
     60      1      Na         -0.00675850    -0.00331883    -0.00348801
     61      1      Na         -0.00107918    -0.00351364    -0.00026585
     62      1      Na          0.00159216    -0.00177554    -0.00350472
     63      1      Na          0.00330378    -0.00438642     0.00630252
     64      1      Na          0.00112515     0.00307236    -0.00361025
     65      1      Na         -0.00268445     0.00383592    -0.00425013
     66      1      Na         -0.00362356     0.00442224    -0.00591730
     67      1      Na          0.00229798    -0.00274685    -0.00301438
     68      1      Na         -0.00344011    -0.00295918    -0.00071669
     69      1      Na          0.00131088     0.00467696    -0.00499361
     70      1      Na          0.00257561    -0.00669956     0.00643176
     71      1      Na         -0.00307250     0.00367005    -0.00583426
     72      1      Na         -0.00113787    -0.00405914    -0.00165606
     73      1      Na         -0.00136260     0.00099463    -0.00151379
     74      1      Na          0.00099775     0.00226515     0.00393942
     75      1      Na         -0.00484091     0.00038698    -0.00244951
     76      1      Na          0.00313412     0.00468956    -0.00387849
     77      1      Na         -0.00318771    -0.00331278    -0.00515778
     78      1      Na          0.00031178    -0.00339498    -0.00292435
     79      1      Na          0.00312518    -0.00505194     0.00154221
     80      1      Na         -0.00418372     0.00064335    -0.00118482
     81      1      Na         -0.00098262     0.00359044     0.00277887
     82      1      Na         -0.00348530     0.00261207    -0.00230425
     83      1      Na          0.00097341     0.00141505    -0.00271602
     84      1      Na          0.00031749    -0.00202044    -0.00447057
     85      1      Na         -0.00161566    -0.00411414    -0.00062709
     86      1      Na         -0.00420651     0.00114904     0.00165223
     87      1      Na         -0.00156620     0.00052330    -0.00144839
     88      1      Na         -0.00491814     0.00271292    -0.00120565
     89      1      Na         -0.00136990    -0.00047616    -0.00129395
     90      1      Na          0.00482712    -0.00076112    -0.00476224
     91      1      Na          0.00263051    -0.00335454    -0.00031760
     92      1      Na          0.00169537    -0.00455156    -0.00318454
     93      1      Na         -0.00285612    -0.00277207    -0.00168325
     94      1      Na         -0.00542285    -0.00273671    -0.00241765
     95      1      Na         -0.00085232    -0.00532160     0.00506888
     96      1      Na          0.00453943    -0.00536061     0.00255809
     97      1      Na         -0.00360973    -0.00012206    -0.00104271
     98      1      Na          0.00387243    -0.00239146    -0.00437416
     99      1      Na         -0.00108589    -0.00134425    -0.00215499
    100      1      Na         -0.00223712    -0.00496680    -0.00394620
    101      1      Na          0.00087927     0.00365340    -0.00192675
    102      1      Na          0.00033820     0.00329211    -0.00412150
    103      1      Na         -0.00509024    -0.00069479    -0.00525833
    104      1      Na          0.00374891    -0.00283094    -0.00220501
    105      1      Na         -0.00455304     0.00263494    -0.00243974
    106      1      Na          0.00122682     0.00094828     0.00204666
    107      1      Na          0.00297903    -0.00107315     0.00366317
    108      1      Na         -0.00042853     0.00143649     0.00292885
    109      1      Na          0.00051836    -0.00306986    -0.00370042
    110      1      Na         -0.00242718    -0.00215929    -0.00101324
    111      1      Na          0.00075441     0.00353416    -0.00340706
    112      1      Na          0.00334368     0.00564880    -0.00329786
    113      1      Na          0.00475649     0.00022337     0.00396820
    114      1      Na          0.00361348     0.00263837     0.00312527
    115      1      Na          0.00360177    -0.00072089     0.00136159
    116      1      Na         -0.00379760    -0.00145732    -0.00302597
    117      1      Na         -0.00215348    -0.00252347     0.00569041
    118      1      Na         -0.00185719     0.00558091    -0.00481486
    119      1      Na         -0.00121090    -0.00094043     0.00163928
    120      1      Na          0.00387069     0.00455296    -0.00618568
    121      1      Na          0.00304801    -0.00213947    -0.00165501
    122      1      Na         -0.00146943    -0.00332624     0.00220095
    123      1      Na         -0.00406564    -0.00405891     0.00456331
    124      1      Na          0.00242036    -0.00513555     0.00140407
    125      1      Na          0.00436703     0.00482173     0.00119217
    126      1      Na         -0.00215867    -0.00285373    -0.00173257
    127      1      Na         -0.00319673     0.00658915     0.00013287
    128      1      Na          0.00133554     0.00346107    -0.00419849
 SUM OF ATOMIC FORCES           0.00225919    -0.08950995    -0.10568713     0.13851680

 Centre of mass motion (COM):                            x =        0.0000082012
                                                         y =        0.0000082354
                                                         z =        0.0000052897

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               60
 TIME [fs]                    =                                        30.000000
 CONSERVED QUANTITY [hartree] =                              -0.603731506411E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.24               277.54
 ENERGY DRIFT PER ATOM [K]    =          0.114926570807E+03   0.220100800619E+02
 POTENTIAL ENERGY[hartree]    =         -0.603752940409E+04  -0.603756683274E+04
 KINETIC ENERGY [hartree]     =          0.202201301293E+00   0.204485794267E+00
 TEMPERATURE [K]              =                     335.171              338.958
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4301
              Total number of matrix elements:                            348381
              Average number of particle pairs:                               68
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5444
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4109
              Percentage non-zero blocks:                                  49.77
              Average number of blocks per CPU:                               65
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5211
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389611589        0.0610388411
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559211807
  Total charge density g-space grids:           0.0559211807

     1 Broy./Diag. 0.10E+00    4.7     0.02431115     -6037.5170484289 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389608307        0.0610391693
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559215089
  Total charge density g-space grids:           0.0559215089

     2 Broy./Diag. 0.10E+00    6.8     0.00032881     -6037.4848590277  3.22E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389590801        0.0610409199
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559232594
  Total charge density g-space grids:           0.0559232594

     3 Broy./Diag. 0.10E+00    7.7     0.00160238     -6037.4990374087 -1.42E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389583523        0.0610416477
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559239872
  Total charge density g-space grids:           0.0559239872

     4 Broy./Diag. 0.10E+00    8.1     0.00048488     -6037.5106966184 -1.17E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389577312        0.0610422688
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559246084
  Total charge density g-space grids:           0.0559246084

     5 Broy./Diag. 0.10E+00    8.7     0.00046139     -6037.5184907958 -7.79E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389578269        0.0610421731
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559245126
  Total charge density g-space grids:           0.0559245126

     6 Broy./Diag. 0.10E+00    9.5     0.00029995     -6037.5209440566 -2.45E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580569        0.0610419431
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242826
  Total charge density g-space grids:           0.0559242826

     7 Broy./Diag. 0.10E+00   10.4     0.00058411     -6037.5209085965  3.55E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580701        0.0610419299
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242694
  Total charge density g-space grids:           0.0559242694

     8 Broy./Diag. 0.10E+00   11.5     0.00005491     -6037.5221639820 -1.26E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580852        0.0610419148
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242544
  Total charge density g-space grids:           0.0559242544

     9 Broy./Diag. 0.10E+00   12.7     0.00011851     -6037.5224936832 -3.30E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580735        0.0610419265
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242661
  Total charge density g-space grids:           0.0559242661

    10 Broy./Diag. 0.10E+00   14.1     0.00004587     -6037.5228393436 -3.46E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580625        0.0610419375
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242771
  Total charge density g-space grids:           0.0559242771

    11 Broy./Diag. 0.10E+00   14.1     0.00003601     -6037.5229416055 -1.02E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580527        0.0610419473
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242868
  Total charge density g-space grids:           0.0559242868

    12 Broy./Diag. 0.10E+00   14.1     0.00002553     -6037.5229367071  4.90E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580480        0.0610419520
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242916
  Total charge density g-space grids:           0.0559242916

    13 Broy./Diag. 0.10E+00   14.2     0.00001530     -6037.5228497179  8.70E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580521        0.0610419479
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242874
  Total charge density g-space grids:           0.0559242874

    14 Broy./Diag. 0.10E+00   14.1     0.00000863     -6037.5227693973  8.03E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580592        0.0610419408
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242803
  Total charge density g-space grids:           0.0559242803

    15 Broy./Diag. 0.10E+00   14.1     0.00001476     -6037.5226880938  8.13E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580583        0.0610419417
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242812
  Total charge density g-space grids:           0.0559242812

    16 Broy./Diag. 0.10E+00   14.2     0.00000119     -6037.5226394858  4.86E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580551        0.0610419449
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242844
  Total charge density g-space grids:           0.0559242844

    17 Broy./Diag. 0.10E+00   14.1     0.00000341     -6037.5226602792 -2.08E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580546        0.0610419454
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242849
  Total charge density g-space grids:           0.0559242849

    18 Broy./Diag. 0.10E+00   14.2     0.00000077     -6037.5226640787 -3.80E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580541        0.0610419459
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242854
  Total charge density g-space grids:           0.0559242854

    19 Broy./Diag. 0.10E+00   14.1     0.00000116     -6037.5226648122 -7.34E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580544        0.0610419456
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242852
  Total charge density g-space grids:           0.0559242852

    20 Broy./Diag. 0.10E+00   14.1     0.00000103     -6037.5226605537  4.26E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580546        0.0610419454
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242850
  Total charge density g-space grids:           0.0559242850

    21 Broy./Diag. 0.10E+00   14.1     0.00000069     -6037.5226567339  3.82E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580547        0.0610419453
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242849
  Total charge density g-space grids:           0.0559242849

    22 Broy./Diag. 0.10E+00   14.1     0.00000022     -6037.5226565356  1.98E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580548        0.0610419452
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242847
  Total charge density g-space grids:           0.0559242847

    23 Broy./Diag. 0.10E+00   14.1     0.00000034     -6037.5226583067 -1.77E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580548        0.0610419452
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242848
  Total charge density g-space grids:           0.0559242848

    24 Broy./Diag. 0.10E+00   14.1     0.00000005     -6037.5226592623 -9.56E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9389580548        0.0610419452
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242848
  Total charge density g-space grids:           0.0559242848

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.96213982812878
  Hartree energy:                                            3418.65931929015414
  Exchange-correlation energy:                               -901.49609126073983
  Electronic entropic energy:                                  -0.01728223373055
  Fermi energy:                                                 0.04142133476380

  Total energy:                                             -6037.52265926229575

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.016066                             -0.016066
       2     Na       1          8.993614                              0.006386
       3     Na       1          9.004984                             -0.004984
       4     Na       1          8.984165                              0.015835
       5     Na       1          9.002601                             -0.002601
       6     Na       1          9.001702                             -0.001702
       7     Na       1          8.996560                              0.003440
       8     Na       1          8.976561                              0.023439
       9     Na       1          9.005478                             -0.005478
      10     Na       1          8.994321                              0.005679
      11     Na       1          8.990649                              0.009351
      12     Na       1          9.010147                             -0.010147
      13     Na       1          9.003154                             -0.003154
      14     Na       1          9.003806                             -0.003806
      15     Na       1          8.985864                              0.014136
      16     Na       1          8.975835                              0.024165
      17     Na       1          9.002218                             -0.002218
      18     Na       1          8.992207                              0.007793
      19     Na       1          9.012857                             -0.012857
      20     Na       1          9.017807                             -0.017807
      21     Na       1          8.985286                              0.014714
      22     Na       1          9.009588                             -0.009588
      23     Na       1          8.986003                              0.013997
      24     Na       1          8.957681                              0.042319
      25     Na       1          9.006392                             -0.006392
      26     Na       1          8.977999                              0.022001
      27     Na       1          9.026007                             -0.026007
      28     Na       1          8.996096                              0.003904
      29     Na       1          8.998744                              0.001256
      30     Na       1          8.991384                              0.008616
      31     Na       1          9.010467                             -0.010467
      32     Na       1          8.986288                              0.013712
      33     Na       1          8.989570                              0.010430
      34     Na       1          9.008609                             -0.008609
      35     Na       1          9.000075                             -0.000075
      36     Na       1          9.004874                             -0.004874
      37     Na       1          9.029981                             -0.029981
      38     Na       1          8.996110                              0.003890
      39     Na       1          9.007567                             -0.007567
      40     Na       1          8.993281                              0.006719
      41     Na       1          9.030546                             -0.030546
      42     Na       1          8.989833                              0.010167
      43     Na       1          9.014003                             -0.014003
      44     Na       1          8.986010                              0.013990
      45     Na       1          8.989438                              0.010562
      46     Na       1          8.995012                              0.004988
      47     Na       1          9.010878                             -0.010878
      48     Na       1          8.987924                              0.012076
      49     Na       1          9.009638                             -0.009638
      50     Na       1          9.019668                             -0.019668
      51     Na       1          9.001617                             -0.001617
      52     Na       1          9.013959                             -0.013959
      53     Na       1          8.983634                              0.016366
      54     Na       1          9.013074                             -0.013074
      55     Na       1          9.005898                             -0.005898
      56     Na       1          9.017134                             -0.017134
      57     Na       1          9.004484                             -0.004484
      58     Na       1          8.995612                              0.004388
      59     Na       1          9.002412                             -0.002412
      60     Na       1          8.994549                              0.005451
      61     Na       1          8.974304                              0.025696
      62     Na       1          9.015766                             -0.015766
      63     Na       1          9.006739                             -0.006739
      64     Na       1          9.020696                             -0.020696
      65     Na       1          8.985168                              0.014832
      66     Na       1          8.992640                              0.007360
      67     Na       1          8.993428                              0.006572
      68     Na       1          8.963999                              0.036001
      69     Na       1          9.002620                             -0.002620
      70     Na       1          8.985271                              0.014729
      71     Na       1          8.979727                              0.020273
      72     Na       1          9.026476                             -0.026476
      73     Na       1          8.996471                              0.003529
      74     Na       1          9.006679                             -0.006679
      75     Na       1          9.020605                             -0.020605
      76     Na       1          8.980946                              0.019054
      77     Na       1          9.016835                             -0.016835
      78     Na       1          9.008118                             -0.008118
      79     Na       1          9.005600                             -0.005600
      80     Na       1          9.022995                             -0.022995
      81     Na       1          8.972993                              0.027007
      82     Na       1          9.007276                             -0.007276
      83     Na       1          9.003456                             -0.003456
      84     Na       1          9.011179                             -0.011179
      85     Na       1          8.998457                              0.001543
      86     Na       1          8.998855                              0.001145
      87     Na       1          9.005816                             -0.005816
      88     Na       1          9.015914                             -0.015914
      89     Na       1          8.998106                              0.001894
      90     Na       1          8.989599                              0.010401
      91     Na       1          8.993919                              0.006081
      92     Na       1          8.999237                              0.000763
      93     Na       1          8.984981                              0.015019
      94     Na       1          8.987361                              0.012639
      95     Na       1          8.977703                              0.022297
      96     Na       1          9.021856                             -0.021856
      97     Na       1          8.976177                              0.023823
      98     Na       1          9.010520                             -0.010520
      99     Na       1          9.010816                             -0.010816
     100     Na       1          9.011592                             -0.011592
     101     Na       1          9.021469                             -0.021469
     102     Na       1          8.972100                              0.027900
     103     Na       1          8.997239                              0.002761
     104     Na       1          9.021532                             -0.021532
     105     Na       1          8.985349                              0.014651
     106     Na       1          8.992869                              0.007131
     107     Na       1          9.005378                             -0.005378
     108     Na       1          8.994652                              0.005348
     109     Na       1          9.011705                             -0.011705
     110     Na       1          9.012639                             -0.012639
     111     Na       1          9.005698                             -0.005698
     112     Na       1          9.017549                             -0.017549
     113     Na       1          8.977224                              0.022776
     114     Na       1          8.988403                              0.011597
     115     Na       1          8.996089                              0.003911
     116     Na       1          8.985508                              0.014492
     117     Na       1          9.016249                             -0.016249
     118     Na       1          8.999883                              0.000117
     119     Na       1          8.986351                              0.013649
     120     Na       1          9.020462                             -0.020462
     121     Na       1          8.990288                              0.009712
     122     Na       1          8.999452                              0.000548
     123     Na       1          9.016524                             -0.016524
     124     Na       1          9.006189                             -0.006189
     125     Na       1          9.018706                             -0.018706
     126     Na       1          8.992628                              0.007372
     127     Na       1          8.983773                              0.016227
     128     Na       1          9.005280                             -0.005280
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.008                        -0.008
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.000                        -0.000
      5       Na     1       9.000          9.009                        -0.009
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.011                        -0.011
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.000                        -0.000
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.010                        -0.010
     15       Na     1       9.000          9.001                        -0.001
     16       Na     1       9.000          9.003                        -0.003
     17       Na     1       9.000          9.010                        -0.010
     18       Na     1       9.000          9.001                        -0.001
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.012                        -0.012
     24       Na     1       9.000          8.999                         0.001
     25       Na     1       9.000          9.007                        -0.007
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.008                        -0.008
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.008                        -0.008
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          8.999                         0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.005                        -0.005
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.000                        -0.000
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.006                        -0.006
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          9.000                         0.000
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.007                        -0.007
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.000                         0.000
     57       Na     1       9.000          8.994                         0.006
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.001                        -0.001
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                        -0.000
     64       Na     1       9.000          9.007                        -0.007
     65       Na     1       9.000          9.009                        -0.009
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.009                        -0.009
     70       Na     1       9.000          9.003                        -0.003
     71       Na     1       9.000          9.001                        -0.001
     72       Na     1       9.000          9.001                        -0.001
     73       Na     1       9.000          8.999                         0.001
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.000                         0.000
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.004                        -0.004
     79       Na     1       9.000          9.002                        -0.002
     80       Na     1       9.000          9.001                        -0.001
     81       Na     1       9.000          9.010                        -0.010
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.010                        -0.010
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.006                        -0.006
     89       Na     1       9.000          9.008                        -0.008
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.002                        -0.002
     96       Na     1       9.000          9.010                        -0.010
     97       Na     1       9.000          8.996                         0.004
     98       Na     1       9.000          9.003                        -0.003
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.998                         0.002
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.009                        -0.009
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.000                        -0.000
    109       Na     1       9.000          9.008                        -0.008
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.001                        -0.001
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.007                        -0.007
    115       Na     1       9.000          8.998                         0.002
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.001                        -0.001
    123       Na     1       9.000          9.001                        -0.001
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          8.997                         0.003
    128       Na     1       9.000          9.007                        -0.007

  Total Charge                                                           -0.469
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389580547        0.0610419453
  Core density on regular grids:             1151.9948823395       -0.0051176605
  Total charge density on r-space grids:        0.0559242848
  Total charge density g-space grids:           0.0559242848


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.522659597149868


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00152822    -0.00436975     0.00561870
      2      1      Na         -0.00017685    -0.00316359    -0.00160889
      3      1      Na         -0.00260772     0.00119725    -0.00320237
      4      1      Na         -0.00136650    -0.00181158    -0.00426084
      5      1      Na          0.00468692     0.00187910     0.00440666
      6      1      Na         -0.00207962     0.00197428     0.00342201
      7      1      Na         -0.00288162     0.00031444     0.00350547
      8      1      Na         -0.00054543     0.00067357     0.00142151
      9      1      Na          0.00202197     0.00222970    -0.00401024
     10      1      Na          0.00598837    -0.00156856     0.00089425
     11      1      Na         -0.00249088    -0.00198341     0.00249528
     12      1      Na         -0.00253271     0.00526810    -0.00405029
     13      1      Na         -0.00266650     0.00277532     0.00159995
     14      1      Na          0.00268416     0.00311028     0.00193560
     15      1      Na          0.00444506     0.00325778    -0.00308874
     16      1      Na          0.00066654    -0.00057443    -0.00584894
     17      1      Na          0.00280968    -0.00296873    -0.00057190
     18      1      Na         -0.00319107     0.00193900     0.00258581
     19      1      Na         -0.00111756    -0.00288599     0.00468625
     20      1      Na          0.00113087     0.00373352     0.00132887
     21      1      Na         -0.00092728    -0.00190784    -0.00126955
     22      1      Na          0.00059934    -0.00211345    -0.00380484
     23      1      Na          0.00214374    -0.00243741    -0.00118856
     24      1      Na         -0.00450996     0.00313943    -0.00513595
     25      1      Na         -0.00029742     0.00448148     0.00153986
     26      1      Na          0.00024314    -0.00001500    -0.00556742
     27      1      Na          0.00086493    -0.00157667     0.00095127
     28      1      Na          0.00323936    -0.00368363    -0.00301972
     29      1      Na          0.00210941    -0.00074146    -0.00101819
     30      1      Na          0.00419114    -0.00336138    -0.00397910
     31      1      Na          0.00460468     0.00451596     0.00295836
     32      1      Na          0.00326996    -0.00188632     0.00117339
     33      1      Na         -0.00134108    -0.00175663    -0.00281019
     34      1      Na          0.00400148    -0.00298331     0.00251314
     35      1      Na          0.00312138    -0.00259294     0.00200377
     36      1      Na          0.00289304    -0.00044363    -0.00325702
     37      1      Na          0.00350007     0.00321588    -0.00207605
     38      1      Na         -0.00226743    -0.00515140     0.00067398
     39      1      Na         -0.00387119    -0.00445557    -0.00188904
     40      1      Na         -0.00165837    -0.00234275    -0.00517393
     41      1      Na         -0.00406264    -0.00493558    -0.00028046
     42      1      Na         -0.00169878    -0.00075519     0.00057489
     43      1      Na          0.00013811    -0.00168602    -0.00252249
     44      1      Na          0.00401569     0.00112340    -0.00250594
     45      1      Na          0.00164272     0.00061136    -0.00094611
     46      1      Na          0.00462566    -0.00164845    -0.00260617
     47      1      Na         -0.00187796     0.00402980    -0.00055144
     48      1      Na          0.00000436     0.00149681    -0.00261654
     49      1      Na         -0.00073958     0.00452918    -0.00270864
     50      1      Na         -0.00301794    -0.00199420     0.00440569
     51      1      Na         -0.00152486    -0.00247929    -0.00219387
     52      1      Na         -0.00141809    -0.00169232    -0.00286048
     53      1      Na          0.00010120    -0.00218941     0.00173156
     54      1      Na         -0.00379142    -0.00329146    -0.00543088
     55      1      Na         -0.00100796     0.00384213     0.00097503
     56      1      Na          0.00449980    -0.00318971     0.00137163
     57      1      Na         -0.00393020    -0.00025850    -0.00011051
     58      1      Na         -0.00573651    -0.00322700    -0.00702394
     59      1      Na          0.00530875    -0.00172482     0.00375774
     60      1      Na         -0.00680075    -0.00316796    -0.00315445
     61      1      Na         -0.00093734    -0.00375493    -0.00078072
     62      1      Na          0.00136860    -0.00139239    -0.00361439
     63      1      Na          0.00357751    -0.00458065     0.00640050
     64      1      Na          0.00076006     0.00339413    -0.00391583
     65      1      Na         -0.00225364     0.00332028    -0.00359630
     66      1      Na         -0.00389155    -0.00601784     0.00450620
     67      1      Na          0.00267946    -0.00310384    -0.00353986
     68      1      Na         -0.00392730    -0.00325974    -0.00135390
     69      1      Na          0.00104120     0.00453511    -0.00506998
     70      1      Na          0.00189223    -0.00641629    -0.00386702
     71      1      Na         -0.00333365     0.00337939    -0.00664684
     72      1      Na         -0.00175524    -0.00322441    -0.00159472
     73      1      Na         -0.00123538     0.00202354    -0.00093782
     74      1      Na          0.00136452     0.00170371     0.00430789
     75      1      Na         -0.00447608     0.00068777    -0.00216370
     76      1      Na          0.00342037    -0.00523692    -0.00362525
     77      1      Na         -0.00288005    -0.00279645    -0.00581202
     78      1      Na          0.00060375    -0.00343922    -0.00245543
     79      1      Na          0.00280534    -0.00478356     0.00194395
     80      1      Na         -0.00439095    -0.00023275    -0.00103482
     81      1      Na         -0.00115812     0.00328852     0.00172932
     82      1      Na         -0.00218926     0.00198122    -0.00196710
     83      1      Na          0.00113254     0.00207913    -0.00278944
     84      1      Na          0.00065862    -0.00248478    -0.00478963
     85      1      Na         -0.00124516    -0.00385704    -0.00040042
     86      1      Na         -0.00383444     0.00088288     0.00125077
     87      1      Na         -0.00167790    -0.00026908    -0.00155302
     88      1      Na         -0.00499535     0.00367610    -0.00156731
     89      1      Na         -0.00196656    -0.00087945    -0.00103035
     90      1      Na          0.00501438    -0.00101969    -0.00462629
     91      1      Na          0.00282356    -0.00336117     0.00025747
     92      1      Na          0.00151917    -0.00468987    -0.00327130
     93      1      Na         -0.00263154    -0.00292753    -0.00093617
     94      1      Na         -0.00526024    -0.00304177    -0.00202437
     95      1      Na         -0.00034591    -0.00523263     0.00447568
     96      1      Na          0.00430923    -0.00554073     0.00272102
     97      1      Na         -0.00380944    -0.00050649    -0.00030293
     98      1      Na          0.00332622    -0.00308373    -0.00374010
     99      1      Na         -0.00128671    -0.00168548    -0.00227252
    100      1      Na         -0.00243940    -0.00464425    -0.00398144
    101      1      Na          0.00140698     0.00383118    -0.00194754
    102      1      Na         -0.00004404     0.00363428    -0.00407324
    103      1      Na         -0.00517394    -0.00031834    -0.00506467
    104      1      Na          0.00367830    -0.00278818    -0.00240678
    105      1      Na         -0.00611307     0.00288383    -0.00246482
    106      1      Na          0.00182531     0.00064844     0.00155342
    107      1      Na          0.00254536    -0.00036181     0.00300890
    108      1      Na          0.00058010     0.00094330     0.00350326
    109      1      Na          0.00030836    -0.00326515    -0.00410284
    110      1      Na         -0.00282944    -0.00206487    -0.00141817
    111      1      Na         -0.00013719     0.00431408    -0.00340623
    112      1      Na          0.00276431     0.00506801    -0.00357061
    113      1      Na          0.00625822     0.00030431     0.00464720
    114      1      Na          0.00344612     0.00280625     0.00275455
    115      1      Na          0.00433965    -0.00102410     0.00206504
    116      1      Na         -0.00411411    -0.00160408    -0.00247772
    117      1      Na         -0.00232267    -0.00219315     0.00572252
    118      1      Na         -0.00204000     0.00536735    -0.00501079
    119      1      Na         -0.00178156    -0.00132827     0.00257406
    120      1      Na          0.00326534     0.00495657    -0.00629155
    121      1      Na          0.00274238    -0.00198645    -0.00091107
    122      1      Na         -0.00165491    -0.00294227     0.00207596
    123      1      Na         -0.00422279    -0.00365761     0.00473621
    124      1      Na          0.00218363     0.00402453     0.00166152
    125      1      Na          0.00459205     0.00463316     0.00146503
    126      1      Na         -0.00266150    -0.00262120    -0.00195351
    127      1      Na         -0.00284223    -0.00326987     0.00061556
    128      1      Na          0.00085243     0.00360210    -0.00451737
 SUM OF ATOMIC FORCES          -0.00982951    -0.07259648    -0.11471487     0.13611161

 Centre of mass motion (COM):                            x =        0.0000082468
                                                         y =        0.0000079825
                                                         z =        0.0000049024

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               61
 TIME [fs]                    =                                        30.500000
 CONSERVED QUANTITY [hartree] =                              -0.603730859336E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      302.90               277.96
 ENERGY DRIFT PER ATOM [K]    =          0.130889862383E+03   0.237949945261E+02
 POTENTIAL ENERGY[hartree]    =         -0.603752265960E+04  -0.603756610859E+04
 KINETIC ENERGY [hartree]     =          0.204906882799E+00   0.204492697358E+00
 TEMPERATURE [K]              =                     339.656              338.969
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4304
              Total number of matrix elements:                            348624
              Average number of particle pairs:                               68
              Maximum number of particle pairs:                               87
              Average number of matrix element:                             5448
              Maximum number of matrix elements:                            7047


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4112
              Percentage non-zero blocks:                                  49.81
              Average number of blocks per CPU:                               65
              Maximum number of blocks per CPU:                               79
              Average number of matrix elements per CPU:                    5215
              Maximum number of matrix elements per CPU:                    6409

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389715689        0.0610284311
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559064727
  Total charge density g-space grids:           0.0559064727

     1 Broy./Diag. 0.10E+00    4.7     0.02166475     -6037.5161335091 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389715023        0.0610284977
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559065393
  Total charge density g-space grids:           0.0559065393

     2 Broy./Diag. 0.10E+00    6.8     0.00023617     -6037.5040822355  1.21E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389711427        0.0610288573
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559068989
  Total charge density g-space grids:           0.0559068989

     3 Broy./Diag. 0.10E+00    7.7     0.00116522     -6037.5101073885 -6.03E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389710027        0.0610289973
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070390
  Total charge density g-space grids:           0.0559070390

     4 Broy./Diag. 0.10E+00    8.1     0.00039072     -6037.5147742133 -4.67E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389708532        0.0610291468
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559071884
  Total charge density g-space grids:           0.0559071884

     5 Broy./Diag. 0.10E+00    8.7     0.00046314     -6037.5184404350 -3.67E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389708755        0.0610291245
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559071661
  Total charge density g-space grids:           0.0559071661

     6 Broy./Diag. 0.10E+00    9.5     0.00009673     -6037.5195990059 -1.16E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709755        0.0610290245
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070661
  Total charge density g-space grids:           0.0559070661

     7 Broy./Diag. 0.10E+00   10.4     0.00032733     -6037.5193637523  2.35E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709744        0.0610290256
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070672
  Total charge density g-space grids:           0.0559070672

     8 Broy./Diag. 0.10E+00   11.5     0.00002150     -6037.5199392190 -5.75E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709626        0.0610290374
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070790
  Total charge density g-space grids:           0.0559070790

     9 Broy./Diag. 0.10E+00   12.7     0.00009417     -6037.5202965386 -3.57E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709605        0.0610290395
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070811
  Total charge density g-space grids:           0.0559070811

    10 Broy./Diag. 0.10E+00   14.2     0.00002339     -6037.5205378902 -2.41E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709581        0.0610290419
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070835
  Total charge density g-space grids:           0.0559070835

    11 Broy./Diag. 0.10E+00   14.1     0.00003317     -6037.5205656702 -2.78E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709597        0.0610290403
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070819
  Total charge density g-space grids:           0.0559070819

    12 Broy./Diag. 0.10E+00   14.1     0.00001400     -6037.5205255978  4.01E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709606        0.0610290394
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070810
  Total charge density g-space grids:           0.0559070810

    13 Broy./Diag. 0.10E+00   14.2     0.00000761     -6037.5204720620  5.35E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709609        0.0610290391
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070807
  Total charge density g-space grids:           0.0559070807

    14 Broy./Diag. 0.10E+00   14.2     0.00000481     -6037.5204512885  2.08E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709611        0.0610290389
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070806
  Total charge density g-space grids:           0.0559070806

    15 Broy./Diag. 0.10E+00   14.1     0.00000749     -6037.5204359267  1.54E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709608        0.0610290392
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070808
  Total charge density g-space grids:           0.0559070808

    16 Broy./Diag. 0.10E+00   14.2     0.00000119     -6037.5204170594  1.89E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709599        0.0610290401
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070817
  Total charge density g-space grids:           0.0559070817

    17 Broy./Diag. 0.10E+00   14.2     0.00000377     -6037.5204170864 -2.70E-08

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709598        0.0610290402
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070818
  Total charge density g-space grids:           0.0559070818

    18 Broy./Diag. 0.10E+00   14.2     0.00000053     -6037.5204097091  7.38E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709598        0.0610290402
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070818
  Total charge density g-space grids:           0.0559070818

    19 Broy./Diag. 0.10E+00   14.1     0.00000098     -6037.5204063922  3.32E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709599        0.0610290401
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070817
  Total charge density g-space grids:           0.0559070817

    20 Broy./Diag. 0.10E+00   14.1     0.00000074     -6037.5204022671  4.13E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709600        0.0610290400
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070816
  Total charge density g-space grids:           0.0559070816

    21 Broy./Diag. 0.10E+00   14.1     0.00000045     -6037.5204000764  2.19E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709600        0.0610290400
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070817
  Total charge density g-space grids:           0.0559070816

    22 Broy./Diag. 0.10E+00   14.1     0.00000018     -6037.5204001883 -1.12E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709600        0.0610290400
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070817
  Total charge density g-space grids:           0.0559070817

    23 Broy./Diag. 0.10E+00   14.1     0.00000020     -6037.5204016823 -1.49E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709600        0.0610290400
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070817
  Total charge density g-space grids:           0.0559070817

    24 Broy./Diag. 0.10E+00   14.1     0.00000004     -6037.5204022753 -5.93E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9389709600        0.0610290400
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070817
  Total charge density g-space grids:           0.0559070817

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.97115235460160
  Hartree energy:                                            3418.65452294428997
  Exchange-correlation energy:                               -901.49811557660337
  Electronic entropic energy:                                  -0.01721711159544
  Fermi energy:                                                 0.04140388546198

  Total energy:                                             -6037.52040227525686

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.016961                             -0.016961
       2     Na       1          8.994324                              0.005676
       3     Na       1          9.004772                             -0.004772
       4     Na       1          8.983903                              0.016097
       5     Na       1          9.002555                             -0.002555
       6     Na       1          9.001704                             -0.001704
       7     Na       1          8.996087                              0.003913
       8     Na       1          8.976854                              0.023146
       9     Na       1          9.006073                             -0.006073
      10     Na       1          8.995375                              0.004625
      11     Na       1          8.991159                              0.008841
      12     Na       1          9.010192                             -0.010192
      13     Na       1          9.003398                             -0.003398
      14     Na       1          9.002830                             -0.002830
      15     Na       1          8.986138                              0.013862
      16     Na       1          8.970879                              0.029121
      17     Na       1          9.001642                             -0.001642
      18     Na       1          8.991438                              0.008562
      19     Na       1          9.013632                             -0.013632
      20     Na       1          9.018280                             -0.018280
      21     Na       1          8.985021                              0.014979
      22     Na       1          9.009082                             -0.009082
      23     Na       1          8.986418                              0.013582
      24     Na       1          8.958737                              0.041263
      25     Na       1          9.006363                             -0.006363
      26     Na       1          8.977901                              0.022099
      27     Na       1          9.026136                             -0.026136
      28     Na       1          8.995505                              0.004495
      29     Na       1          8.998025                              0.001975
      30     Na       1          8.991096                              0.008904
      31     Na       1          9.010656                             -0.010656
      32     Na       1          8.985820                              0.014180
      33     Na       1          8.985914                              0.014086
      34     Na       1          9.013954                             -0.013954
      35     Na       1          9.000318                             -0.000318
      36     Na       1          9.005531                             -0.005531
      37     Na       1          9.030299                             -0.030299
      38     Na       1          9.002729                             -0.002729
      39     Na       1          9.009193                             -0.009193
      40     Na       1          8.999935                              0.000065
      41     Na       1          9.024766                             -0.024766
      42     Na       1          8.995709                              0.004291
      43     Na       1          9.015568                             -0.015568
      44     Na       1          8.987389                              0.012611
      45     Na       1          8.991144                              0.008856
      46     Na       1          8.995635                              0.004365
      47     Na       1          9.013190                             -0.013190
      48     Na       1          8.988937                              0.011063
      49     Na       1          9.009724                             -0.009724
      50     Na       1          9.019361                             -0.019361
      51     Na       1          9.001239                             -0.001239
      52     Na       1          9.013940                             -0.013940
      53     Na       1          8.983787                              0.016213
      54     Na       1          9.012983                             -0.012983
      55     Na       1          9.006410                             -0.006410
      56     Na       1          9.016982                             -0.016982
      57     Na       1          9.004774                             -0.004774
      58     Na       1          8.996323                              0.003677
      59     Na       1          9.002384                             -0.002384
      60     Na       1          8.994264                              0.005736
      61     Na       1          8.974195                              0.025805
      62     Na       1          9.015928                             -0.015928
      63     Na       1          9.006504                             -0.006504
      64     Na       1          9.022630                             -0.022630
      65     Na       1          8.973368                              0.026632
      66     Na       1          8.993522                              0.006478
      67     Na       1          8.995721                              0.004279
      68     Na       1          8.965272                              0.034728
      69     Na       1          8.999661                              0.000339
      70     Na       1          8.990653                              0.009347
      71     Na       1          8.973198                              0.026802
      72     Na       1          9.027941                             -0.027941
      73     Na       1          8.994129                              0.005871
      74     Na       1          9.007554                             -0.007554
      75     Na       1          9.015469                             -0.015469
      76     Na       1          8.981542                              0.018458
      77     Na       1          9.003748                             -0.003748
      78     Na       1          9.008727                             -0.008727
      79     Na       1          9.003791                             -0.003791
      80     Na       1          9.023487                             -0.023487
      81     Na       1          8.972637                              0.027363
      82     Na       1          9.009734                             -0.009734
      83     Na       1          9.003276                             -0.003276
      84     Na       1          9.011334                             -0.011334
      85     Na       1          8.997890                              0.002110
      86     Na       1          8.998269                              0.001731
      87     Na       1          9.006345                             -0.006345
      88     Na       1          9.016268                             -0.016268
      89     Na       1          8.996908                              0.003092
      90     Na       1          8.990584                              0.009416
      91     Na       1          8.993951                              0.006049
      92     Na       1          8.999202                              0.000798
      93     Na       1          8.985217                              0.014783
      94     Na       1          8.988376                              0.011624
      95     Na       1          8.978026                              0.021974
      96     Na       1          9.018960                             -0.018960
      97     Na       1          8.976358                              0.023642
      98     Na       1          9.010053                             -0.010053
      99     Na       1          9.010501                             -0.010501
     100     Na       1          9.010954                             -0.010954
     101     Na       1          9.021656                             -0.021656
     102     Na       1          8.971952                              0.028048
     103     Na       1          8.999052                              0.000948
     104     Na       1          9.021556                             -0.021556
     105     Na       1          8.985755                              0.014245
     106     Na       1          8.992947                              0.007053
     107     Na       1          9.006052                             -0.006052
     108     Na       1          8.992092                              0.007908
     109     Na       1          9.013268                             -0.013268
     110     Na       1          9.012448                             -0.012448
     111     Na       1          9.005383                             -0.005383
     112     Na       1          9.017751                             -0.017751
     113     Na       1          8.977068                              0.022932
     114     Na       1          8.987061                              0.012939
     115     Na       1          8.994048                              0.005952
     116     Na       1          8.985714                              0.014286
     117     Na       1          9.019445                             -0.019445
     118     Na       1          9.001273                             -0.001273
     119     Na       1          8.986435                              0.013565
     120     Na       1          9.020558                             -0.020558
     121     Na       1          8.994581                              0.005419
     122     Na       1          8.999202                              0.000798
     123     Na       1          9.016503                             -0.016503
     124     Na       1          9.006627                             -0.006627
     125     Na       1          9.018768                             -0.018768
     126     Na       1          8.993471                              0.006529
     127     Na       1          8.981537                              0.018463
     128     Na       1          9.004575                             -0.004575
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.008                        -0.008
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.000                        -0.000
      5       Na     1       9.000          9.009                        -0.009
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.011                        -0.011
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.008                        -0.008
     10       Na     1       9.000          9.004                        -0.004
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.000                        -0.000
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.010                        -0.010
     15       Na     1       9.000          9.001                        -0.001
     16       Na     1       9.000          9.002                        -0.002
     17       Na     1       9.000          9.010                        -0.010
     18       Na     1       9.000          9.001                        -0.001
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.003                        -0.003
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.012                        -0.012
     24       Na     1       9.000          8.999                         0.001
     25       Na     1       9.000          9.007                        -0.007
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.008                        -0.008
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.009                        -0.009
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.005                        -0.005
     39       Na     1       9.000          8.999                         0.001
     40       Na     1       9.000          9.006                        -0.006
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.001                        -0.001
     43       Na     1       9.000          9.000                        -0.000
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.006                        -0.006
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.001                        -0.001
     48       Na     1       9.000          9.000                         0.000
     49       Na     1       9.000          9.008                        -0.008
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.001                        -0.001
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.007                        -0.007
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          8.999                         0.001
     57       Na     1       9.000          8.993                         0.007
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.001                        -0.001
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                        -0.000
     64       Na     1       9.000          9.007                        -0.007
     65       Na     1       9.000          9.009                        -0.009
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.007                        -0.007
     69       Na     1       9.000          9.009                        -0.009
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.000                        -0.000
     72       Na     1       9.000          9.001                        -0.001
     73       Na     1       9.000          8.999                         0.001
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          8.999                         0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.004                        -0.004
     79       Na     1       9.000          9.002                        -0.002
     80       Na     1       9.000          9.001                        -0.001
     81       Na     1       9.000          9.010                        -0.010
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.011                        -0.011
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.007                        -0.007
     89       Na     1       9.000          9.008                        -0.008
     90       Na     1       9.000          9.001                        -0.001
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.010                        -0.010
     97       Na     1       9.000          8.997                         0.003
     98       Na     1       9.000          9.003                        -0.003
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.998                         0.002
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.009                        -0.009
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.000                         0.000
    109       Na     1       9.000          9.008                        -0.008
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          8.998                         0.002
    112       Na     1       9.000          9.001                        -0.001
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.007                        -0.007
    115       Na     1       9.000          8.997                         0.003
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                        -0.000
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          8.996                         0.004
    128       Na     1       9.000          9.007                        -0.007

  Total Charge                                                           -0.469
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389709600        0.0610290400
  Core density on regular grids:             1151.9948780416       -0.0051219584
  Total charge density on r-space grids:        0.0559070817
  Total charge density g-space grids:           0.0559070817


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.520402463417668


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na          0.00089177    -0.00398554     0.00568074
      2      1      Na         -0.00043094    -0.00296508    -0.00135568
      3      1      Na         -0.00241582     0.00145974    -0.00282329
      4      1      Na         -0.00209358    -0.00125819    -0.00448214
      5      1      Na          0.00399588     0.00216526     0.00419372
      6      1      Na         -0.00233240     0.00109988     0.00292430
      7      1      Na         -0.00301225     0.00060070     0.00314495
      8      1      Na         -0.00004915     0.00111349     0.00167960
      9      1      Na          0.00251465     0.00180536    -0.00369321
     10      1      Na          0.00614055    -0.00239610     0.00123746
     11      1      Na         -0.00229746    -0.00260616     0.00269658
     12      1      Na         -0.00286050     0.00546630    -0.00461439
     13      1      Na         -0.00284009     0.00257817     0.00203352
     14      1      Na          0.00298387     0.00323217     0.00154911
     15      1      Na          0.00460409     0.00241522    -0.00321250
     16      1      Na         -0.00043570    -0.00074812    -0.00632506
     17      1      Na          0.00295464    -0.00251740    -0.00105011
     18      1      Na         -0.00296110     0.00171008     0.00238855
     19      1      Na         -0.00143085    -0.00308337     0.00486849
     20      1      Na          0.00141298     0.00339288     0.00108290
     21      1      Na         -0.00112669    -0.00209909    -0.00202784
     22      1      Na          0.00108417    -0.00225184    -0.00364244
     23      1      Na          0.00145833    -0.00253948    -0.00101637
     24      1      Na         -0.00325539     0.00333064    -0.00509527
     25      1      Na          0.00015282     0.00413036     0.00178978
     26      1      Na          0.00072431    -0.00043130    -0.00601826
     27      1      Na          0.00058747    -0.00103074     0.00067848
     28      1      Na          0.00311701    -0.00385220    -0.00315063
     29      1      Na          0.00270814    -0.00093378    -0.00131918
     30      1      Na         -0.00603465    -0.00348423    -0.00369838
     31      1      Na          0.00473365     0.00387884     0.00260688
     32      1      Na          0.00358507    -0.00218535     0.00078724
     33      1      Na         -0.00211568    -0.00218090    -0.00325393
     34      1      Na          0.00374616    -0.00268316     0.00274454
     35      1      Na          0.00245276    -0.00283905     0.00229033
     36      1      Na          0.00345198    -0.00004641    -0.00344646
     37      1      Na          0.00406758     0.00284675    -0.00186701
     38      1      Na         -0.00205233     0.00372733     0.00042141
     39      1      Na         -0.00400430    -0.00428125    -0.00203464
     40      1      Na         -0.00208848    -0.00249495    -0.00530135
     41      1      Na         -0.00453332    -0.00474985     0.00042555
     42      1      Na         -0.00154055    -0.00020981     0.00076092
     43      1      Na          0.00035240    -0.00141615    -0.00227408
     44      1      Na          0.00395936     0.00136637    -0.00265864
     45      1      Na          0.00225733     0.00123494    -0.00116040
     46      1      Na          0.00470011    -0.00143491    -0.00220527
     47      1      Na         -0.00218003     0.00390172     0.00018201
     48      1      Na         -0.00017359     0.00088477    -0.00274938
     49      1      Na         -0.00007666     0.00471647    -0.00251002
     50      1      Na         -0.00230127    -0.00177255     0.00430177
     51      1      Na         -0.00179271    -0.00265860    -0.00237694
     52      1      Na         -0.00185791    -0.00135638    -0.00327170
     53      1      Na         -0.00011925    -0.00292063     0.00132776
     54      1      Na         -0.00396564    -0.00348921    -0.00559919
     55      1      Na         -0.00040579     0.00397371     0.00163515
     56      1      Na          0.00481191    -0.00283188     0.00158556
     57      1      Na         -0.00438290    -0.00045120     0.00010536
     58      1      Na          0.00461692    -0.00319262     0.00371953
     59      1      Na          0.00506189    -0.00185399     0.00317632
     60      1      Na          0.00409429    -0.00297375    -0.00291657
     61      1      Na         -0.00075305    -0.00402200    -0.00124800
     62      1      Na          0.00114332    -0.00099454    -0.00369498
     63      1      Na          0.00381124    -0.00472536     0.00659029
     64      1      Na          0.00037053     0.00380866    -0.00427079
     65      1      Na         -0.00140206     0.00242963    -0.00303352
     66      1      Na         -0.00398774    -0.00543541     0.00373681
     67      1      Na          0.00300717    -0.00357143    -0.00413932
     68      1      Na         -0.00437329    -0.00362664    -0.00193766
     69      1      Na          0.00073670     0.00438184    -0.00516659
     70      1      Na          0.00148608    -0.00637612    -0.00282197
     71      1      Na         -0.00369141     0.00253189    -0.00702959
     72      1      Na         -0.00193879    -0.00280148    -0.00137365
     73      1      Na         -0.00152735     0.00267511    -0.00135827
     74      1      Na          0.00058988     0.00122187     0.00466078
     75      1      Na         -0.00374409     0.00082084    -0.00139999
     76      1      Na          0.00372372    -0.00436478    -0.00334858
     77      1      Na         -0.00252803    -0.00265659     0.00267178
     78      1      Na          0.00091560    -0.00356674    -0.00190279
     79      1      Na          0.00261559    -0.00454152     0.00236904
     80      1      Na         -0.00451172    -0.00104071    -0.00082417
     81      1      Na         -0.00089359     0.00288567     0.00102155
     82      1      Na         -0.00160943     0.00184009    -0.00159271
     83      1      Na          0.00136908     0.00269500    -0.00292190
     84      1      Na         -0.00000587    -0.00295041    -0.00518631
     85      1      Na         -0.00085292    -0.00366385    -0.00011935
     86      1      Na         -0.00365748     0.00060450     0.00086998
     87      1      Na         -0.00186438    -0.00084894    -0.00173340
     88      1      Na         -0.00534177     0.00401193    -0.00185630
     89      1      Na         -0.00264299    -0.00131749    -0.00059321
     90      1      Na          0.00510804    -0.00125637    -0.00442892
     91      1      Na          0.00309328    -0.00349086     0.00059969
     92      1      Na          0.00137372    -0.00481865    -0.00338029
     93      1      Na         -0.00246506    -0.00305090    -0.00025660
     94      1      Na         -0.00503844    -0.00227855    -0.00162871
     95      1      Na          0.00011817     0.00487418     0.00387102
     96      1      Na          0.00391956    -0.00527515     0.00264270
     97      1      Na         -0.00410420    -0.00080415     0.00023109
     98      1      Na          0.00312111    -0.00334573    -0.00334018
     99      1      Na         -0.00148276    -0.00102130    -0.00246151
    100      1      Na         -0.00255395    -0.00429841    -0.00407337
    101      1      Na          0.00191261     0.00410362    -0.00178831
    102      1      Na         -0.00051151     0.00397571    -0.00390566
    103      1      Na         -0.00528267     0.00015877    -0.00485971
    104      1      Na          0.00342730    -0.00256975    -0.00254103
    105      1      Na          0.00297514     0.00253475    -0.00266283
    106      1      Na          0.00240477     0.00039584     0.00110543
    107      1      Na          0.00213867     0.00040323     0.00247395
    108      1      Na          0.00145197     0.00014583     0.00331934
    109      1      Na          0.00009337    -0.00347161    -0.00457146
    110      1      Na         -0.00321264    -0.00192401    -0.00178629
    111      1      Na         -0.00056081     0.00482682    -0.00321940
    112      1      Na          0.00218114     0.00452511    -0.00378857
    113      1      Na          0.00735218     0.00054129     0.00478455
    114      1      Na          0.00333457     0.00298900     0.00237188
    115      1      Na          0.00528958    -0.00188711     0.00315568
    116      1      Na         -0.00441514    -0.00174008    -0.00199697
    117      1      Na         -0.00270393    -0.00175617     0.00597142
    118      1      Na         -0.00218882     0.00489798     0.00553206
    119      1      Na         -0.00201059    -0.00172532     0.00326273
    120      1      Na          0.00271174    -0.00541192    -0.00629518
    121      1      Na          0.00267518    -0.00181431    -0.00110266
    122      1      Na         -0.00177979    -0.00258235     0.00187190
    123      1      Na         -0.00436575    -0.00317488     0.00491773
    124      1      Na          0.00192341     0.00328899     0.00191163
    125      1      Na          0.00484555     0.00453592     0.00166965
    126      1      Na         -0.00312603    -0.00244271    -0.00242148
    127      1      Na         -0.00256668    -0.00226588     0.00144779
    128      1      Na          0.00064380     0.00377600    -0.00465436
 SUM OF ATOMIC FORCES           0.00822414    -0.06620418    -0.08478786     0.10788703

 Centre of mass motion (COM):                            x =        0.0000081672
                                                         y =        0.0000076421
                                                         z =        0.0000044741

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               62
 TIME [fs]                    =                                        31.000000
 CONSERVED QUANTITY [hartree] =                              -0.603730657939E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.08               278.36
 ENERGY DRIFT PER ATOM [K]    =          0.135858293690E+03   0.256024670933E+02
 POTENTIAL ENERGY[hartree]    =         -0.603752040246E+04  -0.603756537139E+04
 KINETIC ENERGY [hartree]     =          0.200881896933E+00   0.204434458641E+00
 TEMPERATURE [K]              =                     332.984              338.873
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4309
              Total number of matrix elements:                            349029
              Average number of particle pairs:                               68
              Maximum number of particle pairs:                               88
              Average number of matrix element:                             5454
              Maximum number of matrix elements:                            7128


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4117
              Percentage non-zero blocks:                                  49.87
              Average number of blocks per CPU:                               65
              Maximum number of blocks per CPU:                               80
              Average number of matrix elements per CPU:                    5221
              Maximum number of matrix elements per CPU:                    6490

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389896669        0.0610103331
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558843791
  Total charge density g-space grids:           0.0558843791

     1 Broy./Diag. 0.10E+00    4.7     0.02142512     -6037.5114996518 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389892971        0.0610107029
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558847488
  Total charge density g-space grids:           0.0558847488

     2 Broy./Diag. 0.10E+00    6.8     0.00029715     -6037.5017553188  9.74E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389874166        0.0610125834
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558866293
  Total charge density g-space grids:           0.0558866293

     3 Broy./Diag. 0.10E+00    7.7     0.00138327     -6037.5059290689 -4.17E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389865862        0.0610134138
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558874597
  Total charge density g-space grids:           0.0558874597

     4 Broy./Diag. 0.10E+00    8.1     0.00034379     -6037.5096300282 -3.70E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389856581        0.0610143419
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558883879
  Total charge density g-space grids:           0.0558883879

     5 Broy./Diag. 0.10E+00    8.7     0.00040508     -6037.5129462774 -3.32E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389857293        0.0610142707
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558883167
  Total charge density g-space grids:           0.0558883167

     6 Broy./Diag. 0.10E+00    9.5     0.00011318     -6037.5144389452 -1.49E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860831        0.0610139169
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879628
  Total charge density g-space grids:           0.0558879628

     7 Broy./Diag. 0.10E+00   10.4     0.00040789     -6037.5147211465 -2.82E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860943        0.0610139057
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879516
  Total charge density g-space grids:           0.0558879516

     8 Broy./Diag. 0.10E+00   11.5     0.00003445     -6037.5158489137 -1.13E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389861061        0.0610138939
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879398
  Total charge density g-space grids:           0.0558879398

     9 Broy./Diag. 0.10E+00   12.7     0.00009854     -6037.5161556821 -3.07E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860885        0.0610139115
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879574
  Total charge density g-space grids:           0.0558879574

    10 Broy./Diag. 0.10E+00   14.1     0.00003767     -6037.5164758106 -3.20E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860748        0.0610139252
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879712
  Total charge density g-space grids:           0.0558879712

    11 Broy./Diag. 0.10E+00   14.1     0.00002766     -6037.5165876741 -1.12E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860670        0.0610139330
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879789
  Total charge density g-space grids:           0.0558879789

    12 Broy./Diag. 0.10E+00   14.2     0.00001627     -6037.5165833412  4.33E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860618        0.0610139382
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879841
  Total charge density g-space grids:           0.0558879841

    13 Broy./Diag. 0.10E+00   14.2     0.00001274     -6037.5165054757  7.79E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860649        0.0610139351
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879811
  Total charge density g-space grids:           0.0558879811

    14 Broy./Diag. 0.10E+00   14.2     0.00000436     -6037.5164636769  4.18E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860731        0.0610139269
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879728
  Total charge density g-space grids:           0.0558879728

    15 Broy./Diag. 0.10E+00   14.2     0.00001088     -6037.5164465838  1.71E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860724        0.0610139276
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879736
  Total charge density g-space grids:           0.0558879736

    16 Broy./Diag. 0.10E+00   14.2     0.00000082     -6037.5164142411  3.23E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860681        0.0610139319
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879778
  Total charge density g-space grids:           0.0558879778

    17 Broy./Diag. 0.10E+00   14.2     0.00000382     -6037.5164107560  3.49E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860680        0.0610139320
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879779
  Total charge density g-space grids:           0.0558879779

    18 Broy./Diag. 0.10E+00   14.2     0.00000034     -6037.5164039788  6.78E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860679        0.0610139321
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879780
  Total charge density g-space grids:           0.0558879780

    19 Broy./Diag. 0.10E+00   14.1     0.00000116     -6037.5164010328  2.95E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860682        0.0610139318
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879777
  Total charge density g-space grids:           0.0558879777

    20 Broy./Diag. 0.10E+00   14.1     0.00000063     -6037.5163980595  2.97E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860684        0.0610139316
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879775
  Total charge density g-space grids:           0.0558879775

    21 Broy./Diag. 0.10E+00   14.1     0.00000046     -6037.5163971159  9.44E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860685        0.0610139315
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879775
  Total charge density g-space grids:           0.0558879775

    22 Broy./Diag. 0.10E+00   14.2     0.00000020     -6037.5163974857 -3.70E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860685        0.0610139315
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879774
  Total charge density g-space grids:           0.0558879774

    23 Broy./Diag. 0.10E+00   14.1     0.00000022     -6037.5163988773 -1.39E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860685        0.0610139315
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879775
  Total charge density g-space grids:           0.0558879775

    24 Broy./Diag. 0.10E+00   14.1     0.00000004     -6037.5163993285 -4.51E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9389860685        0.0610139315
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879775
  Total charge density g-space grids:           0.0558879775

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.98075814475351
  Hartree energy:                                            3418.65066195804638
  Exchange-correlation energy:                               -901.49991405511776
  Electronic entropic energy:                                  -0.01716049040294
  Fermi energy:                                                 0.04137973420375

  Total energy:                                             -6037.51639932850594

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.004609                             -0.004609
       2     Na       1          8.994751                              0.005249
       3     Na       1          9.008965                             -0.008965
       4     Na       1          8.983101                              0.016899
       5     Na       1          9.002401                             -0.002401
       6     Na       1          9.002668                             -0.002668
       7     Na       1          8.991279                              0.008721
       8     Na       1          8.983080                              0.016920
       9     Na       1          9.007768                             -0.007768
      10     Na       1          8.994453                              0.005547
      11     Na       1          8.990926                              0.009074
      12     Na       1          9.010395                             -0.010395
      13     Na       1          9.003591                             -0.003591
      14     Na       1          9.002791                             -0.002791
      15     Na       1          8.986427                              0.013573
      16     Na       1          8.970492                              0.029508
      17     Na       1          9.004305                             -0.004305
      18     Na       1          8.990097                              0.009903
      19     Na       1          9.014203                             -0.014203
      20     Na       1          9.019636                             -0.019636
      21     Na       1          8.984845                              0.015155
      22     Na       1          9.008300                             -0.008300
      23     Na       1          8.986349                              0.013651
      24     Na       1          8.958560                              0.041440
      25     Na       1          9.008408                             -0.008408
      26     Na       1          8.978726                              0.021274
      27     Na       1          9.025330                             -0.025330
      28     Na       1          8.992759                              0.007241
      29     Na       1          8.998223                              0.001777
      30     Na       1          8.991870                              0.008130
      31     Na       1          9.010435                             -0.010435
      32     Na       1          8.993115                              0.006885
      33     Na       1          8.979715                              0.020285
      34     Na       1          9.022966                             -0.022966
      35     Na       1          9.003811                             -0.003811
      36     Na       1          9.006161                             -0.006161
      37     Na       1          9.030202                             -0.030202
      38     Na       1          9.004016                             -0.004016
      39     Na       1          8.998805                              0.001195
      40     Na       1          9.001795                             -0.001795
      41     Na       1          9.025509                             -0.025509
      42     Na       1          8.997007                              0.002993
      43     Na       1          9.019256                             -0.019256
      44     Na       1          8.987162                              0.012838
      45     Na       1          8.991554                              0.008446
      46     Na       1          8.995018                              0.004982
      47     Na       1          9.014734                             -0.014734
      48     Na       1          8.991667                              0.008333
      49     Na       1          9.010321                             -0.010321
      50     Na       1          9.021983                             -0.021983
      51     Na       1          8.996621                              0.003379
      52     Na       1          9.013842                             -0.013842
      53     Na       1          8.983610                              0.016390
      54     Na       1          9.011577                             -0.011577
      55     Na       1          9.006754                             -0.006754
      56     Na       1          9.016231                             -0.016231
      57     Na       1          9.004466                             -0.004466
      58     Na       1          8.996803                              0.003197
      59     Na       1          8.998845                              0.001155
      60     Na       1          8.998993                              0.001007
      61     Na       1          8.974512                              0.025488
      62     Na       1          9.016785                             -0.016785
      63     Na       1          9.008364                             -0.008364
      64     Na       1          9.022977                             -0.022977
      65     Na       1          8.970984                              0.029016
      66     Na       1          8.999720                              0.000280
      67     Na       1          8.981947                              0.018053
      68     Na       1          8.966597                              0.033403
      69     Na       1          8.999230                              0.000770
      70     Na       1          8.991369                              0.008631
      71     Na       1          8.974006                              0.025994
      72     Na       1          9.028219                             -0.028219
      73     Na       1          8.984942                              0.015058
      74     Na       1          9.004282                             -0.004282
      75     Na       1          9.012193                             -0.012193
      76     Na       1          8.981450                              0.018550
      77     Na       1          9.004004                             -0.004004
      78     Na       1          9.004135                             -0.004135
      79     Na       1          9.004563                             -0.004563
      80     Na       1          9.014218                             -0.014218
      81     Na       1          8.977117                              0.022883
      82     Na       1          8.997380                              0.002620
      83     Na       1          9.004593                             -0.004593
      84     Na       1          9.009827                             -0.009827
      85     Na       1          9.003126                             -0.003126
      86     Na       1          8.998567                              0.001433
      87     Na       1          9.008147                             -0.008147
      88     Na       1          9.012572                             -0.012572
      89     Na       1          8.998396                              0.001604
      90     Na       1          8.991673                              0.008327
      91     Na       1          8.996082                              0.003918
      92     Na       1          9.000831                             -0.000831
      93     Na       1          8.988462                              0.011538
      94     Na       1          8.984104                              0.015896
      95     Na       1          8.978412                              0.021588
      96     Na       1          9.019344                             -0.019344
      97     Na       1          8.976691                              0.023309
      98     Na       1          9.010134                             -0.010134
      99     Na       1          9.012346                             -0.012346
     100     Na       1          9.012787                             -0.012787
     101     Na       1          9.022018                             -0.022018
     102     Na       1          8.970802                              0.029198
     103     Na       1          8.998993                              0.001007
     104     Na       1          9.022569                             -0.022569
     105     Na       1          8.988459                              0.011541
     106     Na       1          8.991768                              0.008232
     107     Na       1          9.004279                             -0.004279
     108     Na       1          8.992270                              0.007730
     109     Na       1          9.013508                             -0.013508
     110     Na       1          9.012478                             -0.012478
     111     Na       1          9.006456                             -0.006456
     112     Na       1          9.016770                             -0.016770
     113     Na       1          8.983831                              0.016169
     114     Na       1          8.990104                              0.009896
     115     Na       1          8.996114                              0.003886
     116     Na       1          8.985574                              0.014426
     117     Na       1          9.019524                             -0.019524
     118     Na       1          9.000714                             -0.000714
     119     Na       1          8.987296                              0.012704
     120     Na       1          9.020619                             -0.020619
     121     Na       1          8.995638                              0.004362
     122     Na       1          8.999337                              0.000663
     123     Na       1          9.017977                             -0.017977
     124     Na       1          9.006381                             -0.006381
     125     Na       1          9.019449                             -0.019449
     126     Na       1          8.993342                              0.006658
     127     Na       1          8.981696                              0.018304
     128     Na       1          9.004664                             -0.004664
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.008                        -0.008
      2       Na     1       9.000          9.003                        -0.003
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.000                        -0.000
      5       Na     1       9.000          9.009                        -0.009
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.012                        -0.012
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          8.996                         0.004
     12       Na     1       9.000          9.000                        -0.000
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.010                        -0.010
     15       Na     1       9.000          9.001                        -0.001
     16       Na     1       9.000          9.002                        -0.002
     17       Na     1       9.000          9.011                        -0.011
     18       Na     1       9.000          9.001                        -0.001
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.013                        -0.013
     24       Na     1       9.000          8.998                         0.002
     25       Na     1       9.000          9.007                        -0.007
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.008                        -0.008
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.009                        -0.009
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          8.998                         0.002
     40       Na     1       9.000          9.006                        -0.006
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.001                        -0.001
     43       Na     1       9.000          9.000                        -0.000
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.006                        -0.006
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.001                        -0.001
     48       Na     1       9.000          9.000                         0.000
     49       Na     1       9.000          9.008                        -0.008
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.007                        -0.007
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          8.999                         0.001
     57       Na     1       9.000          8.993                         0.007
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.001                        -0.001
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                        -0.000
     64       Na     1       9.000          9.007                        -0.007
     65       Na     1       9.000          9.009                        -0.009
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.010                        -0.010
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.000                        -0.000
     72       Na     1       9.000          9.001                        -0.001
     73       Na     1       9.000          8.999                         0.001
     74       Na     1       9.000          9.006                        -0.006
     75       Na     1       9.000          9.000                         0.000
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.000                        -0.000
     81       Na     1       9.000          9.010                        -0.010
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.011                        -0.011
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.007                        -0.007
     89       Na     1       9.000          9.008                        -0.008
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.010                        -0.010
     97       Na     1       9.000          8.997                         0.003
     98       Na     1       9.000          9.003                        -0.003
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.998                         0.002
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.010                        -0.010
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          9.000                         0.000
    109       Na     1       9.000          9.008                        -0.008
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.001                        -0.001
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          8.997                         0.003
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                        -0.000
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.004                        -0.004
    127       Na     1       9.000          8.996                         0.004
    128       Na     1       9.000          9.007                        -0.007

  Total Charge                                                           -0.469
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389860684        0.0610139316
  Core density on regular grids:             1151.9948740459       -0.0051259541
  Total charge density on r-space grids:        0.0558879775
  Total charge density g-space grids:           0.0558879775


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.516399129920501


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00026254    -0.00357719     0.00621613
      2      1      Na         -0.00080304    -0.00273880    -0.00105883
      3      1      Na         -0.00234295     0.00179876    -0.00264874
      4      1      Na         -0.00279770    -0.00064509    -0.00468258
      5      1      Na          0.00327828     0.00244424     0.00409070
      6      1      Na         -0.00258461     0.00135237     0.00248668
      7      1      Na         -0.00312232     0.00089901     0.00282696
      8      1      Na         -0.00053996     0.00154136     0.00195090
      9      1      Na          0.00290334     0.00138167    -0.00341612
     10      1      Na          0.00628293    -0.00320469     0.00155141
     11      1      Na         -0.00212376    -0.00318623     0.00294365
     12      1      Na         -0.00325676     0.00574631    -0.00525691
     13      1      Na         -0.00301037     0.00236724     0.00248506
     14      1      Na          0.00328666     0.00337017     0.00121581
     15      1      Na          0.00477284     0.00170574    -0.00337102
     16      1      Na         -0.00111327    -0.00104964    -0.00640780
     17      1      Na          0.00325481    -0.00194141    -0.00137702
     18      1      Na         -0.00273167     0.00142893     0.00209425
     19      1      Na         -0.00173429    -0.00328655     0.00506214
     20      1      Na          0.00168083     0.00307660     0.00077048
     21      1      Na         -0.00143375    -0.00232488    -0.00276771
     22      1      Na          0.00153466    -0.00241679    -0.00348665
     23      1      Na          0.00085874    -0.00268091    -0.00076793
     24      1      Na         -0.00224106     0.00344720    -0.00515990
     25      1      Na          0.00059624     0.00383561     0.00201713
     26      1      Na          0.00019007    -0.00087033     0.00310167
     27      1      Na          0.00043735    -0.00016928     0.00077520
     28      1      Na          0.00339191    -0.00433219    -0.00316243
     29      1      Na          0.00332653    -0.00111556    -0.00162464
     30      1      Na         -0.00535902    -0.00359042    -0.00341044
     31      1      Na          0.00478189     0.00330724     0.00221812
     32      1      Na          0.00390396    -0.00253843     0.00031227
     33      1      Na         -0.00300082    -0.00300955    -0.00423056
     34      1      Na          0.00373042    -0.00219234     0.00312658
     35      1      Na          0.00171557    -0.00311417     0.00263327
     36      1      Na          0.00401400     0.00029263    -0.00366267
     37      1      Na          0.00469043     0.00247340    -0.00165090
     38      1      Na         -0.00182669     0.00294887     0.00019826
     39      1      Na         -0.00366379    -0.00400788    -0.00274460
     40      1      Na         -0.00153416    -0.00268772    -0.00537421
     41      1      Na         -0.00465920    -0.00480373     0.00099863
     42      1      Na         -0.00132930     0.00015880     0.00098963
     43      1      Na          0.00038039    -0.00119556    -0.00216635
     44      1      Na          0.00405259     0.00189830    -0.00233770
     45      1      Na          0.00288463     0.00186250    -0.00135097
     46      1      Na          0.00473563    -0.00120392    -0.00173316
     47      1      Na         -0.00244428     0.00374137     0.00091483
     48      1      Na         -0.00036147     0.00025067    -0.00286145
     49      1      Na          0.00057115     0.00481729    -0.00240582
     50      1      Na         -0.00260907    -0.00152735     0.00422410
     51      1      Na         -0.00244917    -0.00267949    -0.00292961
     52      1      Na         -0.00220713    -0.00102316    -0.00360221
     53      1      Na         -0.00039082    -0.00364404     0.00095721
     54      1      Na         -0.00410417    -0.00373577    -0.00577244
     55      1      Na          0.00020344     0.00414175     0.00227346
     56      1      Na         -0.00479678    -0.00243878     0.00173571
     57      1      Na         -0.00482896    -0.00069035     0.00033979
     58      1      Na          0.00344577    -0.00283348     0.00278008
     59      1      Na          0.00442160    -0.00208677     0.00219479
     60      1      Na          0.00413737    -0.00253974    -0.00263498
     61      1      Na         -0.00057480    -0.00430610    -0.00163235
     62      1      Na          0.00079486    -0.00053825    -0.00369433
     63      1      Na          0.00404363    -0.00483319    -0.00429341
     64      1      Na         -0.00008690     0.00413739    -0.00457549
     65      1      Na         -0.00098476     0.00200686    -0.00246947
     66      1      Na         -0.00406389    -0.00492948     0.00307365
     67      1      Na          0.00327135    -0.00462170    -0.00438574
     68      1      Na         -0.00483980    -0.00394691    -0.00260377
     69      1      Na          0.00040607     0.00430475    -0.00528205
     70      1      Na          0.00105880    -0.00632761    -0.00188916
     71      1      Na         -0.00401589     0.00209648     0.00298831
     72      1      Na         -0.00208694    -0.00240297    -0.00113004
     73      1      Na         -0.00185869     0.00383855    -0.00221929
     74      1      Na          0.00086276     0.00072209    -0.00486097
     75      1      Na         -0.00334356     0.00104776    -0.00116284
     76      1      Na          0.00409390    -0.00365812    -0.00319102
     77      1      Na         -0.00214057    -0.00209785     0.00188981
     78      1      Na          0.00057729    -0.00386264    -0.00198717
     79      1      Na          0.00241663    -0.00426951     0.00288929
     80      1      Na         -0.00468710    -0.00239950    -0.00110647
     81      1      Na         -0.00065006     0.00248305     0.00019820
     82      1      Na         -0.00088610     0.00225640    -0.00056252
     83      1      Na          0.00161343     0.00329743    -0.00315319
     84      1      Na          0.00032135    -0.00335282     0.00418673
     85      1      Na         -0.00048477    -0.00325021     0.00013945
     86      1      Na         -0.00334402     0.00034438     0.00053631
     87      1      Na         -0.00204175    -0.00146999    -0.00189148
     88      1      Na         -0.00574765     0.00444551    -0.00211368
     89      1      Na         -0.00320115    -0.00179318    -0.00021799
     90      1      Na         -0.00485229    -0.00154877    -0.00420120
     91      1      Na          0.00346868    -0.00364284     0.00088837
     92      1      Na          0.00121400    -0.00488141    -0.00364851
     93      1      Na         -0.00234731    -0.00332560     0.00040442
     94      1      Na         -0.00441826    -0.00239688    -0.00086749
     95      1      Na          0.00056217     0.00466693     0.00326866
     96      1      Na          0.00369338     0.00473275     0.00284522
     97      1      Na         -0.00439847    -0.00107656    -0.00029825
     98      1      Na          0.00303243    -0.00370154    -0.00311676
     99      1      Na         -0.00169973    -0.00141552    -0.00264853
    100      1      Na         -0.00259266    -0.00400765    -0.00400965
    101      1      Na          0.00231848     0.00440757    -0.00158922
    102      1      Na         -0.00095674    -0.00565075    -0.00363813
    103      1      Na         -0.00530602     0.00062509    -0.00461871
    104      1      Na          0.00321110    -0.00236197    -0.00264701
    105      1      Na          0.00198708     0.00217721    -0.00276441
    106      1      Na          0.00305033     0.00008654     0.00068191
    107      1      Na          0.00135140     0.00159941     0.00189892
    108      1      Na          0.00208903    -0.00032394     0.00351021
    109      1      Na         -0.00010833    -0.00358567     0.00540563
    110      1      Na         -0.00363815    -0.00174651    -0.00220543
    111      1      Na         -0.00106509     0.00530581    -0.00302324
    112      1      Na          0.00152690     0.00357446    -0.00434965
    113      1      Na         -0.00134005     0.00084989     0.00490830
    114      1      Na          0.00292529     0.00301605     0.00195491
    115      1      Na         -0.00453576    -0.00239649     0.00394147
    116      1      Na          0.00495352    -0.00185556    -0.00142859
    117      1      Na         -0.00285347    -0.00140660     0.00611168
    118      1      Na         -0.00249257     0.00447793     0.00534561
    119      1      Na         -0.00221217    -0.00207540     0.00393277
    120      1      Na          0.00217866    -0.00485164    -0.00633912
    121      1      Na          0.00248304    -0.00161660    -0.00137664
    122      1      Na         -0.00190129    -0.00217310     0.00165419
    123      1      Na         -0.00460208    -0.00277358     0.00506031
    124      1      Na          0.00162670     0.00257641     0.00217526
    125      1      Na          0.00512016     0.00440610     0.00198067
    126      1      Na         -0.00351686    -0.00232186    -0.00282835
    127      1      Na         -0.00214910    -0.00169357     0.00187952
    128      1      Na          0.00040585     0.00393508    -0.00480653
 SUM OF ATOMIC FORCES          -0.02756542    -0.06826632    -0.06964954     0.10134693

 Centre of mass motion (COM):                            x =        0.0000082164
                                                         y =        0.0000074627
                                                         z =        0.0000042225

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               63
 TIME [fs]                    =                                        31.500000
 CONSERVED QUANTITY [hartree] =                              -0.603730284636E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.18               278.76
 ENERGY DRIFT PER ATOM [K]    =          0.145067644897E+03   0.274987397569E+02
 POTENTIAL ENERGY[hartree]    =         -0.603751639913E+04  -0.603756459406E+04
 KINETIC ENERGY [hartree]     =          0.204891228242E+00   0.204441708952E+00
 TEMPERATURE [K]              =                     339.630              338.885
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4316
              Total number of matrix elements:                            349596
              Average number of particle pairs:                               68
              Maximum number of particle pairs:                               88
              Average number of matrix element:                             5463
              Maximum number of matrix elements:                            7128


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4124
              Percentage non-zero blocks:                                  49.95
              Average number of blocks per CPU:                               65
              Maximum number of blocks per CPU:                               80
              Average number of matrix elements per CPU:                    5230
              Maximum number of matrix elements per CPU:                    6490

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389671807        0.0610328193
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559064737
  Total charge density g-space grids:           0.0559064737

     1 Broy./Diag. 0.10E+00    4.7     0.02217770     -6037.5064060999 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389669103        0.0610330897
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559067441
  Total charge density g-space grids:           0.0559067441

     2 Broy./Diag. 0.10E+00    6.8     0.00019570     -6037.5010284689  5.38E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389653412        0.0610346588
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559083132
  Total charge density g-space grids:           0.0559083132

     3 Broy./Diag. 0.10E+00    7.7     0.00104073     -6037.5041229605 -3.09E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389647769        0.0610352231
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559088775
  Total charge density g-space grids:           0.0559088775

     4 Broy./Diag. 0.10E+00    8.1     0.00023757     -6037.5067838162 -2.66E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389641677        0.0610358323
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559094867
  Total charge density g-space grids:           0.0559094867

     5 Broy./Diag. 0.10E+00    8.7     0.00027611     -6037.5090202202 -2.24E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389642536        0.0610357464
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559094008
  Total charge density g-space grids:           0.0559094008

     6 Broy./Diag. 0.10E+00    9.5     0.00011237     -6037.5101686727 -1.15E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645982        0.0610354018
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559090562
  Total charge density g-space grids:           0.0559090562

     7 Broy./Diag. 0.10E+00   10.4     0.00036251     -6037.5105907530 -4.22E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645976        0.0610354024
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559090568
  Total charge density g-space grids:           0.0559090568

     8 Broy./Diag. 0.10E+00   11.5     0.00002992     -6037.5116535159 -1.06E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645698        0.0610354302
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559090847
  Total charge density g-space grids:           0.0559090847

     9 Broy./Diag. 0.10E+00   12.7     0.00013475     -6037.5119671923 -3.14E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645629        0.0610354371
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559090915
  Total charge density g-space grids:           0.0559090915

    10 Broy./Diag. 0.10E+00   14.1     0.00001726     -6037.5121884130 -2.21E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645480        0.0610354520
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091064
  Total charge density g-space grids:           0.0559091064

    11 Broy./Diag. 0.10E+00   14.1     0.00003784     -6037.5121556403  3.28E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645446        0.0610354554
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091098
  Total charge density g-space grids:           0.0559091098

    12 Broy./Diag. 0.10E+00   14.1     0.00001556     -6037.5120686203  8.70E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645434        0.0610354566
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091110
  Total charge density g-space grids:           0.0559091110

    13 Broy./Diag. 0.10E+00   14.2     0.00001017     -6037.5119686109  1.00E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645476        0.0610354524
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091068
  Total charge density g-space grids:           0.0559091068

    14 Broy./Diag. 0.10E+00   14.2     0.00000788     -6037.5119238059  4.48E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645523        0.0610354477
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091021
  Total charge density g-space grids:           0.0559091021

    15 Broy./Diag. 0.10E+00   14.2     0.00000881     -6037.5119026954  2.11E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645514        0.0610354486
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091030
  Total charge density g-space grids:           0.0559091030

    16 Broy./Diag. 0.10E+00   14.2     0.00000159     -6037.5118712639  3.14E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645484        0.0610354516
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091060
  Total charge density g-space grids:           0.0559091060

    17 Broy./Diag. 0.10E+00   14.2     0.00000473     -6037.5118619595  9.30E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645482        0.0610354518
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091062
  Total charge density g-space grids:           0.0559091062

    18 Broy./Diag. 0.10E+00   14.2     0.00000056     -6037.5118504077  1.16E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645481        0.0610354519
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091063
  Total charge density g-space grids:           0.0559091063

    19 Broy./Diag. 0.10E+00   14.1     0.00000123     -6037.5118476045  2.80E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645484        0.0610354516
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091060
  Total charge density g-space grids:           0.0559091060

    20 Broy./Diag. 0.10E+00   14.1     0.00000070     -6037.5118454347  2.17E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645486        0.0610354514
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091058
  Total charge density g-space grids:           0.0559091058

    21 Broy./Diag. 0.10E+00   14.1     0.00000039     -6037.5118449996  4.35E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645487        0.0610354513
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091057
  Total charge density g-space grids:           0.0559091057

    22 Broy./Diag. 0.10E+00   14.1     0.00000025     -6037.5118457786 -7.79E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645487        0.0610354513
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091057
  Total charge density g-space grids:           0.0559091057

    23 Broy./Diag. 0.10E+00   14.1     0.00000027     -6037.5118475553 -1.78E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645487        0.0610354513
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091057
  Total charge density g-space grids:           0.0559091057

    24 Broy./Diag. 0.10E+00   14.1     0.00000005     -6037.5118483244 -7.69E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9389645487        0.0610354513
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091057
  Total charge density g-space grids:           0.0559091057

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3810.99083868063917
  Hartree energy:                                            3418.64690651751835
  Exchange-correlation energy:                               -901.50176030506725
  Electronic entropic energy:                                  -0.01708833131210
  Fermi energy:                                                 0.04135302304029

  Total energy:                                             -6037.51184832443505

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.007338                             -0.007338
       2     Na       1          8.988842                              0.011158
       3     Na       1          9.008580                             -0.008580
       4     Na       1          8.983464                              0.016536
       5     Na       1          9.005299                             -0.005299
       6     Na       1          8.999731                              0.000269
       7     Na       1          8.978356                              0.021644
       8     Na       1          8.982917                              0.017083
       9     Na       1          9.007456                             -0.007456
      10     Na       1          8.994733                              0.005267
      11     Na       1          8.992959                              0.007041
      12     Na       1          9.012223                             -0.012223
      13     Na       1          9.004239                             -0.004239
      14     Na       1          8.996728                              0.003272
      15     Na       1          8.986645                              0.013355
      16     Na       1          8.973512                              0.026488
      17     Na       1          9.002208                             -0.002208
      18     Na       1          8.989732                              0.010268
      19     Na       1          9.014446                             -0.014446
      20     Na       1          9.019807                             -0.019807
      21     Na       1          8.983735                              0.016265
      22     Na       1          9.009224                             -0.009224
      23     Na       1          8.986025                              0.013975
      24     Na       1          8.959564                              0.040436
      25     Na       1          9.009684                             -0.009684
      26     Na       1          8.978823                              0.021177
      27     Na       1          9.026258                             -0.026258
      28     Na       1          8.992245                              0.007755
      29     Na       1          8.997456                              0.002544
      30     Na       1          8.997346                              0.002654
      31     Na       1          9.007938                             -0.007938
      32     Na       1          8.997447                              0.002553
      33     Na       1          8.983802                              0.016198
      34     Na       1          9.022904                             -0.022904
      35     Na       1          9.004940                             -0.004940
      36     Na       1          9.006613                             -0.006613
      37     Na       1          9.030796                             -0.030796
      38     Na       1          8.990491                              0.009509
      39     Na       1          8.998267                              0.001733
      40     Na       1          9.007757                             -0.007757
      41     Na       1          9.025447                             -0.025447
      42     Na       1          8.996742                              0.003258
      43     Na       1          9.019848                             -0.019848
      44     Na       1          8.987049                              0.012951
      45     Na       1          8.997381                              0.002619
      46     Na       1          8.992239                              0.007761
      47     Na       1          9.021088                             -0.021088
      48     Na       1          8.991036                              0.008964
      49     Na       1          9.009895                             -0.009895
      50     Na       1          9.025679                             -0.025679
      51     Na       1          8.995795                              0.004205
      52     Na       1          9.013428                             -0.013428
      53     Na       1          8.984650                              0.015350
      54     Na       1          9.013060                             -0.013060
      55     Na       1          9.007013                             -0.007013
      56     Na       1          9.017171                             -0.017171
      57     Na       1          9.001173                             -0.001173
      58     Na       1          8.997090                              0.002910
      59     Na       1          8.998468                              0.001532
      60     Na       1          8.998797                              0.001203
      61     Na       1          8.976071                              0.023929
      62     Na       1          9.017621                             -0.017621
      63     Na       1          8.997691                              0.002309
      64     Na       1          9.023575                             -0.023575
      65     Na       1          8.971186                              0.028814
      66     Na       1          9.000415                             -0.000415
      67     Na       1          8.978424                              0.021576
      68     Na       1          8.970673                              0.029327
      69     Na       1          8.999095                              0.000905
      70     Na       1          8.994097                              0.005903
      71     Na       1          8.970945                              0.029055
      72     Na       1          9.028012                             -0.028012
      73     Na       1          8.984806                              0.015194
      74     Na       1          8.998195                              0.001805
      75     Na       1          9.011971                             -0.011971
      76     Na       1          8.979422                              0.020578
      77     Na       1          9.006898                             -0.006898
      78     Na       1          8.990958                              0.009042
      79     Na       1          9.007997                             -0.007997
      80     Na       1          9.014229                             -0.014229
      81     Na       1          8.982397                              0.017603
      82     Na       1          8.997172                              0.002828
      83     Na       1          9.005510                             -0.005510
      84     Na       1          9.007055                             -0.007055
      85     Na       1          9.004482                             -0.004482
      86     Na       1          8.999435                              0.000565
      87     Na       1          9.009364                             -0.009364
      88     Na       1          9.011092                             -0.011092
      89     Na       1          8.995405                              0.004595
      90     Na       1          8.992301                              0.007699
      91     Na       1          8.996664                              0.003336
      92     Na       1          9.001890                             -0.001890
      93     Na       1          8.987443                              0.012557
      94     Na       1          8.988224                              0.011776
      95     Na       1          8.978118                              0.021882
      96     Na       1          9.023079                             -0.023079
      97     Na       1          8.976706                              0.023294
      98     Na       1          9.009860                             -0.009860
      99     Na       1          9.012351                             -0.012351
     100     Na       1          9.014176                             -0.014176
     101     Na       1          9.021258                             -0.021258
     102     Na       1          8.973307                              0.026693
     103     Na       1          8.994142                              0.005858
     104     Na       1          9.024887                             -0.024887
     105     Na       1          8.988686                              0.011314
     106     Na       1          8.992215                              0.007785
     107     Na       1          9.005109                             -0.005109
     108     Na       1          8.979489                              0.020511
     109     Na       1          9.016550                             -0.016550
     110     Na       1          9.010286                             -0.010286
     111     Na       1          9.007726                             -0.007726
     112     Na       1          9.014881                             -0.014881
     113     Na       1          8.987258                              0.012742
     114     Na       1          8.991549                              0.008451
     115     Na       1          8.998448                              0.001552
     116     Na       1          8.987645                              0.012355
     117     Na       1          9.028876                             -0.028876
     118     Na       1          9.000291                             -0.000291
     119     Na       1          8.989064                              0.010936
     120     Na       1          9.020106                             -0.020106
     121     Na       1          8.995379                              0.004621
     122     Na       1          8.999124                              0.000876
     123     Na       1          9.015659                             -0.015659
     124     Na       1          9.006037                             -0.006037
     125     Na       1          9.022379                             -0.022379
     126     Na       1          8.989550                              0.010450
     127     Na       1          8.985975                              0.014025
     128     Na       1          9.005539                             -0.005539
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.008                        -0.008
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.000                        -0.000
      5       Na     1       9.000          9.009                        -0.009
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.011                        -0.011
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.008                        -0.008
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          8.996                         0.004
     12       Na     1       9.000          9.000                        -0.000
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.001                        -0.001
     16       Na     1       9.000          9.002                        -0.002
     17       Na     1       9.000          9.011                        -0.011
     18       Na     1       9.000          9.001                        -0.001
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.013                        -0.013
     24       Na     1       9.000          8.998                         0.002
     25       Na     1       9.000          9.007                        -0.007
     26       Na     1       9.000          8.999                         0.001
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.008                        -0.008
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.008                        -0.008
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.009                        -0.009
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          8.998                         0.002
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.001                        -0.001
     43       Na     1       9.000          9.000                        -0.000
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.006                        -0.006
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          8.999                         0.001
     49       Na     1       9.000          9.008                        -0.008
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.007                        -0.007
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          8.999                         0.001
     57       Na     1       9.000          8.992                         0.008
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.002                        -0.002
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.007                        -0.007
     65       Na     1       9.000          9.009                        -0.009
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.010                        -0.010
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.000                         0.000
     72       Na     1       9.000          9.001                        -0.001
     73       Na     1       9.000          8.999                         0.001
     74       Na     1       9.000          9.005                        -0.005
     75       Na     1       9.000          9.000                         0.000
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.002                        -0.002
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.000                        -0.000
     81       Na     1       9.000          9.010                        -0.010
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.011                        -0.011
     84       Na     1       9.000          9.000                        -0.000
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.007                        -0.007
     89       Na     1       9.000          9.008                        -0.008
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.004                        -0.004
     94       Na     1       9.000          9.005                        -0.005
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.010                        -0.010
     97       Na     1       9.000          8.997                         0.003
     98       Na     1       9.000          9.003                        -0.003
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.002                        -0.002
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.998                         0.002
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          9.000                        -0.000
    106       Na     1       9.000          9.010                        -0.010
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          8.999                         0.001
    109       Na     1       9.000          9.009                        -0.009
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.000                        -0.000
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          8.997                         0.003
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.000                        -0.000
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                         0.000
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          8.996                         0.004
    128       Na     1       9.000          9.007                        -0.007

  Total Charge                                                           -0.470
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9389645487        0.0610354513
  Core density on regular grids:             1151.9948736544       -0.0051263456
  Total charge density on r-space grids:        0.0559091058
  Total charge density g-space grids:           0.0559091058


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.511848224128698


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00090011    -0.00324110     0.00628956
      2      1      Na         -0.00149964    -0.00234350    -0.00035283
      3      1      Na         -0.00216502     0.00205094    -0.00228697
      4      1      Na         -0.00349921    -0.00115285    -0.00486796
      5      1      Na          0.00261191     0.00275833     0.00389061
      6      1      Na         -0.00283073     0.00155352     0.00205169
      7      1      Na         -0.00367987     0.00162897     0.00247511
      8      1      Na         -0.00002493     0.00197466     0.00224820
      9      1      Na          0.00335965     0.00095117    -0.00311996
     10      1      Na          0.00643201    -0.00396499     0.00189932
     11      1      Na         -0.00206384    -0.00369612     0.00329058
     12      1      Na         -0.00372173     0.00599325     0.00518506
     13      1      Na         -0.00321609     0.00208573     0.00292631
     14      1      Na          0.00317913     0.00394311     0.00102558
     15      1      Na          0.00498975     0.00101112    -0.00358435
     16      1      Na         -0.00180669    -0.00129911    -0.00647173
     17      1      Na          0.00344710    -0.00140643    -0.00178166
     18      1      Na         -0.00254971     0.00118022     0.00192471
     19      1      Na         -0.00107480    -0.00347266     0.00521728
     20      1      Na          0.00192664     0.00266991     0.00057121
     21      1      Na         -0.00207309    -0.00214620    -0.00362534
     22      1      Na          0.00199400    -0.00263868    -0.00331787
     23      1      Na          0.00024509    -0.00278443    -0.00054265
     24      1      Na         -0.00123752     0.00358521    -0.00522287
     25      1      Na          0.00099812     0.00352227     0.00226719
     26      1      Na         -0.00044660    -0.00129951     0.00263000
     27      1      Na          0.00017086     0.00036374     0.00049120
     28      1      Na          0.00323463    -0.00449451    -0.00326654
     29      1      Na          0.00391996    -0.00130786    -0.00199469
     30      1      Na         -0.00474405    -0.00370405    -0.00318942
     31      1      Na          0.00486962     0.00283927     0.00183853
     32      1      Na          0.00416703    -0.00277965    -0.00010984
     33      1      Na         -0.00365378    -0.00361617    -0.00481850
     34      1      Na          0.00360335    -0.00182906     0.00345890
     35      1      Na          0.00096364    -0.00334940     0.00292652
     36      1      Na          0.00455000     0.00070707    -0.00386328
     37      1      Na          0.00532289     0.00212902    -0.00146173
     38      1      Na         -0.00056683     0.00147751    -0.00004618
     39      1      Na         -0.00385768    -0.00380017    -0.00294970
     40      1      Na         -0.00105125    -0.00269259    -0.00541516
     41      1      Na         -0.00475657    -0.00487854     0.00160050
     42      1      Na         -0.00118431     0.00047786     0.00124092
     43      1      Na          0.00063935    -0.00096793    -0.00204651
     44      1      Na          0.00395053     0.00116754    -0.00245978
     45      1      Na          0.00337977     0.00257125    -0.00177857
     46      1      Na          0.00488345    -0.00091439    -0.00129923
     47      1      Na         -0.00274606     0.00361397     0.00177953
     48      1      Na         -0.00053469    -0.00032597    -0.00295467
     49      1      Na          0.00113583     0.00488884    -0.00228535
     50      1      Na         -0.00286592    -0.00141045     0.00429987
     51      1      Na         -0.00275503    -0.00284641    -0.00311612
     52      1      Na         -0.00265643    -0.00070753    -0.00400946
     53      1      Na         -0.00059088    -0.00439212     0.00050153
     54      1      Na         -0.00435330    -0.00390715    -0.00590752
     55      1      Na          0.00080439     0.00435349     0.00292675
     56      1      Na         -0.00441078    -0.00203124     0.00176616
     57      1      Na         -0.00575618    -0.00045981     0.00040403
     58      1      Na          0.00255294    -0.00256311     0.00206095
     59      1      Na          0.00417840    -0.00216729     0.00265178
     60      1      Na          0.00397584    -0.00229832    -0.00242454
     61      1      Na         -0.00034480    -0.00458419    -0.00207741
     62      1      Na          0.00054511    -0.00011428    -0.00373538
     63      1      Na          0.00468622    -0.00535495    -0.00417361
     64      1      Na         -0.00058200     0.00436449    -0.00488072
     65      1      Na         -0.00051538     0.00159849    -0.00182005
     66      1      Na         -0.00419443    -0.00454721     0.00249871
     67      1      Na          0.00353255     0.00560300     0.00575158
     68      1      Na         -0.00515153    -0.00414503    -0.00319079
     69      1      Na          0.00004166     0.00414165    -0.00527249
     70      1      Na          0.00062641    -0.00633807    -0.00098772
     71      1      Na         -0.00378016     0.00149519     0.00172623
     72      1      Na         -0.00229779    -0.00201316    -0.00095921
     73      1      Na         -0.00214255    -0.00516214    -0.00251628
     74      1      Na          0.00155693    -0.00023344    -0.00433468
     75      1      Na         -0.00302116     0.00028141    -0.00092105
     76      1      Na          0.00446081    -0.00300098    -0.00307115
     77      1      Na         -0.00188362    -0.00160081     0.00115671
     78      1      Na          0.00046595    -0.00371970    -0.00063511
     79      1      Na          0.00225983    -0.00399212     0.00329176
     80      1      Na         -0.00486746    -0.00324041    -0.00094074
     81      1      Na         -0.00053560     0.00219748    -0.00074020
     82      1      Na         -0.00020128     0.00215088    -0.00016811
     83      1      Na          0.00176998     0.00397980    -0.00328021
     84      1      Na          0.00044597    -0.00413081     0.00345158
     85      1      Na         -0.00002618    -0.00306154     0.00043261
     86      1      Na         -0.00309229     0.00008891     0.00024023
     87      1      Na         -0.00222819    -0.00211988    -0.00212549
     88      1      Na         -0.00610795     0.00472618    -0.00242108
     89      1      Na         -0.00415704    -0.00228761     0.00055199
     90      1      Na         -0.00467362    -0.00083343    -0.00398431
     91      1      Na          0.00372868    -0.00382943     0.00128065
     92      1      Na          0.00099047    -0.00490768    -0.00382450
     93      1      Na         -0.00231297    -0.00339658     0.00119780
     94      1      Na         -0.00443430    -0.00266170    -0.00058711
     95      1      Na          0.00091681     0.00445642     0.00262693
     96      1      Na          0.00354406     0.00480534     0.00288717
     97      1      Na          0.00474127    -0.00136522     0.00032459
     98      1      Na          0.00277650    -0.00392246    -0.00270639
     99      1      Na         -0.00187628    -0.00172559    -0.00285301
    100      1      Na         -0.00269651    -0.00362890    -0.00413903
    101      1      Na          0.00279527    -0.00501146    -0.00140446
    102      1      Na         -0.00131477    -0.00533398    -0.00330561
    103      1      Na          0.00476014     0.00153238    -0.00400972
    104      1      Na          0.00304771    -0.00219040    -0.00281403
    105      1      Na          0.00106196     0.00178621    -0.00285986
    106      1      Na          0.00382313    -0.00027008     0.00025618
    107      1      Na          0.00094299     0.00229103     0.00145350
    108      1      Na          0.00319164    -0.00081754     0.00337532
    109      1      Na         -0.00018431    -0.00373166     0.00501960
    110      1      Na         -0.00408995    -0.00151639    -0.00268857
    111      1      Na         -0.00148920    -0.00399163    -0.00278203
    112      1      Na          0.00110636     0.00391228    -0.00477458
    113      1      Na         -0.00045103     0.00115716     0.00506526
    114      1      Na          0.00289262     0.00308287     0.00154486
    115      1      Na         -0.00371050    -0.00288701     0.00468156
    116      1      Na          0.00457054    -0.00198592    -0.00190544
    117      1      Na         -0.00308070    -0.00109019     0.00618659
    118      1      Na         -0.00276460     0.00406409     0.00516989
    119      1      Na         -0.00240006    -0.00244253     0.00464402
    120      1      Na          0.00166730    -0.00433778    -0.00634708
    121      1      Na          0.00236011    -0.00137449    -0.00165938
    122      1      Na         -0.00203962    -0.00179606     0.00146141
    123      1      Na         -0.00484188    -0.00216597     0.00547395
    124      1      Na          0.00138247     0.00193854     0.00240115
    125      1      Na          0.00561590     0.00433718     0.00238079
    126      1      Na         -0.00346838    -0.00212380    -0.00360778
    127      1      Na         -0.00183640    -0.00138044     0.00237550
    128      1      Na          0.00019991     0.00407655    -0.00487730
 SUM OF ATOMIC FORCES          -0.01007466    -0.08968846    -0.04920498     0.10279421

 Centre of mass motion (COM):                            x =        0.0000081535
                                                         y =        0.0000071669
                                                         z =        0.0000039982

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               64
 TIME [fs]                    =                                        32.000000
 CONSERVED QUANTITY [hartree] =                              -0.603729866282E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.30               279.14
 ENERGY DRIFT PER ATOM [K]    =          0.155388379107E+03   0.294970153717E+02
 POTENTIAL ENERGY[hartree]    =         -0.603751184822E+04  -0.603756376990E+04
 KINETIC ENERGY [hartree]     =          0.205008357910E+00   0.204450562842E+00
 TEMPERATURE [K]              =                     339.824              338.899
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4322
              Total number of matrix elements:                            350082
              Average number of particle pairs:                               68
              Maximum number of particle pairs:                               88
              Average number of matrix element:                             5471
              Maximum number of matrix elements:                            7128


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4130
              Percentage non-zero blocks:                                  50.02
              Average number of blocks per CPU:                               65
              Maximum number of blocks per CPU:                               80
              Average number of matrix elements per CPU:                    5238
              Maximum number of matrix elements per CPU:                    6490

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388987306        0.0611012694
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559784832
  Total charge density g-space grids:           0.0559784832

     1 Broy./Diag. 0.10E+00    4.7     0.02486653     -6037.5024631256 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388986146        0.0611013854
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559785993
  Total charge density g-space grids:           0.0559785993

     2 Broy./Diag. 0.10E+00    6.8     0.00017857     -6037.4847899807  1.77E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388977687        0.0611022313
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559794452
  Total charge density g-space grids:           0.0559794452

     3 Broy./Diag. 0.10E+00    7.7     0.00122078     -6037.4959345685 -1.11E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976432        0.0611023568
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795707
  Total charge density g-space grids:           0.0559795707

     4 Broy./Diag. 0.10E+00    8.1     0.00033567     -6037.5022736395 -6.34E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388975189        0.0611024811
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559796950
  Total charge density g-space grids:           0.0559796950

     5 Broy./Diag. 0.10E+00    8.7     0.00040038     -6037.5052071857 -2.93E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388975926        0.0611024074
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559796213
  Total charge density g-space grids:           0.0559796213

     6 Broy./Diag. 0.10E+00    9.5     0.00024555     -6037.5061330574 -9.26E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976944        0.0611023056
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795194
  Total charge density g-space grids:           0.0559795194

     7 Broy./Diag. 0.10E+00   10.4     0.00033255     -6037.5062372498 -1.04E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976891        0.0611023109
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795247
  Total charge density g-space grids:           0.0559795247

     8 Broy./Diag. 0.10E+00   11.5     0.00004016     -6037.5069262832 -6.89E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976687        0.0611023313
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795452
  Total charge density g-space grids:           0.0559795452

     9 Broy./Diag. 0.10E+00   12.7     0.00009700     -6037.5074237530 -4.97E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976671        0.0611023329
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795468
  Total charge density g-space grids:           0.0559795468

    10 Broy./Diag. 0.10E+00   14.2     0.00001201     -6037.5077033941 -2.80E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976639        0.0611023361
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795500
  Total charge density g-space grids:           0.0559795500

    11 Broy./Diag. 0.10E+00   14.2     0.00003419     -6037.5077068409 -3.45E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976652        0.0611023348
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795487
  Total charge density g-space grids:           0.0559795487

    12 Broy./Diag. 0.10E+00   14.2     0.00001487     -6037.5076540159  5.28E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976661        0.0611023339
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795478
  Total charge density g-space grids:           0.0559795478

    13 Broy./Diag. 0.10E+00   14.2     0.00000896     -6037.5075956762  5.83E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976675        0.0611023325
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795464
  Total charge density g-space grids:           0.0559795464

    14 Broy./Diag. 0.10E+00   14.2     0.00000930     -6037.5075573147  3.84E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976683        0.0611023317
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795456
  Total charge density g-space grids:           0.0559795456

    15 Broy./Diag. 0.10E+00   14.2     0.00000737     -6037.5075210850  3.62E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976676        0.0611023324
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795463
  Total charge density g-space grids:           0.0559795463

    16 Broy./Diag. 0.10E+00   14.2     0.00000139     -6037.5075037743  1.73E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976660        0.0611023340
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795479
  Total charge density g-space grids:           0.0559795479

    17 Broy./Diag. 0.10E+00   14.2     0.00000277     -6037.5075087020 -4.93E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976659        0.0611023341
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795479
  Total charge density g-space grids:           0.0559795479

    18 Broy./Diag. 0.10E+00   14.2     0.00000046     -6037.5075039877  4.71E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976660        0.0611023340
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795479
  Total charge density g-space grids:           0.0559795479

    19 Broy./Diag. 0.10E+00   14.1     0.00000111     -6037.5075007811  3.21E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976661        0.0611023339
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795477
  Total charge density g-space grids:           0.0559795477

    20 Broy./Diag. 0.10E+00   14.1     0.00000072     -6037.5074966750  4.11E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976662        0.0611023338
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795476
  Total charge density g-space grids:           0.0559795476

    21 Broy./Diag. 0.10E+00   14.2     0.00000043     -6037.5074946469  2.03E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976662        0.0611023338
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795476
  Total charge density g-space grids:           0.0559795476

    22 Broy./Diag. 0.10E+00   14.1     0.00000035     -6037.5074950671 -4.20E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976662        0.0611023338
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795476
  Total charge density g-space grids:           0.0559795476

    23 Broy./Diag. 0.10E+00   14.1     0.00000029     -6037.5074965532 -1.49E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976662        0.0611023338
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795476
  Total charge density g-space grids:           0.0559795476

    24 Broy./Diag. 0.10E+00   14.2     0.00000005     -6037.5074971169 -5.64E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9388976662        0.0611023338
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795476
  Total charge density g-space grids:           0.0559795476

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3811.00080609205997
  Hartree energy:                                            3418.64302295649941
  Exchange-correlation energy:                               -901.50359048475502
  Electronic entropic energy:                                  -0.01699079477164
  Fermi energy:                                                 0.04133416266301

  Total energy:                                             -6037.50749711688604

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.010687                             -0.010687
       2     Na       1          8.983518                              0.016482
       3     Na       1          8.998632                              0.001368
       4     Na       1          8.984452                              0.015548
       5     Na       1          9.004791                             -0.004791
       6     Na       1          8.999846                              0.000154
       7     Na       1          8.977886                              0.022114
       8     Na       1          8.983391                              0.016609
       9     Na       1          9.009858                             -0.009858
      10     Na       1          8.995153                              0.004847
      11     Na       1          8.992440                              0.007560
      12     Na       1          9.012399                             -0.012399
      13     Na       1          9.003983                             -0.003983
      14     Na       1          8.996165                              0.003835
      15     Na       1          8.986800                              0.013200
      16     Na       1          8.976228                              0.023772
      17     Na       1          9.003907                             -0.003907
      18     Na       1          8.992572                              0.007428
      19     Na       1          9.014123                             -0.014123
      20     Na       1          9.020074                             -0.020074
      21     Na       1          8.984062                              0.015938
      22     Na       1          9.004898                             -0.004898
      23     Na       1          8.985333                              0.014667
      24     Na       1          8.964246                              0.035754
      25     Na       1          8.997083                              0.002917
      26     Na       1          8.982841                              0.017159
      27     Na       1          9.024091                             -0.024091
      28     Na       1          8.992307                              0.007693
      29     Na       1          8.995007                              0.004993
      30     Na       1          8.998154                              0.001846
      31     Na       1          9.005770                             -0.005770
      32     Na       1          9.002779                             -0.002779
      33     Na       1          8.983980                              0.016020
      34     Na       1          9.022693                             -0.022693
      35     Na       1          9.006919                             -0.006919
      36     Na       1          9.006024                             -0.006024
      37     Na       1          9.031301                             -0.031301
      38     Na       1          8.990927                              0.009073
      39     Na       1          8.997988                              0.002012
      40     Na       1          9.007028                             -0.007028
      41     Na       1          9.025466                             -0.025466
      42     Na       1          8.994355                              0.005645
      43     Na       1          9.020654                             -0.020654
      44     Na       1          8.987197                              0.012803
      45     Na       1          8.996867                              0.003133
      46     Na       1          8.991598                              0.008402
      47     Na       1          9.021901                             -0.021901
      48     Na       1          8.980958                              0.019042
      49     Na       1          9.009001                             -0.009001
      50     Na       1          9.013567                             -0.013567
      51     Na       1          8.996250                              0.003750
      52     Na       1          9.012456                             -0.012456
      53     Na       1          8.982842                              0.017158
      54     Na       1          9.016177                             -0.016177
      55     Na       1          9.008073                             -0.008073
      56     Na       1          9.015570                             -0.015570
      57     Na       1          9.003674                             -0.003674
      58     Na       1          8.997283                              0.002717
      59     Na       1          8.999513                              0.000487
      60     Na       1          8.998488                              0.001512
      61     Na       1          8.975965                              0.024035
      62     Na       1          9.017755                             -0.017755
      63     Na       1          8.997356                              0.002644
      64     Na       1          9.022928                             -0.022928
      65     Na       1          8.971612                              0.028388
      66     Na       1          8.999677                              0.000323
      67     Na       1          8.977811                              0.022189
      68     Na       1          8.970478                              0.029522
      69     Na       1          9.000146                             -0.000146
      70     Na       1          8.994392                              0.005608
      71     Na       1          8.971287                              0.028713
      72     Na       1          9.028570                             -0.028570
      73     Na       1          8.985739                              0.014261
      74     Na       1          8.998027                              0.001973
      75     Na       1          9.012456                             -0.012456
      76     Na       1          8.979911                              0.020089
      77     Na       1          9.006533                             -0.006533
      78     Na       1          8.990613                              0.009387
      79     Na       1          9.008457                             -0.008457
      80     Na       1          9.016164                             -0.016164
      81     Na       1          8.989437                              0.010563
      82     Na       1          8.999202                              0.000798
      83     Na       1          9.006149                             -0.006149
      84     Na       1          9.006504                             -0.006504
      85     Na       1          9.004194                             -0.004194
      86     Na       1          8.998803                              0.001197
      87     Na       1          9.009941                             -0.009941
      88     Na       1          9.010874                             -0.010874
      89     Na       1          8.994226                              0.005774
      90     Na       1          8.990896                              0.009104
      91     Na       1          8.998660                              0.001340
      92     Na       1          9.002038                             -0.002038
      93     Na       1          8.991840                              0.008160
      94     Na       1          8.984530                              0.015470
      95     Na       1          8.978094                              0.021906
      96     Na       1          9.021195                             -0.021195
      97     Na       1          8.979094                              0.020906
      98     Na       1          9.011538                             -0.011538
      99     Na       1          9.014559                             -0.014559
     100     Na       1          9.015046                             -0.015046
     101     Na       1          9.020389                             -0.020389
     102     Na       1          8.973318                              0.026682
     103     Na       1          8.987237                              0.012763
     104     Na       1          9.023432                             -0.023432
     105     Na       1          8.985251                              0.014749
     106     Na       1          8.991671                              0.008329
     107     Na       1          9.005402                             -0.005402
     108     Na       1          8.979264                              0.020736
     109     Na       1          9.016945                             -0.016945
     110     Na       1          9.010068                             -0.010068
     111     Na       1          9.008577                             -0.008577
     112     Na       1          9.015315                             -0.015315
     113     Na       1          8.987519                              0.012481
     114     Na       1          8.991951                              0.008049
     115     Na       1          8.998737                              0.001263
     116     Na       1          8.988225                              0.011775
     117     Na       1          9.028926                             -0.028926
     118     Na       1          9.000668                             -0.000668
     119     Na       1          8.988752                              0.011248
     120     Na       1          9.020666                             -0.020666
     121     Na       1          8.997827                              0.002173
     122     Na       1          9.005684                             -0.005684
     123     Na       1          9.015721                             -0.015721
     124     Na       1          9.006821                             -0.006821
     125     Na       1          9.022658                             -0.022658
     126     Na       1          8.997902                              0.002098
     127     Na       1          8.990254                              0.009746
     128     Na       1          9.005895                             -0.005895
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.008                        -0.008
      2       Na     1       9.000          9.001                        -0.001
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.000                        -0.000
      5       Na     1       9.000          9.009                        -0.009
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.012                        -0.012
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.008                        -0.008
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          8.996                         0.004
     12       Na     1       9.000          9.000                        -0.000
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.001                        -0.001
     16       Na     1       9.000          9.002                        -0.002
     17       Na     1       9.000          9.011                        -0.011
     18       Na     1       9.000          9.001                        -0.001
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.013                        -0.013
     24       Na     1       9.000          8.999                         0.001
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.000                         0.000
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.008                        -0.008
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.007                        -0.007
     31       Na     1       9.000          9.007                        -0.007
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.010                        -0.010
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.002                        -0.002
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.004                        -0.004
     39       Na     1       9.000          8.998                         0.002
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.004                        -0.004
     42       Na     1       9.000          9.001                        -0.001
     43       Na     1       9.000          9.000                        -0.000
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.006                        -0.006
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          8.999                         0.001
     49       Na     1       9.000          9.008                        -0.008
     50       Na     1       9.000          9.003                        -0.003
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.006                        -0.006
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.006                        -0.006
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.000                         0.000
     57       Na     1       9.000          8.992                         0.008
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.002                        -0.002
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.007                        -0.007
     65       Na     1       9.000          9.009                        -0.009
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.011                        -0.011
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.000                         0.000
     72       Na     1       9.000          9.001                        -0.001
     73       Na     1       9.000          8.999                         0.001
     74       Na     1       9.000          9.005                        -0.005
     75       Na     1       9.000          9.000                        -0.000
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.002                        -0.002
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.000                        -0.000
     81       Na     1       9.000          9.011                        -0.011
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.011                        -0.011
     84       Na     1       9.000          9.000                        -0.000
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.007                        -0.007
     89       Na     1       9.000          9.008                        -0.008
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.009                        -0.009
     97       Na     1       9.000          8.996                         0.004
     98       Na     1       9.000          9.003                        -0.003
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.998                         0.002
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          9.000                         0.000
    106       Na     1       9.000          9.010                        -0.010
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          8.999                         0.001
    109       Na     1       9.000          9.009                        -0.009
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.001                        -0.001
    113       Na     1       9.000          9.006                        -0.006
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          8.997                         0.003
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.000                        -0.000
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                         0.000
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.003                        -0.003
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          8.996                         0.004
    128       Na     1       9.000          9.007                        -0.007

  Total Charge                                                           -0.470
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9388976662        0.0611023338
  Core density on regular grids:             1151.9948772139       -0.0051227861
  Total charge density on r-space grids:        0.0559795477
  Total charge density g-space grids:           0.0559795477


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.507497292151129


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00171905    -0.00297988    -0.00333263
      2      1      Na         -0.00160869    -0.00163172     0.00044968
      3      1      Na         -0.00195836     0.00268343    -0.00151485
      4      1      Na         -0.00425505    -0.00064634    -0.00515310
      5      1      Na          0.00191291     0.00306360     0.00364329
      6      1      Na         -0.00306361     0.00179818     0.00159202
      7      1      Na         -0.00383409     0.00209892     0.00209205
      8      1      Na          0.00056944     0.00246987     0.00252924
      9      1      Na          0.00393817     0.00041067    -0.00281955
     10      1      Na          0.00654966    -0.00480732     0.00235913
     11      1      Na         -0.00197852    -0.00438964     0.00355759
     12      1      Na         -0.00411429     0.00603717     0.00447588
     13      1      Na         -0.00336781     0.00186519     0.00334853
     14      1      Na          0.00348947     0.00406679     0.00068905
     15      1      Na          0.00514622     0.00043710    -0.00376641
     16      1      Na         -0.00256539    -0.00168872    -0.00668029
     17      1      Na          0.00345868    -0.00177579    -0.00222321
     18      1      Na         -0.00232431     0.00093560     0.00174134
     19      1      Na         -0.00134480    -0.00360797     0.00538667
     20      1      Na          0.00229816     0.00226002     0.00027869
     21      1      Na         -0.00239283    -0.00235017    -0.00445422
     22      1      Na          0.00295336    -0.00328433    -0.00328617
     23      1      Na         -0.00030906    -0.00288846    -0.00029771
     24      1      Na         -0.00028593     0.00379599    -0.00530883
     25      1      Na          0.00146273     0.00272538     0.00213482
     26      1      Na         -0.00103824    -0.00179110     0.00221820
     27      1      Na         -0.00009355    -0.00020981     0.00019046
     28      1      Na          0.00308367    -0.00465117    -0.00341557
     29      1      Na          0.00488558    -0.00156766    -0.00287130
     30      1      Na         -0.00419957    -0.00376838    -0.00303578
     31      1      Na          0.00472217     0.00191137     0.00119620
     32      1      Na          0.00471089    -0.00301973    -0.00039707
     33      1      Na         -0.00438359    -0.00404453    -0.00545256
     34      1      Na          0.00340978    -0.00144400     0.00378928
     35      1      Na          0.00018640    -0.00358621     0.00216052
     36      1      Na         -0.00549839     0.00112747    -0.00401549
     37      1      Na          0.00600742     0.00176280    -0.00128012
     38      1      Na         -0.00030823     0.00088916    -0.00030192
     39      1      Na         -0.00399763    -0.00360102    -0.00310780
     40      1      Na         -0.00046335    -0.00283262    -0.00554205
     41      1      Na         -0.00486928    -0.00502992     0.00224970
     42      1      Na         -0.00099436     0.00088239     0.00146373
     43      1      Na          0.00095954    -0.00067386    -0.00182449
     44      1      Na          0.00386940     0.00144554    -0.00260432
     45      1      Na          0.00400701     0.00315053    -0.00204521
     46      1      Na          0.00496831    -0.00067502    -0.00086102
     47      1      Na         -0.00296415     0.00351100     0.00253752
     48      1      Na         -0.00071147    -0.00123604    -0.00341955
     49      1      Na          0.00234993     0.00535113    -0.00210010
     50      1      Na         -0.00314367    -0.00083109     0.00459947
     51      1      Na         -0.00300767    -0.00302839    -0.00331142
     52      1      Na         -0.00303056    -0.00036556    -0.00451254
     53      1      Na         -0.00114057    -0.00557604    -0.00011665
     54      1      Na         -0.00441118     0.00704259    -0.00586478
     55      1      Na          0.00142369     0.00458118     0.00365888
     56      1      Na         -0.00405527    -0.00166345     0.00191494
     57      1      Na         -0.00631907    -0.00071497     0.00063468
     58      1      Na          0.00185842    -0.00234426     0.00150687
     59      1      Na          0.00402929    -0.00232639     0.00204158
     60      1      Na          0.00383663    -0.00212000    -0.00221247
     61      1      Na         -0.00017011    -0.00483377    -0.00252639
     62      1      Na          0.00024701     0.00032470    -0.00383078
     63      1      Na          0.00490926    -0.00554469    -0.00408719
     64      1      Na         -0.00102257     0.00464073    -0.00524153
     65      1      Na         -0.00016184     0.00131730    -0.00126111
     66      1      Na         -0.00431373    -0.00416610     0.00202175
     67      1      Na          0.00377199     0.00507684     0.00502935
     68      1      Na         -0.00565822    -0.00441961    -0.00391517
     69      1      Na         -0.00025044     0.00399343    -0.00536153
     70      1      Na          0.00020940    -0.00630254    -0.00016695
     71      1      Na         -0.00398095     0.00100354     0.00095631
     72      1      Na         -0.00257013    -0.00156565    -0.00073507
     73      1      Na         -0.00246568    -0.00445208    -0.00274376
     74      1      Na          0.00179883     0.00031291    -0.00397916
     75      1      Na         -0.00270486     0.00055229    -0.00064334
     76      1      Na         -0.00545458    -0.00230762    -0.00282168
     77      1      Na         -0.00149989    -0.00103564     0.00050640
     78      1      Na          0.00075162    -0.00386008    -0.00002034
     79      1      Na          0.00207117    -0.00377238     0.00384733
     80      1      Na         -0.00507173    -0.00407713    -0.00068286
     81      1      Na         -0.00024464     0.00179509    -0.00150051
     82      1      Na          0.00050607     0.00199098     0.00024991
     83      1      Na          0.00201151     0.00468256    -0.00350085
     84      1      Na          0.00071064    -0.00448407     0.00318973
     85      1      Na          0.00044154    -0.00292383     0.00067460
     86      1      Na         -0.00276336    -0.00026247    -0.00003620
     87      1      Na         -0.00241010    -0.00273873    -0.00230466
     88      1      Na          0.00383089     0.00505559    -0.00267265
     89      1      Na         -0.00510715    -0.00304216     0.00107992
     90      1      Na         -0.00449326    -0.00109021    -0.00365761
     91      1      Na          0.00296083    -0.00405204     0.00161564
     92      1      Na          0.00081692    -0.00500960    -0.00394216
     93      1      Na         -0.00222957    -0.00356331     0.00174868
     94      1      Na         -0.00391610    -0.00255544    -0.00009610
     95      1      Na          0.00130382     0.00424266     0.00215040
     96      1      Na          0.00308007     0.00495028     0.00322127
     97      1      Na          0.00424499    -0.00176398     0.00104210
     98      1      Na          0.00257676    -0.00410996    -0.00229103
     99      1      Na         -0.00203135    -0.00201381    -0.00299425
    100      1      Na         -0.00280215    -0.00326221    -0.00428967
    101      1      Na          0.00319167    -0.00467108    -0.00121028
    102      1      Na         -0.00172400    -0.00494598    -0.00305482
    103      1      Na          0.00423793     0.00249410    -0.00375034
    104      1      Na          0.00306904    -0.00163636    -0.00306182
    105      1      Na         -0.00042609     0.00109103    -0.00296372
    106      1      Na         -0.00492999    -0.00041754     0.00089003
    107      1      Na          0.00052452     0.00299294     0.00101515
    108      1      Na          0.00380716    -0.00125964     0.00360635
    109      1      Na         -0.00035243    -0.00385683     0.00465713
    110      1      Na         -0.00457196    -0.00135280    -0.00313145
    111      1      Na         -0.00188965    -0.00348890    -0.00250228
    112      1      Na          0.00178840     0.00344218    -0.00512311
    113      1      Na          0.00049388     0.00144248     0.00512927
    114      1      Na          0.00269055     0.00323848     0.00122937
    115      1      Na         -0.00292819    -0.00332674     0.00539432
    116      1      Na          0.00422941    -0.00211301    -0.00133780
    117      1      Na         -0.00325318    -0.00078880     0.00626690
    118      1      Na         -0.00326320     0.00350845     0.00499956
    119      1      Na         -0.00260805    -0.00284894     0.00543902
    120      1      Na          0.00219552    -0.00387551    -0.00628673
    121      1      Na          0.00221385    -0.00118588    -0.00189996
    122      1      Na         -0.00217692    -0.00138379     0.00131569
    123      1      Na         -0.00502435    -0.00185314     0.00564155
    124      1      Na          0.00119793     0.00129481     0.00260699
    125      1      Na          0.00581445     0.00418350     0.00261543
    126      1      Na         -0.00381597    -0.00190058    -0.00406005
    127      1      Na         -0.00148960    -0.00108539     0.00269468
    128      1      Na         -0.00003660     0.00420648    -0.00479320
 SUM OF ATOMIC FORCES          -0.03177964    -0.08221504    -0.06033247     0.10681416

 Centre of mass motion (COM):                            x =        0.0000079220
                                                         y =        0.0000067068
                                                         z =        0.0000037156

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               65
 TIME [fs]                    =                                        32.500000
 CONSERVED QUANTITY [hartree] =                              -0.603729490525E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.54               279.52
 ENERGY DRIFT PER ATOM [K]    =          0.164658273147E+03   0.315764193375E+02
 POTENTIAL ENERGY[hartree]    =         -0.603750749729E+04  -0.603756290417E+04
 KINETIC ENERGY [hartree]     =          0.196857213009E+00   0.204333742076E+00
 TEMPERATURE [K]              =                     326.312              338.706
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4330
              Total number of matrix elements:                            350730
              Average number of particle pairs:                               68
              Maximum number of particle pairs:                               88
              Average number of matrix element:                             5481
              Maximum number of matrix elements:                            7128


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4138
              Percentage non-zero blocks:                                  50.12
              Average number of blocks per CPU:                               65
              Maximum number of blocks per CPU:                               80
              Average number of matrix elements per CPU:                    5248
              Maximum number of matrix elements per CPU:                    6490

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387819692        0.0612180308
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561067295
  Total charge density g-space grids:           0.0561067295

     1 Broy./Diag. 0.10E+00    4.7     0.02807880     -6037.4944128340 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387816832        0.0612183168
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561070156
  Total charge density g-space grids:           0.0561070156

     2 Broy./Diag. 0.10E+00    6.8     0.00019647     -6037.5033624680 -8.95E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387798755        0.0612201245
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561088232
  Total charge density g-space grids:           0.0561088232

     3 Broy./Diag. 0.10E+00    7.7     0.00113339     -6037.4999170548  3.45E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387793409        0.0612206591
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561093579
  Total charge density g-space grids:           0.0561093579

     4 Broy./Diag. 0.10E+00    8.1     0.00039358     -6037.4984394261  1.48E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387787813        0.0612212187
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561099175
  Total charge density g-space grids:           0.0561099175

     5 Broy./Diag. 0.10E+00    8.7     0.00047964     -6037.4975998322  8.40E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387788757        0.0612211243
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561098231
  Total charge density g-space grids:           0.0561098231

     6 Broy./Diag. 0.10E+00    9.5     0.00024204     -6037.4981376635 -5.38E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791282        0.0612208718
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095705
  Total charge density g-space grids:           0.0561095705

     7 Broy./Diag. 0.10E+00   10.4     0.00052056     -6037.4997795799 -1.64E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791378        0.0612208622
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095609
  Total charge density g-space grids:           0.0561095609

     8 Broy./Diag. 0.10E+00   11.5     0.00003726     -6037.5008270954 -1.05E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791594        0.0612208406
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095394
  Total charge density g-space grids:           0.0561095394

     9 Broy./Diag. 0.10E+00   12.7     0.00013124     -6037.5008519101 -2.48E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791537        0.0612208463
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095450
  Total charge density g-space grids:           0.0561095450

    10 Broy./Diag. 0.10E+00   14.1     0.00001447     -6037.5009936909 -1.42E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791380        0.0612208620
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095608
  Total charge density g-space grids:           0.0561095608

    11 Broy./Diag. 0.10E+00   14.1     0.00003439     -6037.5009391281  5.46E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791298        0.0612208702
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095690
  Total charge density g-space grids:           0.0561095690

    12 Broy./Diag. 0.10E+00   14.2     0.00001837     -6037.5008963125  4.28E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791259        0.0612208741
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095729
  Total charge density g-space grids:           0.0561095729

    13 Broy./Diag. 0.10E+00   14.2     0.00001203     -6037.5008566980  3.96E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791306        0.0612208694
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095681
  Total charge density g-space grids:           0.0561095681

    14 Broy./Diag. 0.10E+00   14.2     0.00000699     -6037.5008437864  1.29E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791365        0.0612208635
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095623
  Total charge density g-space grids:           0.0561095623

    15 Broy./Diag. 0.10E+00   14.3     0.00000852     -6037.5008400447  3.74E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791359        0.0612208641
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095629
  Total charge density g-space grids:           0.0561095629

    16 Broy./Diag. 0.10E+00   14.3     0.00000111     -6037.5008163376  2.37E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791338        0.0612208662
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095650
  Total charge density g-space grids:           0.0561095650

    17 Broy./Diag. 0.10E+00   14.2     0.00000304     -6037.5007989022  1.74E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791331        0.0612208669
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095657
  Total charge density g-space grids:           0.0561095657

    18 Broy./Diag. 0.10E+00   14.5     0.00000095     -6037.5007862359  1.27E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791326        0.0612208674
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095662
  Total charge density g-space grids:           0.0561095662

    19 Broy./Diag. 0.10E+00   14.2     0.00000090     -6037.5007807553  5.48E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791330        0.0612208670
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095658
  Total charge density g-space grids:           0.0561095658

    20 Broy./Diag. 0.10E+00   14.1     0.00000072     -6037.5007811514 -3.96E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791333        0.0612208667
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095655
  Total charge density g-space grids:           0.0561095655

    21 Broy./Diag. 0.10E+00   14.1     0.00000055     -6037.5007830845 -1.93E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791334        0.0612208666
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095654
  Total charge density g-space grids:           0.0561095654

    22 Broy./Diag. 0.10E+00   14.1     0.00000014     -6037.5007829782  1.06E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791334        0.0612208666
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095654
  Total charge density g-space grids:           0.0561095654

    23 Broy./Diag. 0.10E+00   14.1     0.00000032     -6037.5007830904 -1.12E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791334        0.0612208666
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095654
  Total charge density g-space grids:           0.0561095654

    24 Broy./Diag. 0.10E+00   14.2     0.00000005     -6037.5007836512 -5.61E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9387791334        0.0612208666
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095654
  Total charge density g-space grids:           0.0561095654

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3811.01314945046033
  Hartree energy:                                            3418.63906806975137
  Exchange-correlation energy:                               -901.50533167667413
  Electronic entropic energy:                                  -0.01692460859226
  Fermi energy:                                                 0.04131011785146

  Total energy:                                             -6037.50078365119953

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.009815                             -0.009815
       2     Na       1          8.984067                              0.015933
       3     Na       1          8.998781                              0.001219
       4     Na       1          8.979392                              0.020608
       5     Na       1          9.004922                             -0.004922
       6     Na       1          9.001051                             -0.001051
       7     Na       1          8.982170                              0.017830
       8     Na       1          8.983532                              0.016468
       9     Na       1          9.011163                             -0.011163
      10     Na       1          8.994681                              0.005319
      11     Na       1          8.992399                              0.007601
      12     Na       1          9.011016                             -0.011016
      13     Na       1          9.004400                             -0.004400
      14     Na       1          8.996111                              0.003889
      15     Na       1          8.987185                              0.012815
      16     Na       1          8.977669                              0.022331
      17     Na       1          9.004185                             -0.004185
      18     Na       1          8.997321                              0.002679
      19     Na       1          9.020489                             -0.020489
      20     Na       1          9.019898                             -0.019898
      21     Na       1          8.987791                              0.012209
      22     Na       1          9.014439                             -0.014439
      23     Na       1          8.971245                              0.028755
      24     Na       1          8.970607                              0.029393
      25     Na       1          8.997095                              0.002905
      26     Na       1          8.982295                              0.017705
      27     Na       1          9.023854                             -0.023854
      28     Na       1          8.992499                              0.007501
      29     Na       1          8.998583                              0.001417
      30     Na       1          8.994397                              0.005603
      31     Na       1          9.000912                             -0.000912
      32     Na       1          9.004499                             -0.004499
      33     Na       1          8.980152                              0.019848
      34     Na       1          9.026008                             -0.026008
      35     Na       1          9.007341                             -0.007341
      36     Na       1          9.005401                             -0.005401
      37     Na       1          9.030908                             -0.030908
      38     Na       1          8.999296                              0.000704
      39     Na       1          8.997684                              0.002316
      40     Na       1          9.006412                             -0.006412
      41     Na       1          9.025353                             -0.025353
      42     Na       1          8.994577                              0.005423
      43     Na       1          9.021000                             -0.021000
      44     Na       1          8.988090                              0.011910
      45     Na       1          9.001524                             -0.001524
      46     Na       1          8.989911                              0.010089
      47     Na       1          9.018416                             -0.018416
      48     Na       1          8.982231                              0.017769
      49     Na       1          9.002687                             -0.002687
      50     Na       1          9.012990                             -0.012990
      51     Na       1          8.997927                              0.002073
      52     Na       1          9.000334                             -0.000334
      53     Na       1          8.980460                              0.019540
      54     Na       1          9.016700                             -0.016700
      55     Na       1          9.008171                             -0.008171
      56     Na       1          9.015255                             -0.015255
      57     Na       1          9.005509                             -0.005509
      58     Na       1          8.997756                              0.002244
      59     Na       1          9.000128                             -0.000128
      60     Na       1          9.000965                             -0.000965
      61     Na       1          8.979304                              0.020696
      62     Na       1          9.020500                             -0.020500
      63     Na       1          8.985608                              0.014392
      64     Na       1          9.023833                             -0.023833
      65     Na       1          8.971418                              0.028582
      66     Na       1          9.000521                             -0.000521
      67     Na       1          8.977663                              0.022337
      68     Na       1          8.965840                              0.034160
      69     Na       1          8.995091                              0.004909
      70     Na       1          8.996963                              0.003037
      71     Na       1          8.970848                              0.029152
      72     Na       1          9.029711                             -0.029711
      73     Na       1          8.992316                              0.007684
      74     Na       1          8.995124                              0.004876
      75     Na       1          9.011276                             -0.011276
      76     Na       1          8.981351                              0.018649
      77     Na       1          9.013400                             -0.013400
      78     Na       1          8.992805                              0.007195
      79     Na       1          9.001056                             -0.001056
      80     Na       1          9.018916                             -0.018916
      81     Na       1          8.993077                              0.006923
      82     Na       1          9.000307                             -0.000307
      83     Na       1          9.009774                             -0.009774
      84     Na       1          9.005641                             -0.005641
      85     Na       1          9.009687                             -0.009687
      86     Na       1          8.992066                              0.007934
      87     Na       1          9.010759                             -0.010759
      88     Na       1          9.015536                             -0.015536
      89     Na       1          8.993684                              0.006316
      90     Na       1          8.990836                              0.009164
      91     Na       1          9.001678                             -0.001678
      92     Na       1          9.008856                             -0.008856
      93     Na       1          8.986210                              0.013790
      94     Na       1          8.992190                              0.007810
      95     Na       1          8.976463                              0.023537
      96     Na       1          9.021638                             -0.021638
      97     Na       1          8.976774                              0.023226
      98     Na       1          9.012003                             -0.012003
      99     Na       1          9.016917                             -0.016917
     100     Na       1          9.016736                             -0.016736
     101     Na       1          9.008615                             -0.008615
     102     Na       1          8.973910                              0.026090
     103     Na       1          8.989748                              0.010252
     104     Na       1          9.022777                             -0.022777
     105     Na       1          8.970570                              0.029430
     106     Na       1          9.003708                             -0.003708
     107     Na       1          9.003468                             -0.003468
     108     Na       1          8.979959                              0.020041
     109     Na       1          9.017229                             -0.017229
     110     Na       1          9.010760                             -0.010760
     111     Na       1          9.009026                             -0.009026
     112     Na       1          9.017750                             -0.017750
     113     Na       1          8.983810                              0.016190
     114     Na       1          8.992479                              0.007521
     115     Na       1          8.991412                              0.008588
     116     Na       1          8.978661                              0.021339
     117     Na       1          9.029934                             -0.029934
     118     Na       1          9.002327                             -0.002327
     119     Na       1          8.987328                              0.012672
     120     Na       1          9.021024                             -0.021024
     121     Na       1          8.998166                              0.001834
     122     Na       1          9.004623                             -0.004623
     123     Na       1          9.016660                             -0.016660
     124     Na       1          9.007603                             -0.007603
     125     Na       1          9.020448                             -0.020448
     126     Na       1          8.994909                              0.005091
     127     Na       1          8.988929                              0.011071
     128     Na       1          9.008145                             -0.008145
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.008                        -0.008
      2       Na     1       9.000          9.001                        -0.001
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.000                         0.000
      5       Na     1       9.000          9.009                        -0.009
      6       Na     1       9.000          9.006                        -0.006
      7       Na     1       9.000          9.011                        -0.011
      8       Na     1       9.000          9.003                        -0.003
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.000                        -0.000
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.001                        -0.001
     16       Na     1       9.000          9.002                        -0.002
     17       Na     1       9.000          9.011                        -0.011
     18       Na     1       9.000          9.001                        -0.001
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.013                        -0.013
     24       Na     1       9.000          8.999                         0.001
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.000                         0.000
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.008                        -0.008
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.008                        -0.008
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.009                        -0.009
     35       Na     1       9.000          9.008                        -0.008
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          8.999                         0.001
     40       Na     1       9.000          9.006                        -0.006
     41       Na     1       9.000          9.005                        -0.005
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.000                         0.000
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.006                        -0.006
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.001                        -0.001
     48       Na     1       9.000          8.999                         0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.007                        -0.007
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.000                         0.000
     57       Na     1       9.000          8.992                         0.008
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.001                        -0.001
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          8.999                         0.001
     64       Na     1       9.000          9.007                        -0.007
     65       Na     1       9.000          9.009                        -0.009
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.005                        -0.005
     69       Na     1       9.000          9.011                        -0.011
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          9.000                         0.000
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          8.998                         0.002
     74       Na     1       9.000          9.005                        -0.005
     75       Na     1       9.000          9.000                        -0.000
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.002                        -0.002
     79       Na     1       9.000          9.002                        -0.002
     80       Na     1       9.000          9.000                        -0.000
     81       Na     1       9.000          9.011                        -0.011
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.011                        -0.011
     84       Na     1       9.000          9.000                        -0.000
     85       Na     1       9.000          9.006                        -0.006
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.007                        -0.007
     89       Na     1       9.000          9.008                        -0.008
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.010                        -0.010
     97       Na     1       9.000          8.996                         0.004
     98       Na     1       9.000          9.003                        -0.003
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.007                        -0.007
    102       Na     1       9.000          8.998                         0.002
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          8.999                         0.001
    106       Na     1       9.000          9.010                        -0.010
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          8.999                         0.001
    109       Na     1       9.000          9.009                        -0.009
    110       Na     1       9.000          9.004                        -0.004
    111       Na     1       9.000          8.999                         0.001
    112       Na     1       9.000          9.001                        -0.001
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          8.997                         0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                        -0.000
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.004                        -0.004
    126       Na     1       9.000          9.002                        -0.002
    127       Na     1       9.000          8.996                         0.004
    128       Na     1       9.000          9.007                        -0.007

  Total Charge                                                           -0.470
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9387791333        0.0612208667
  Core density on regular grids:             1151.9948886988       -0.0051113012
  Total charge density on r-space grids:        0.0561095655
  Total charge density g-space grids:           0.0561095655


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.500783991806202


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00229671    -0.00258957    -0.00321427
      2      1      Na         -0.00073592    -0.00148688     0.00068765
      3      1      Na         -0.00182997     0.00288103    -0.00116456
      4      1      Na         -0.00563198    -0.00031868    -0.00613339
      5      1      Na          0.00118458     0.00342500     0.00346473
      6      1      Na         -0.00334675     0.00204437     0.00118809
      7      1      Na         -0.00415781     0.00260271     0.00182488
      8      1      Na          0.00115199     0.00289631     0.00289693
      9      1      Na          0.00434308    -0.00001223    -0.00261197
     10      1      Na          0.00670634    -0.00570360     0.00277243
     11      1      Na         -0.00185337     0.00471688     0.00279531
     12      1      Na         -0.00448262     0.00619072     0.00389146
     13      1      Na         -0.00357025     0.00163948     0.00377195
     14      1      Na          0.00381550     0.00420945     0.00036778
     15      1      Na          0.00526904    -0.00014631    -0.00395293
     16      1      Na         -0.00332151    -0.00185228    -0.00667561
     17      1      Na          0.00352596    -0.00130974    -0.00272943
     18      1      Na         -0.00216308     0.00086101     0.00168091
     19      1      Na         -0.00145725    -0.00395603     0.00543005
     20      1      Na          0.00262485     0.00195129    -0.00005119
     21      1      Na         -0.00163934    -0.00253139     0.00563322
     22      1      Na          0.00340125    -0.00345050    -0.00289777
     23      1      Na         -0.00111213    -0.00336046    -0.00008175
     24      1      Na          0.00080374     0.00389565    -0.00545222
     25      1      Na          0.00184227     0.00246225     0.00237026
     26      1      Na         -0.00154620    -0.00215452     0.00177739
     27      1      Na         -0.00031312     0.00036185    -0.00010469
     28      1      Na          0.00294133    -0.00483662    -0.00361402
     29      1      Na          0.00559022    -0.00184088    -0.00336460
     30      1      Na         -0.00321437    -0.00393891    -0.00324070
     31      1      Na          0.00479619     0.00125277     0.00094519
     32      1      Na          0.00502712    -0.00339068    -0.00077748
     33      1      Na         -0.00566806    -0.00497642    -0.00619946
     34      1      Na          0.00336462    -0.00100232     0.00424227
     35      1      Na         -0.00062108    -0.00387554     0.00247980
     36      1      Na         -0.00487708     0.00147489     0.00608873
     37      1      Na          0.00675406     0.00129559    -0.00102536
     38      1      Na         -0.00001759    -0.00018716    -0.00075592
     39      1      Na         -0.00416935    -0.00347256    -0.00325443
     40      1      Na          0.00013174    -0.00293637    -0.00572938
     41      1      Na         -0.00506287    -0.00515493     0.00283684
     42      1      Na         -0.00089073     0.00132893     0.00072143
     43      1      Na          0.00118740    -0.00043838    -0.00164694
     44      1      Na          0.00377941     0.00166283    -0.00279761
     45      1      Na          0.00469761     0.00404117    -0.00224483
     46      1      Na         -0.00443611    -0.00019844    -0.00056344
     47      1      Na         -0.00288684     0.00356655     0.00376991
     48      1      Na         -0.00087670    -0.00186341    -0.00363588
     49      1      Na          0.00342582     0.00531719    -0.00248229
     50      1      Na         -0.00340526    -0.00063840     0.00447317
     51      1      Na         -0.00318392    -0.00314092    -0.00338276
     52      1      Na         -0.00392684    -0.00000988    -0.00533605
     53      1      Na         -0.00088545     0.00370766    -0.00069290
     54      1      Na         -0.00453432     0.00692312    -0.00604721
     55      1      Na          0.00195105     0.00480973    -0.00605716
     56      1      Na         -0.00379297    -0.00131063     0.00208144
     57      1      Na          0.00299832    -0.00086679     0.00085477
     58      1      Na          0.00121894    -0.00211258     0.00103591
     59      1      Na          0.00387062    -0.00253073     0.00147388
     60      1      Na          0.00368558    -0.00194562    -0.00201305
     61      1      Na          0.00020370    -0.00510344    -0.00303473
     62      1      Na         -0.00004550     0.00064581    -0.00387345
     63      1      Na          0.00549251    -0.00532562    -0.00404249
     64      1      Na         -0.00150478     0.00484508     0.00420617
     65      1      Na          0.00027301     0.00092264    -0.00076610
     66      1      Na         -0.00437327    -0.00382630     0.00157341
     67      1      Na          0.00405030     0.00459163     0.00439830
     68      1      Na         -0.00571923    -0.00493167    -0.00523712
     69      1      Na         -0.00055291     0.00371423    -0.00538512
     70      1      Na         -0.00006118    -0.00642080     0.00087872
     71      1      Na         -0.00420908     0.00055125     0.00024061
     72      1      Na         -0.00267983    -0.00120117    -0.00049168
     73      1      Na         -0.00276595    -0.00397617    -0.00315175
     74      1      Na          0.00253033    -0.00005867    -0.00309481
     75      1      Na         -0.00247526     0.00072058    -0.00027294
     76      1      Na         -0.00500482    -0.00158164    -0.00255082
     77      1      Na         -0.00127010    -0.00019474    -0.00012318
     78      1      Na          0.00106312    -0.00403944     0.00057773
     79      1      Na          0.00268615    -0.00340023     0.00504281
     80      1      Na         -0.00518110    -0.00494177    -0.00046190
     81      1      Na         -0.00016330     0.00160879    -0.00222192
     82      1      Na          0.00120121     0.00188264     0.00067100
     83      1      Na          0.00220713    -0.00475651    -0.00361312
     84      1      Na          0.00096471    -0.00484077     0.00292408
     85      1      Na          0.00089105    -0.00273912     0.00087952
     86      1      Na         -0.00208808    -0.00041497     0.00009738
     87      1      Na         -0.00262437    -0.00339012    -0.00251589
     88      1      Na          0.00372434     0.00535532    -0.00293550
     89      1      Na         -0.00581024    -0.00346003     0.00157744
     90      1      Na         -0.00434235    -0.00136375    -0.00344813
     91      1      Na          0.00320532    -0.00419445     0.00201588
     92      1      Na          0.00065755     0.00518581    -0.00409068
     93      1      Na         -0.00257771    -0.00413345     0.00242776
     94      1      Na         -0.00373345    -0.00276902     0.00031179
     95      1      Na          0.00152974     0.00443085     0.00131710
     96      1      Na          0.00282180     0.00480939     0.00334658
     97      1      Na          0.00348278    -0.00188155     0.00198777
     98      1      Na          0.00234556    -0.00433010    -0.00192956
     99      1      Na         -0.00215629    -0.00236815    -0.00320746
    100      1      Na         -0.00293708    -0.00287479     0.00535053
    101      1      Na          0.00406275    -0.00390988    -0.00099101
    102      1      Na         -0.00211793    -0.00462870    -0.00281894
    103      1      Na          0.00406850     0.00302765    -0.00353533
    104      1      Na          0.00281012    -0.00128669    -0.00319670
    105      1      Na         -0.00145265    -0.00010544    -0.00381245
    106      1      Na         -0.00405976    -0.00058227     0.00049707
    107      1      Na          0.00017271     0.00365744     0.00058616
    108      1      Na          0.00445927    -0.00176086     0.00388287
    109      1      Na         -0.00048791    -0.00400997     0.00431967
    110      1      Na         -0.00504521    -0.00110530    -0.00351211
    111      1      Na         -0.00220636    -0.00303505    -0.00228790
    112      1      Na          0.00129862     0.00294523    -0.00538650
    113      1      Na          0.00161458     0.00179065     0.00518907
    114      1      Na          0.00248343     0.00341841     0.00077612
    115      1      Na         -0.00235049    -0.00342711     0.00658383
    116      1      Na          0.00348066    -0.00173801     0.00012119
    117      1      Na         -0.00340101    -0.00044044    -0.00380034
    118      1      Na         -0.00361746     0.00313305     0.00494034
    119      1      Na         -0.00277766    -0.00318254    -0.00437505
    120      1      Na          0.00164717    -0.00351184    -0.00631950
    121      1      Na          0.00198909    -0.00095033    -0.00212105
    122      1      Na         -0.00231981    -0.00101311     0.00106966
    123      1      Na         -0.00513185    -0.00159800     0.00582563
    124      1      Na          0.00092937     0.00074407     0.00284911
    125      1      Na          0.00597929     0.00407981     0.00289666
    126      1      Na         -0.00481068    -0.00126558    -0.00437963
    127      1      Na         -0.00111148    -0.00059213     0.00306999
    128      1      Na         -0.00019260     0.00414570    -0.00500467
 SUM OF ATOMIC FORCES          -0.03085187    -0.06447756    -0.05393246     0.08954276

 Centre of mass motion (COM):                            x =        0.0000076674
                                                         y =        0.0000063116
                                                         z =        0.0000034334

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               66
 TIME [fs]                    =                                        33.000000
 CONSERVED QUANTITY [hartree] =                              -0.603728891185E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      304.47               279.89
 ENERGY DRIFT PER ATOM [K]    =          0.179443937541E+03   0.338168362800E+02
 POTENTIAL ENERGY[hartree]    =         -0.603750078399E+04  -0.603756196296E+04
 KINETIC ENERGY [hartree]     =          0.189518522735E+00   0.204109269055E+00
 TEMPERATURE [K]              =                     314.148              338.334
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4337
              Total number of matrix elements:                            351297
              Average number of particle pairs:                               68
              Maximum number of particle pairs:                               88
              Average number of matrix element:                             5490
              Maximum number of matrix elements:                            7128


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4145
              Percentage non-zero blocks:                                  50.21
              Average number of blocks per CPU:                               65
              Maximum number of blocks per CPU:                               80
              Average number of matrix elements per CPU:                    5257
              Maximum number of matrix elements per CPU:                    6490

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386858544        0.0613141456
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0561989477
  Total charge density g-space grids:           0.0561989477

     1 Broy./Diag. 0.10E+00    4.7     0.01968679     -6037.4907461642 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386855007        0.0613144993
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0561993013
  Total charge density g-space grids:           0.0561993013

     2 Broy./Diag. 0.10E+00    6.8     0.00029666     -6037.4675479144  2.32E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386836690        0.0613163310
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562011330
  Total charge density g-space grids:           0.0562011330

     3 Broy./Diag. 0.10E+00    7.7     0.00139826     -6037.4778541746 -1.03E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386828588        0.0613171412
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562019432
  Total charge density g-space grids:           0.0562019432

     4 Broy./Diag. 0.10E+00    8.1     0.00031318     -6037.4861920109 -8.34E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386819346        0.0613180654
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562028674
  Total charge density g-space grids:           0.0562028674

     5 Broy./Diag. 0.10E+00    8.7     0.00039764     -6037.4933752239 -7.18E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386820387        0.0613179613
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562027633
  Total charge density g-space grids:           0.0562027633

     6 Broy./Diag. 0.10E+00    9.5     0.00011575     -6037.4956403047 -2.27E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824673        0.0613175327
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023347
  Total charge density g-space grids:           0.0562023347

     7 Broy./Diag. 0.10E+00   10.4     0.00035680     -6037.4945989363  1.04E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824790        0.0613175210
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023231
  Total charge density g-space grids:           0.0562023231

     8 Broy./Diag. 0.10E+00   11.5     0.00003680     -6037.4952368070 -6.38E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824882        0.0613175118
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023138
  Total charge density g-space grids:           0.0562023138

     9 Broy./Diag. 0.10E+00   12.8     0.00010500     -6037.4955114101 -2.75E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824677        0.0613175323
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023343
  Total charge density g-space grids:           0.0562023343

    10 Broy./Diag. 0.10E+00   14.1     0.00003024     -6037.4958167273 -3.05E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824480        0.0613175520
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023541
  Total charge density g-space grids:           0.0562023541

    11 Broy./Diag. 0.10E+00   14.2     0.00002595     -6037.4959556223 -1.39E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824357        0.0613175643
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023663
  Total charge density g-space grids:           0.0562023663

    12 Broy./Diag. 0.10E+00   14.2     0.00001715     -6037.4959736055 -1.80E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824304        0.0613175696
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023716
  Total charge density g-space grids:           0.0562023716

    13 Broy./Diag. 0.10E+00   14.2     0.00000942     -6037.4959191536  5.45E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824368        0.0613175632
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023653
  Total charge density g-space grids:           0.0562023653

    14 Broy./Diag. 0.10E+00   14.2     0.00000627     -6037.4958660723  5.31E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824465        0.0613175535
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023555
  Total charge density g-space grids:           0.0562023555

    15 Broy./Diag. 0.10E+00   14.2     0.00001000     -6037.4958046987  6.14E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824453        0.0613175547
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023567
  Total charge density g-space grids:           0.0562023567

    16 Broy./Diag. 0.10E+00   14.2     0.00000128     -6037.4957713087  3.34E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824413        0.0613175587
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023607
  Total charge density g-space grids:           0.0562023607

    17 Broy./Diag. 0.10E+00   14.2     0.00000309     -6037.4957853064 -1.40E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824401        0.0613175599
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023619
  Total charge density g-space grids:           0.0562023619

    18 Broy./Diag. 0.10E+00   14.2     0.00000095     -6037.4957858562 -5.50E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824393        0.0613175607
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023628
  Total charge density g-space grids:           0.0562023628

    19 Broy./Diag. 0.10E+00   14.1     0.00000086     -6037.4957861838 -3.28E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824398        0.0613175602
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023622
  Total charge density g-space grids:           0.0562023622

    20 Broy./Diag. 0.10E+00   14.1     0.00000062     -6037.4957805769  5.61E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824404        0.0613175596
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023617
  Total charge density g-space grids:           0.0562023617

    21 Broy./Diag. 0.10E+00   14.1     0.00000062     -6037.4957740975  6.48E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824404        0.0613175596
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023617
  Total charge density g-space grids:           0.0562023617

    22 Broy./Diag. 0.10E+00   14.1     0.00000010     -6037.4957728404  1.26E-06

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:      -1151.9386824404        0.0613175596
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023617
  Total charge density g-space grids:           0.0562023617

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3811.02491429496649
  Hartree energy:                                            3418.63423794705159
  Exchange-correlation energy:                               -901.50732778986890
  Electronic entropic energy:                                  -0.01685240684389
  Fermi energy:                                                 0.04129157017373

  Total energy:                                             -6037.49577284043971

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.011239                             -0.011239
       2     Na       1          8.984572                              0.015428
       3     Na       1          8.998755                              0.001245
       4     Na       1          8.980529                              0.019471
       5     Na       1          9.001052                             -0.001052
       6     Na       1          8.999571                              0.000429
       7     Na       1          8.992654                              0.007346
       8     Na       1          8.971567                              0.028433
       9     Na       1          9.012174                             -0.012174
      10     Na       1          8.994328                              0.005672
      11     Na       1          8.992605                              0.007395
      12     Na       1          9.009746                             -0.009746
      13     Na       1          9.001718                             -0.001718
      14     Na       1          8.996375                              0.003625
      15     Na       1          8.987611                              0.012389
      16     Na       1          8.977166                              0.022834
      17     Na       1          9.005331                             -0.005331
      18     Na       1          8.996924                              0.003076
      19     Na       1          9.023341                             -0.023341
      20     Na       1          9.019579                             -0.019579
      21     Na       1          8.987122                              0.012878
      22     Na       1          9.015045                             -0.015045
      23     Na       1          8.970318                              0.029682
      24     Na       1          8.966758                              0.033242
      25     Na       1          8.997993                              0.002007
      26     Na       1          8.982195                              0.017805
      27     Na       1          9.023841                             -0.023841
      28     Na       1          8.992999                              0.007001
      29     Na       1          9.001025                             -0.001025
      30     Na       1          8.983487                              0.016513
      31     Na       1          9.001542                             -0.001542
      32     Na       1          9.004219                             -0.004219
      33     Na       1          8.981827                              0.018173
      34     Na       1          9.022178                             -0.022178
      35     Na       1          9.008719                             -0.008719
      36     Na       1          9.004965                             -0.004965
      37     Na       1          9.032056                             -0.032056
      38     Na       1          9.000116                             -0.000116
      39     Na       1          9.003207                             -0.003207
      40     Na       1          9.005000                             -0.005000
      41     Na       1          9.026471                             -0.026471
      42     Na       1          8.995219                              0.004781
      43     Na       1          9.020985                             -0.020985
      44     Na       1          8.988402                              0.011598
      45     Na       1          9.001075                             -0.001075
      46     Na       1          8.992235                              0.007765
      47     Na       1          9.018856                             -0.018856
      48     Na       1          8.981238                              0.018762
      49     Na       1          9.002749                             -0.002749
      50     Na       1          9.012799                             -0.012799
      51     Na       1          8.998279                              0.001721
      52     Na       1          8.997741                              0.002259
      53     Na       1          8.979784                              0.020216
      54     Na       1          9.016974                             -0.016974
      55     Na       1          9.008968                             -0.008968
      56     Na       1          9.015395                             -0.015395
      57     Na       1          9.006957                             -0.006957
      58     Na       1          8.986101                              0.013899
      59     Na       1          9.001587                             -0.001587
      60     Na       1          9.003359                             -0.003359
      61     Na       1          8.978987                              0.021013
      62     Na       1          9.021772                             -0.021772
      63     Na       1          8.985634                              0.014366
      64     Na       1          9.025352                             -0.025352
      65     Na       1          8.975183                              0.024817
      66     Na       1          8.989898                              0.010102
      67     Na       1          8.983219                              0.016781
      68     Na       1          8.967077                              0.032923
      69     Na       1          8.994861                              0.005139
      70     Na       1          8.997458                              0.002542
      71     Na       1          8.969246                              0.030754
      72     Na       1          9.033944                             -0.033944
      73     Na       1          8.997685                              0.002315
      74     Na       1          8.991227                              0.008773
      75     Na       1          9.011731                             -0.011731
      76     Na       1          8.984903                              0.015097
      77     Na       1          9.013834                             -0.013834
      78     Na       1          8.992711                              0.007289
      79     Na       1          8.997329                              0.002671
      80     Na       1          9.019223                             -0.019223
      81     Na       1          8.994260                              0.005740
      82     Na       1          9.000740                             -0.000740
      83     Na       1          9.009809                             -0.009809
      84     Na       1          9.005023                             -0.005023
      85     Na       1          9.008660                             -0.008660
      86     Na       1          8.992258                              0.007742
      87     Na       1          9.011107                             -0.011107
      88     Na       1          9.015608                             -0.015608
      89     Na       1          8.994144                              0.005856
      90     Na       1          8.990240                              0.009760
      91     Na       1          9.002429                             -0.002429
      92     Na       1          9.008822                             -0.008822
      93     Na       1          8.986687                              0.013313
      94     Na       1          8.991912                              0.008088
      95     Na       1          8.976146                              0.023854
      96     Na       1          9.021772                             -0.021772
      97     Na       1          8.972113                              0.027887
      98     Na       1          9.012614                             -0.012614
      99     Na       1          9.017658                             -0.017658
     100     Na       1          9.016942                             -0.016942
     101     Na       1          9.008547                             -0.008547
     102     Na       1          8.974787                              0.025213
     103     Na       1          8.989375                              0.010625
     104     Na       1          9.024577                             -0.024577
     105     Na       1          8.971653                              0.028347
     106     Na       1          9.001235                             -0.001235
     107     Na       1          9.004419                             -0.004419
     108     Na       1          8.983484                              0.016516
     109     Na       1          9.015799                             -0.015799
     110     Na       1          9.011635                             -0.011635
     111     Na       1          9.008757                             -0.008757
     112     Na       1          9.017764                             -0.017764
     113     Na       1          8.984669                              0.015331
     114     Na       1          8.989232                              0.010768
     115     Na       1          8.993094                              0.006906
     116     Na       1          8.978285                              0.021715
     117     Na       1          9.029412                             -0.029412
     118     Na       1          9.002693                             -0.002693
     119     Na       1          8.987542                              0.012458
     120     Na       1          9.021021                             -0.021021
     121     Na       1          8.998363                              0.001637
     122     Na       1          9.004825                             -0.004825
     123     Na       1          9.016875                             -0.016875
     124     Na       1          9.007695                             -0.007695
     125     Na       1          9.020510                             -0.020510
     126     Na       1          8.996931                              0.003069
     127     Na       1          8.988123                              0.011877
     128     Na       1          9.011857                             -0.011857
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.008                        -0.008
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          9.000                         0.000
      5       Na     1       9.000          9.009                        -0.009
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.012                        -0.012
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.008                        -0.008
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.000                        -0.000
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.001                        -0.001
     16       Na     1       9.000          9.002                        -0.002
     17       Na     1       9.000          9.011                        -0.011
     18       Na     1       9.000          9.001                        -0.001
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.013                        -0.013
     24       Na     1       9.000          8.999                         0.001
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.000                         0.000
     27       Na     1       9.000          9.006                        -0.006
     28       Na     1       9.000          9.008                        -0.008
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.008                        -0.008
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.010                        -0.010
     35       Na     1       9.000          9.009                        -0.009
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          8.999                         0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.005                        -0.005
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.000                         0.000
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.006                        -0.006
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.002                        -0.002
     48       Na     1       9.000          8.999                         0.001
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.007                        -0.007
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.000                         0.000
     57       Na     1       9.000          8.992                         0.008
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.001                        -0.001
     60       Na     1       9.000          9.001                        -0.001
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          8.999                         0.001
     64       Na     1       9.000          9.007                        -0.007
     65       Na     1       9.000          9.009                        -0.009
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.005                        -0.005
     69       Na     1       9.000          9.011                        -0.011
     70       Na     1       9.000          9.004                        -0.004
     71       Na     1       9.000          8.999                         0.001
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          8.998                         0.002
     74       Na     1       9.000          9.005                        -0.005
     75       Na     1       9.000          9.000                        -0.000
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.008                        -0.008
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.002                        -0.002
     80       Na     1       9.000          9.001                        -0.001
     81       Na     1       9.000          9.011                        -0.011
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.012                        -0.012
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.005                        -0.005
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.007                        -0.007
     89       Na     1       9.000          9.009                        -0.009
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.009                        -0.009
     97       Na     1       9.000          8.995                         0.005
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.008                        -0.008
    102       Na     1       9.000          8.999                         0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          8.999                         0.001
    106       Na     1       9.000          9.010                        -0.010
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          8.999                         0.001
    109       Na     1       9.000          9.009                        -0.009
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.998                         0.002
    112       Na     1       9.000          9.000                        -0.000
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          8.997                         0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.000                        -0.000
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                        -0.000
    124       Na     1       9.000          9.003                        -0.003
    125       Na     1       9.000          9.004                        -0.004
    126       Na     1       9.000          9.002                        -0.002
    127       Na     1       9.000          8.996                         0.004
    128       Na     1       9.000          9.007                        -0.007

  Total Charge                                                           -0.470
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9386824402        0.0613175598
  Core density on regular grids:             1151.9948848020       -0.0051151980
  Total charge density on r-space grids:        0.0562023618
  Total charge density g-space grids:           0.0562023618


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.495777333454498


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00281962    -0.00208744    -0.00311112
      2      1      Na         -0.00101383    -0.00128057     0.00093585
      3      1      Na         -0.00168652     0.00214602    -0.00078945
      4      1      Na         -0.00637896     0.00025534    -0.00645462
      5      1      Na          0.00006724     0.00362331     0.00291994
      6      1      Na         -0.00212274     0.00287889     0.00152060
      7      1      Na         -0.00463315     0.00283465     0.00163286
      8      1      Na          0.00166320     0.00379988    -0.00584141
      9      1      Na          0.00484196    -0.00048064    -0.00242820
     10      1      Na          0.00693864    -0.00660671     0.00314953
     11      1      Na         -0.00162653     0.00405692     0.00288132
     12      1      Na          0.00628837     0.00630510     0.00332601
     13      1      Na         -0.00369280     0.00112417     0.00451523
     14      1      Na          0.00402554     0.00432752    -0.00002098
     15      1      Na          0.00538774    -0.00086996    -0.00409285
     16      1      Na         -0.00404942    -0.00217543    -0.00672776
     17      1      Na          0.00366221    -0.00076552    -0.00318547
     18      1      Na         -0.00187859     0.00061460     0.00153035
     19      1      Na         -0.00156885    -0.00418170     0.00560198
     20      1      Na          0.00291648     0.00162445    -0.00029345
     21      1      Na         -0.00185795    -0.00257951     0.00486781
     22      1      Na          0.00399496    -0.00366081    -0.00275254
     23      1      Na         -0.00167732    -0.00345501     0.00018038
     24      1      Na          0.00230550     0.00359375    -0.00573300
     25      1      Na          0.00197542     0.00170997     0.00326666
     26      1      Na         -0.00205303    -0.00253527     0.00135707
     27      1      Na         -0.00055909     0.00085721    -0.00034290
     28      1      Na          0.00275805    -0.00499608    -0.00370061
     29      1      Na          0.00635839    -0.00194197    -0.00370857
     30      1      Na         -0.00268212    -0.00464328    -0.00358490
     31      1      Na          0.00486792     0.00071252     0.00035524
     32      1      Na          0.00562278    -0.00350982    -0.00133211
     33      1      Na         -0.00643761    -0.00535820     0.00360523
     34      1      Na          0.00320916    -0.00067553     0.00452304
     35      1      Na         -0.00135131    -0.00417173     0.00275538
     36      1      Na         -0.00435483     0.00189821     0.00590449
     37      1      Na         -0.00289476     0.00099979    -0.00086232
     38      1      Na          0.00034331    -0.00079895    -0.00104444
     39      1      Na         -0.00429244    -0.00353673    -0.00348061
     40      1      Na          0.00104610    -0.00298032    -0.00536531
     41      1      Na         -0.00523415    -0.00532761     0.00334246
     42      1      Na         -0.00069080     0.00171400     0.00097518
     43      1      Na          0.00145029    -0.00018870    -0.00145883
     44      1      Na          0.00365435     0.00191424    -0.00295775
     45      1      Na          0.00553752     0.00485390    -0.00264167
     46      1      Na         -0.00449599     0.00012059    -0.00027485
     47      1      Na         -0.00321329     0.00353521     0.00437203
     48      1      Na         -0.00107873    -0.00243007    -0.00373712
     49      1      Na          0.00401859     0.00546102    -0.00233272
     50      1      Na         -0.00367490    -0.00038369     0.00434183
     51      1      Na         -0.00244594    -0.00327799    -0.00353158
     52      1      Na         -0.00445825     0.00075216    -0.00619385
     53      1      Na         -0.00120826     0.00293880    -0.00106333
     54      1      Na         -0.00473313     0.00680865    -0.00605076
     55      1      Na          0.00256349     0.00489002    -0.00536604
     56      1      Na         -0.00345612    -0.00092442     0.00224241
     57      1      Na          0.00258949    -0.00098490     0.00114314
     58      1      Na          0.00016258    -0.00232974     0.00057199
     59      1      Na          0.00369802    -0.00258867     0.00080111
     60      1      Na          0.00352783    -0.00173350    -0.00181688
     61      1      Na          0.00040198    -0.00539617    -0.00349013
     62      1      Na         -0.00029883     0.00100820    -0.00397141
     63      1      Na         -0.00557180    -0.00545762    -0.00387382
     64      1      Na         -0.00187246     0.00507134     0.00398224
     65      1      Na          0.00059962     0.00057060    -0.00120990
     66      1      Na         -0.00407765    -0.00313146     0.00117016
     67      1      Na          0.00432626     0.00421284     0.00388315
     68      1      Na         -0.00621660    -0.00522350     0.00463185
     69      1      Na         -0.00082256     0.00352359    -0.00548608
     70      1      Na         -0.00049043    -0.00645042     0.00176185
     71      1      Na         -0.00456229    -0.00023461    -0.00085277
     72      1      Na         -0.00258910    -0.00076047    -0.00013925
     73      1      Na         -0.00209982    -0.00347382    -0.00337750
     74      1      Na          0.00294978    -0.00030586    -0.00248192
     75      1      Na         -0.00217054     0.00094558     0.00000826
     76      1      Na         -0.00459909    -0.00100074    -0.00230843
     77      1      Na         -0.00089765     0.00027997    -0.00078079
     78      1      Na          0.00146955    -0.00413903     0.00112993
     79      1      Na          0.00264988    -0.00352413    -0.00430381
     80      1      Na         -0.00519845     0.00537784    -0.00029058
     81      1      Na          0.00001004     0.00132556    -0.00292089
     82      1      Na          0.00188848     0.00176866     0.00109016
     83      1      Na          0.00225105    -0.00403635    -0.00377635
     84      1      Na          0.00126940    -0.00515083     0.00261056
     85      1      Na          0.00116836    -0.00257246     0.00153422
     86      1      Na         -0.00184698    -0.00068175    -0.00025440
     87      1      Na         -0.00279480    -0.00401090    -0.00267403
     88      1      Na          0.00337815    -0.00459859    -0.00317675
     89      1      Na          0.00325896    -0.00388155     0.00202740
     90      1      Na         -0.00417209    -0.00161535    -0.00322530
     91      1      Na          0.00345846    -0.00428966     0.00240070
     92      1      Na          0.00044307     0.00506148    -0.00419518
     93      1      Na         -0.00247216    -0.00424100     0.00313550
     94      1      Na         -0.00354535    -0.00298062     0.00071069
     95      1      Na          0.00190733     0.00426487     0.00173714
     96      1      Na          0.00260354     0.00468760     0.00346896
     97      1      Na          0.00276677    -0.00168336     0.00266397
     98      1      Na          0.00210196    -0.00458951    -0.00158178
     99      1      Na         -0.00232503    -0.00264290    -0.00334973
    100      1      Na         -0.00308559    -0.00245860     0.00522172
    101      1      Na          0.00442739    -0.00360652    -0.00080126
    102      1      Na         -0.00251405    -0.00429228    -0.00263146
    103      1      Na          0.00394946     0.00345291    -0.00334718
    104      1      Na          0.00254359    -0.00109346    -0.00329047
    105      1      Na         -0.00237110    -0.00043816    -0.00388091
    106      1      Na         -0.00313099    -0.00101836    -0.00034154
    107      1      Na         -0.00025264     0.00422825     0.00011703
    108      1      Na          0.00502221    -0.00216641     0.00419309
    109      1      Na         -0.00070319    -0.00415575     0.00402108
    110      1      Na          0.00439472    -0.00087611    -0.00391693
    111      1      Na         -0.00256344    -0.00257574    -0.00206326
    112      1      Na          0.00077822     0.00233183    -0.00565604
    113      1      Na          0.00257654     0.00199787     0.00530711
    114      1      Na          0.00216574     0.00384159     0.00015000
    115      1      Na         -0.00172677    -0.00382391    -0.00374391
    116      1      Na          0.00318222    -0.00184195     0.00076175
    117      1      Na         -0.00348654    -0.00009087    -0.00367566
    118      1      Na          0.00657260     0.00273388     0.00480187
    119      1      Na         -0.00291212    -0.00345294    -0.00361156
    120      1      Na          0.00098259    -0.00316395    -0.00631687
    121      1      Na          0.00172786    -0.00077932    -0.00237539
    122      1      Na         -0.00238779    -0.00067451     0.00093334
    123      1      Na         -0.00522185    -0.00126821     0.00591563
    124      1      Na          0.00070273     0.00009353     0.00308956
    125      1      Na          0.00623540     0.00393798     0.00315993
    126      1      Na         -0.00524799    -0.00106405    -0.00487921
    127      1      Na         -0.00079884    -0.00013189     0.00343867
    128      1      Na         -0.00051114     0.00427335    -0.00528369
 SUM OF ATOMIC FORCES          -0.01021969    -0.06716590    -0.06413762     0.09343090

 Centre of mass motion (COM):                            x =        0.0000075655
                                                         y =        0.0000060413
                                                         z =        0.0000031978

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               67
 TIME [fs]                    =                                        33.500000
 CONSERVED QUANTITY [hartree] =                              -0.603728457810E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      275.08               279.82
 ENERGY DRIFT PER ATOM [K]    =          0.190135251045E+03   0.361499469481E+02
 POTENTIAL ENERGY[hartree]    =         -0.603749577733E+04  -0.603756097511E+04
 KINETIC ENERGY [hartree]     =          0.187694091537E+00   0.203864266406E+00
 TEMPERATURE [K]              =                     311.124              337.927
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4340
              Total number of matrix elements:                            351540
              Average number of particle pairs:                               68
              Maximum number of particle pairs:                               88
              Average number of matrix element:                             5493
              Maximum number of matrix elements:                            7128


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4148
              Percentage non-zero blocks:                                  50.24
              Average number of blocks per CPU:                               65
              Maximum number of blocks per CPU:                               80
              Average number of matrix elements per CPU:                    5260
              Maximum number of matrix elements per CPU:                    6490

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385652997        0.0614347003
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563180134
  Total charge density g-space grids:           0.0563180134

     1 Broy./Diag. 0.10E+00    4.7     0.02108422     -6037.4865322018 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385652055        0.0614347945
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563181076
  Total charge density g-space grids:           0.0563181076

     2 Broy./Diag. 0.10E+00    6.8     0.00019165     -6037.5225721619 -3.60E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385646341        0.0614353659
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563186791
  Total charge density g-space grids:           0.0563186791

     3 Broy./Diag. 0.10E+00    7.7     0.00109349     -6037.5064715631  1.61E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385644290        0.0614355710
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563188841
  Total charge density g-space grids:           0.0563188841

     4 Broy./Diag. 0.10E+00    8.1     0.00027249     -6037.4962751781  1.02E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385642063        0.0614357937
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563191069
  Total charge density g-space grids:           0.0563191069

     5 Broy./Diag. 0.10E+00    8.7     0.00031747     -6037.4897221927  6.55E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385642114        0.0614357886
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563191018
  Total charge density g-space grids:           0.0563191018

     6 Broy./Diag. 0.10E+00    9.5     0.00016808     -6037.4888492713  8.73E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385642524        0.0614357476
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190607
  Total charge density g-space grids:           0.0563190607

     7 Broy./Diag. 0.10E+00   10.4     0.00046195     -6037.4923514652 -3.50E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385642674        0.0614357326
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190457
  Total charge density g-space grids:           0.0563190457

     8 Broy./Diag. 0.10E+00   11.5     0.00003734     -6037.4933861922 -1.03E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643236        0.0614356764
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563189895
  Total charge density g-space grids:           0.0563189895

     9 Broy./Diag. 0.10E+00   12.8     0.00013405     -6037.4930761380  3.10E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643233        0.0614356767
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563189898
  Total charge density g-space grids:           0.0563189898

    10 Broy./Diag. 0.10E+00   14.1     0.00001633     -6037.4930784535 -2.32E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643195        0.0614356805
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563189936
  Total charge density g-space grids:           0.0563189936

    11 Broy./Diag. 0.10E+00   14.2     0.00002985     -6037.4929418821  1.37E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643096        0.0614356904
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190035
  Total charge density g-space grids:           0.0563190035

    12 Broy./Diag. 0.10E+00   14.2     0.00001999     -6037.4929215084  2.04E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643036        0.0614356964
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190095
  Total charge density g-space grids:           0.0563190095

    13 Broy./Diag. 0.10E+00   14.2     0.00001285     -6037.4929191722  2.34E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643054        0.0614356946
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190078
  Total charge density g-space grids:           0.0563190078

    14 Broy./Diag. 0.10E+00   14.2     0.00000650     -6037.4929368952 -1.77E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643083        0.0614356917
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190048
  Total charge density g-space grids:           0.0563190048

    15 Broy./Diag. 0.10E+00   14.2     0.00000948     -6037.4929640501 -2.72E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643083        0.0614356917
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190048
  Total charge density g-space grids:           0.0563190048

    16 Broy./Diag. 0.10E+00   14.2     0.00000102     -6037.4929376862  2.64E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643082        0.0614356918
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190049
  Total charge density g-space grids:           0.0563190049

    17 Broy./Diag. 0.10E+00   14.2     0.00000391     -6037.4928851808  5.25E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643081        0.0614356919
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190050
  Total charge density g-space grids:           0.0563190050

    18 Broy./Diag. 0.10E+00   14.2     0.00000038     -6037.4928634264  2.18E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643075        0.0614356925
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190057
  Total charge density g-space grids:           0.0563190057

    19 Broy./Diag. 0.10E+00   14.1     0.00000185     -6037.4928705509 -7.12E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643075        0.0614356925
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190057
  Total charge density g-space grids:           0.0563190057

    20 Broy./Diag. 0.10E+00   14.2     0.00000032     -6037.4928720175 -1.47E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643075        0.0614356925
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190056
  Total charge density g-space grids:           0.0563190056

    21 Broy./Diag. 0.10E+00   14.1     0.00000040     -6037.4928747307 -2.71E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643077        0.0614356923
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190054
  Total charge density g-space grids:           0.0563190054

    22 Broy./Diag. 0.10E+00   14.1     0.00000027     -6037.4928749134 -1.83E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643078        0.0614356922
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190053
  Total charge density g-space grids:           0.0563190053

    23 Broy./Diag. 0.10E+00   14.1     0.00000018     -6037.4928748927  2.07E-08

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643078        0.0614356922
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190054
  Total charge density g-space grids:           0.0563190054

    24 Broy./Diag. 0.10E+00   14.2     0.00000007     -6037.4928748299  6.29E-08

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9385643078        0.0614356922
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190054
  Total charge density g-space grids:           0.0563190054

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3811.03401347251565
  Hartree energy:                                            3418.62985999902958
  Exchange-correlation energy:                               -901.50919678664093
  Electronic entropic energy:                                  -0.01680662909106
  Fermi energy:                                                 0.04125675158921

  Total energy:                                             -6037.49287482986801

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.011475                             -0.011475
       2     Na       1          8.984710                              0.015290
       3     Na       1          8.997616                              0.002384
       4     Na       1          8.981338                              0.018662
       5     Na       1          9.002997                             -0.002997
       6     Na       1          9.006500                             -0.006500
       7     Na       1          8.993428                              0.006572
       8     Na       1          8.973370                              0.026630
       9     Na       1          9.012264                             -0.012264
      10     Na       1          8.997161                              0.002839
      11     Na       1          8.992668                              0.007332
      12     Na       1          9.012015                             -0.012015
      13     Na       1          9.001090                             -0.001090
      14     Na       1          8.996411                              0.003589
      15     Na       1          8.988862                              0.011138
      16     Na       1          8.977829                              0.022171
      17     Na       1          9.009129                             -0.009129
      18     Na       1          8.985157                              0.014843
      19     Na       1          9.025027                             -0.025027
      20     Na       1          9.007601                             -0.007601
      21     Na       1          8.992539                              0.007461
      22     Na       1          9.012027                             -0.012027
      23     Na       1          8.972162                              0.027838
      24     Na       1          8.966150                              0.033850
      25     Na       1          9.005051                             -0.005051
      26     Na       1          8.984041                              0.015959
      27     Na       1          9.026217                             -0.026217
      28     Na       1          8.997009                              0.002991
      29     Na       1          9.007531                             -0.007531
      30     Na       1          8.984204                              0.015796
      31     Na       1          9.002423                             -0.002423
      32     Na       1          9.009484                             -0.009484
      33     Na       1          8.979602                              0.020398
      34     Na       1          9.023276                             -0.023276
      35     Na       1          9.012211                             -0.012211
      36     Na       1          9.012380                             -0.012380
      37     Na       1          9.020584                             -0.020584
      38     Na       1          9.003020                             -0.003020
      39     Na       1          8.986653                              0.013347
      40     Na       1          9.007166                             -0.007166
      41     Na       1          9.026549                             -0.026549
      42     Na       1          8.995086                              0.004914
      43     Na       1          9.020689                             -0.020689
      44     Na       1          8.993256                              0.006744
      45     Na       1          8.999628                              0.000372
      46     Na       1          8.992439                              0.007561
      47     Na       1          9.008518                             -0.008518
      48     Na       1          8.977529                              0.022471
      49     Na       1          9.003858                             -0.003858
      50     Na       1          9.018429                             -0.018429
      51     Na       1          8.999114                              0.000886
      52     Na       1          8.998457                              0.001543
      53     Na       1          8.980828                              0.019172
      54     Na       1          9.018354                             -0.018354
      55     Na       1          9.011709                             -0.011709
      56     Na       1          9.021087                             -0.021087
      57     Na       1          8.998513                              0.001487
      58     Na       1          8.989355                              0.010645
      59     Na       1          9.003216                             -0.003216
      60     Na       1          9.004645                             -0.004645
      61     Na       1          8.979781                              0.020219
      62     Na       1          9.024497                             -0.024497
      63     Na       1          8.984601                              0.015399
      64     Na       1          9.032782                             -0.032782
      65     Na       1          8.976431                              0.023569
      66     Na       1          8.990052                              0.009948
      67     Na       1          8.970659                              0.029341
      68     Na       1          8.971925                              0.028075
      69     Na       1          8.995428                              0.004572
      70     Na       1          9.003021                             -0.003021
      71     Na       1          8.960399                              0.039601
      72     Na       1          9.041827                             -0.041827
      73     Na       1          8.997825                              0.002175
      74     Na       1          8.991145                              0.008855
      75     Na       1          9.010894                             -0.010894
      76     Na       1          8.984583                              0.015417
      77     Na       1          9.008205                             -0.008205
      78     Na       1          8.992953                              0.007047
      79     Na       1          8.998889                              0.001111
      80     Na       1          9.021000                             -0.021000
      81     Na       1          8.996608                              0.003392
      82     Na       1          9.001563                             -0.001563
      83     Na       1          9.004949                             -0.004949
      84     Na       1          9.006225                             -0.006225
      85     Na       1          9.009304                             -0.009304
      86     Na       1          8.992399                              0.007601
      87     Na       1          9.001030                             -0.001030
      88     Na       1          9.020298                             -0.020298
      89     Na       1          8.984476                              0.015524
      90     Na       1          8.991922                              0.008078
      91     Na       1          8.997385                              0.002615
      92     Na       1          9.009473                             -0.009473
      93     Na       1          8.987137                              0.012863
      94     Na       1          8.991842                              0.008158
      95     Na       1          8.975132                              0.024868
      96     Na       1          9.023320                             -0.023320
      97     Na       1          8.972346                              0.027654
      98     Na       1          9.012020                             -0.012020
      99     Na       1          9.019195                             -0.019195
     100     Na       1          9.016345                             -0.016345
     101     Na       1          9.011513                             -0.011513
     102     Na       1          8.980083                              0.019917
     103     Na       1          8.986300                              0.013700
     104     Na       1          9.024883                             -0.024883
     105     Na       1          8.974043                              0.025957
     106     Na       1          9.000286                             -0.000286
     107     Na       1          9.004410                             -0.004410
     108     Na       1          8.982691                              0.017309
     109     Na       1          9.020074                             -0.020074
     110     Na       1          9.015778                             -0.015778
     111     Na       1          8.993639                              0.006361
     112     Na       1          9.020548                             -0.020548
     113     Na       1          8.985401                              0.014599
     114     Na       1          8.987366                              0.012634
     115     Na       1          8.992936                              0.007064
     116     Na       1          8.976906                              0.023094
     117     Na       1          9.029528                             -0.029528
     118     Na       1          8.990766                              0.009234
     119     Na       1          8.990533                              0.009467
     120     Na       1          9.009836                             -0.009836
     121     Na       1          8.999986                              0.000014
     122     Na       1          9.004884                             -0.004884
     123     Na       1          9.017297                             -0.017297
     124     Na       1          9.004185                             -0.004185
     125     Na       1          9.021211                             -0.021211
     126     Na       1          8.998456                              0.001544
     127     Na       1          8.990715                              0.009285
     128     Na       1          9.014240                             -0.014240
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.009                        -0.009
      2       Na     1       9.000          9.002                        -0.002
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          8.999                         0.001
      5       Na     1       9.000          9.009                        -0.009
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.012                        -0.012
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.000                         0.000
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.002                        -0.002
     17       Na     1       9.000          9.012                        -0.012
     18       Na     1       9.000          9.000                        -0.000
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.013                        -0.013
     24       Na     1       9.000          8.999                         0.001
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.000                         0.000
     27       Na     1       9.000          9.007                        -0.007
     28       Na     1       9.000          9.009                        -0.009
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.008                        -0.008
     32       Na     1       9.000          9.004                        -0.004
     33       Na     1       9.000          9.005                        -0.005
     34       Na     1       9.000          9.010                        -0.010
     35       Na     1       9.000          9.009                        -0.009
     36       Na     1       9.000          9.003                        -0.003
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          8.998                         0.002
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.005                        -0.005
     42       Na     1       9.000          9.002                        -0.002
     43       Na     1       9.000          9.000                         0.000
     44       Na     1       9.000          9.001                        -0.001
     45       Na     1       9.000          9.006                        -0.006
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.001                        -0.001
     48       Na     1       9.000          8.998                         0.002
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.007                        -0.007
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.000                         0.000
     57       Na     1       9.000          8.991                         0.009
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.001                        -0.001
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.007                        -0.007
     65       Na     1       9.000          9.010                        -0.010
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.011                        -0.011
     70       Na     1       9.000          9.005                        -0.005
     71       Na     1       9.000          8.999                         0.001
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          8.997                         0.003
     74       Na     1       9.000          9.005                        -0.005
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.001                        -0.001
     81       Na     1       9.000          9.011                        -0.011
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.011                        -0.011
     84       Na     1       9.000          9.000                        -0.000
     85       Na     1       9.000          9.006                        -0.006
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.007                        -0.007
     89       Na     1       9.000          9.008                        -0.008
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.009                        -0.009
     97       Na     1       9.000          8.995                         0.005
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.008                        -0.008
    102       Na     1       9.000          8.999                         0.001
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          8.999                         0.001
    106       Na     1       9.000          9.011                        -0.011
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          8.998                         0.002
    109       Na     1       9.000          9.009                        -0.009
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.998                         0.002
    112       Na     1       9.000          9.000                        -0.000
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          8.997                         0.003
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.000                        -0.000
    120       Na     1       9.000          9.003                        -0.003
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                        -0.000
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.004                        -0.004
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          8.996                         0.004
    128       Na     1       9.000          9.007                        -0.007

  Total Charge                                                           -0.471
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9385643077        0.0614356923
  Core density on regular grids:             1151.9948833131       -0.0051166869
  Total charge density on r-space grids:        0.0563190054
  Total charge density g-space grids:           0.0563190054


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.492875266068040


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00339671    -0.00168534    -0.00301938
      2      1      Na         -0.00127793    -0.00110281     0.00119425
      3      1      Na         -0.00153467     0.00237059    -0.00035326
      4      1      Na         -0.00710558     0.00084554    -0.00679267
      5      1      Na         -0.00056785    -0.00583089     0.00276555
      6      1      Na         -0.00234935     0.00310617     0.00108005
      7      1      Na         -0.00487548     0.00317445     0.00129545
      8      1      Na          0.00222679     0.00416916    -0.00553136
      9      1      Na          0.00528841    -0.00092018    -0.00215288
     10      1      Na          0.00721485    -0.00773113     0.00366946
     11      1      Na         -0.00139413     0.00342484     0.00306760
     12      1      Na          0.00581965     0.00629695     0.00277061
     13      1      Na         -0.00393544     0.00085233     0.00494517
     14      1      Na          0.00434392     0.00448910    -0.00031955
     15      1      Na          0.00546812    -0.00158283    -0.00422504
     16      1      Na         -0.00469178    -0.00254875    -0.00689106
     17      1      Na          0.00382691    -0.00018382    -0.00370855
     18      1      Na         -0.00116334     0.00045080     0.00181556
     19      1      Na         -0.00185735    -0.00434729     0.00571785
     20      1      Na          0.00364238     0.00124841    -0.00101164
     21      1      Na         -0.00206212    -0.00270057     0.00410505
     22      1      Na         -0.00637282     0.00695312    -0.00257359
     23      1      Na         -0.00225619    -0.00365843     0.00040834
     24      1      Na          0.00232784     0.00376532     0.00450296
     25      1      Na          0.00240174     0.00137527     0.00250373
     26      1      Na         -0.00258353    -0.00292456     0.00097052
     27      1      Na         -0.00078474     0.00135752    -0.00062202
     28      1      Na          0.00268540    -0.00513336    -0.00384839
     29      1      Na          0.00705080    -0.00212753    -0.00408058
     30      1      Na         -0.00314865    -0.00467735    -0.00335090
     31      1      Na          0.00489038     0.00113706    -0.00005830
     32      1      Na          0.00600238    -0.00385381    -0.00172344
     33      1      Na         -0.00729742    -0.00579624     0.00318350
     34      1      Na          0.00303119    -0.00031038     0.00485888
     35      1      Na         -0.00208946    -0.00451853     0.00306277
     36      1      Na         -0.00387059     0.00228353     0.00566665
     37      1      Na         -0.00217157     0.00017361    -0.00099681
     38      1      Na          0.00035140    -0.00200381    -0.00069322
     39      1      Na         -0.00444737    -0.00287213    -0.00408529
     40      1      Na          0.00163351    -0.00322835    -0.00543185
     41      1      Na         -0.00537593    -0.00540309     0.00385483
     42      1      Na         -0.00051575     0.00206859     0.00129574
     43      1      Na          0.00170357     0.00009521    -0.00129934
     44      1      Na          0.00326395     0.00204916    -0.00302606
     45      1      Na          0.00651417    -0.00552038    -0.00310038
     46      1      Na         -0.00434604     0.00044496     0.00018171
     47      1      Na         -0.00347123     0.00381679     0.00533127
     48      1      Na         -0.00144935    -0.00339159    -0.00432310
     49      1      Na          0.00450647     0.00566307    -0.00216507
     50      1      Na         -0.00421526    -0.00025445     0.00411183
     51      1      Na         -0.00278145    -0.00327869    -0.00375972
     52      1      Na         -0.00492037     0.00113802    -0.00671833
     53      1      Na         -0.00143740     0.00221058    -0.00141030
     54      1      Na         -0.00486656     0.00663496    -0.00611723
     55      1      Na          0.00313404     0.00491063    -0.00465723
     56      1      Na         -0.00310046    -0.00044069     0.00233461
     57      1      Na          0.00216448    -0.00150634     0.00178743
     58      1      Na         -0.00042345    -0.00217090     0.00007055
     59      1      Na          0.00345059    -0.00272270     0.00028397
     60      1      Na          0.00329920    -0.00153260    -0.00158434
     61      1      Na          0.00060721    -0.00566858    -0.00397977
     62      1      Na         -0.00054788     0.00142405    -0.00400182
     63      1      Na         -0.00537300    -0.00550772    -0.00366859
     64      1      Na         -0.00221786     0.00533986     0.00366526
     65      1      Na          0.00097997     0.00018239    -0.00072800
     66      1      Na         -0.00413566    -0.00274730     0.00170938
     67      1      Na          0.00461354     0.00333821     0.00287298
     68      1      Na         -0.00668309    -0.00549720     0.00386331
     69      1      Na         -0.00117746     0.00332217    -0.00556718
     70      1      Na         -0.00093969    -0.00652042     0.00264285
     71      1      Na         -0.00518412    -0.00098593    -0.00162636
     72      1      Na         -0.00267248    -0.00031247     0.00006885
     73      1      Na         -0.00237880    -0.00289735    -0.00367596
     74      1      Na          0.00318348    -0.00081634    -0.00216203
     75      1      Na         -0.00185653     0.00109392     0.00026017
     76      1      Na         -0.00413596    -0.00032256    -0.00206176
     77      1      Na         -0.00031222     0.00145904    -0.00099046
     78      1      Na          0.00174654    -0.00428051     0.00175155
     79      1      Na          0.00242675    -0.00326571    -0.00374460
     80      1      Na         -0.00512530     0.00459508    -0.00002033
     81      1      Na          0.00037347     0.00113716    -0.00352395
     82      1      Na          0.00272182     0.00159600     0.00144399
     83      1      Na          0.00261231    -0.00291879    -0.00438616
     84      1      Na          0.00152911    -0.00557140     0.00228154
     85      1      Na          0.00157780    -0.00236587     0.00190261
     86      1      Na         -0.00154819    -0.00089866    -0.00052571
     87      1      Na         -0.00296647     0.00490099    -0.00311359
     88      1      Na          0.00306068    -0.00424776    -0.00347546
     89      1      Na          0.00267431    -0.00388678     0.00276205
     90      1      Na         -0.00412004    -0.00189409    -0.00299363
     91      1      Na          0.00385802    -0.00390209     0.00315386
     92      1      Na          0.00028593     0.00496893    -0.00427664
     93      1      Na         -0.00236977    -0.00437098     0.00386511
     94      1      Na         -0.00325973    -0.00320712     0.00112945
     95      1      Na          0.00224062     0.00410286     0.00124126
     96      1      Na          0.00241686     0.00454294     0.00359622
     97      1      Na          0.00243504    -0.00195357     0.00316355
     98      1      Na          0.00189027    -0.00481843    -0.00122645
     99      1      Na         -0.00251389    -0.00298674    -0.00354043
    100      1      Na         -0.00315132    -0.00194731     0.00507537
    101      1      Na          0.00467108    -0.00324348    -0.00051488
    102      1      Na         -0.00273477    -0.00402839    -0.00245763
    103      1      Na          0.00383109     0.00383747    -0.00309729
    104      1      Na          0.00223460    -0.00085096    -0.00343095
    105      1      Na         -0.00335249    -0.00080195    -0.00403205
    106      1      Na         -0.00253442    -0.00021661    -0.00084770
    107      1      Na         -0.00062881     0.00492529     0.00071427
    108      1      Na          0.00576846    -0.00264286     0.00448296
    109      1      Na         -0.00093250    -0.00427408     0.00369573
    110      1      Na          0.00387899    -0.00065811    -0.00416680
    111      1      Na         -0.00261910    -0.00143595    -0.00155277
    112      1      Na          0.00019305     0.00176239    -0.00599790
    113      1      Na          0.00356532     0.00221345     0.00535485
    114      1      Na          0.00195386     0.00399422    -0.00017036
    115      1      Na         -0.00084627    -0.00416558    -0.00296792
    116      1      Na          0.00291853    -0.00198056     0.00133202
    117      1      Na         -0.00361160     0.00024107    -0.00355301
    118      1      Na          0.00572913     0.00244428     0.00505180
    119      1      Na         -0.00305468    -0.00369903    -0.00290228
    120      1      Na         -0.00000916    -0.00286632    -0.00676485
    121      1      Na          0.00156645    -0.00052973    -0.00264127
    122      1      Na         -0.00246449    -0.00030027     0.00074213
    123      1      Na         -0.00532981    -0.00090109     0.00601823
    124      1      Na          0.00059456    -0.00091171     0.00296599
    125      1      Na         -0.00324521     0.00375289     0.00339525
    126      1      Na         -0.00573235    -0.00094529    -0.00531759
    127      1      Na         -0.00040331    -0.00076052     0.00378220
    128      1      Na         -0.00078448     0.00437354    -0.00540737
 SUM OF ATOMIC FORCES          -0.03470925    -0.06890975    -0.05392167     0.09413199

 Centre of mass motion (COM):                            x =        0.0000076961
                                                         y =        0.0000059498
                                                         z =        0.0000030594

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               68
 TIME [fs]                    =                                        34.000000
 CONSERVED QUANTITY [hartree] =                              -0.603728239675E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.31               280.17
 ENERGY DRIFT PER ATOM [K]    =          0.195516602955E+03   0.384935742423E+02
 POTENTIAL ENERGY[hartree]    =         -0.603749287527E+04  -0.603755997364E+04
 KINETIC ENERGY [hartree]     =          0.197947979531E+00   0.203777262187E+00
 TEMPERATURE [K]              =                     328.120              337.783
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4342
              Total number of matrix elements:                            351702
              Average number of particle pairs:                               68
              Maximum number of particle pairs:                               88
              Average number of matrix element:                             5496
              Maximum number of matrix elements:                            7128


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4150
              Percentage non-zero blocks:                                  50.27
              Average number of blocks per CPU:                               65
              Maximum number of blocks per CPU:                               80
              Average number of matrix elements per CPU:                    5263
              Maximum number of matrix elements per CPU:                    6490

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384451375        0.0615548625
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564444415
  Total charge density g-space grids:           0.0564444415

     1 Broy./Diag. 0.10E+00    4.7     0.02411743     -6037.4842382222 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384448596        0.0615551404
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564447194
  Total charge density g-space grids:           0.0564447194

     2 Broy./Diag. 0.10E+00    6.8     0.00014519     -6037.4935961429 -9.36E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384429494        0.0615570506
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564466296
  Total charge density g-space grids:           0.0564466296

     3 Broy./Diag. 0.10E+00    7.7     0.00096270     -6037.4894619610  4.13E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384425331        0.0615574669
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564470458
  Total charge density g-space grids:           0.0564470458

     4 Broy./Diag. 0.10E+00    8.1     0.00027234     -6037.4875694900  1.89E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384420577        0.0615579423
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564475213
  Total charge density g-space grids:           0.0564475213

     5 Broy./Diag. 0.10E+00    8.7     0.00037888     -6037.4869591019  6.10E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384421553        0.0615578447
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564474237
  Total charge density g-space grids:           0.0564474237

     6 Broy./Diag. 0.10E+00    9.5     0.00013942     -6037.4876424761 -6.83E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384424141        0.0615575859
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471649
  Total charge density g-space grids:           0.0564471649

     7 Broy./Diag. 0.10E+00   10.4     0.00029044     -6037.4894603152 -1.82E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384424195        0.0615575805
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471594
  Total charge density g-space grids:           0.0564471594

     8 Broy./Diag. 0.10E+00   11.5     0.00002903     -6037.4905501699 -1.09E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384424230        0.0615575770
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471559
  Total charge density g-space grids:           0.0564471559

     9 Broy./Diag. 0.10E+00   12.8     0.00010339     -6037.4904945689  5.56E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384424151        0.0615575849
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471639
  Total charge density g-space grids:           0.0564471639

    10 Broy./Diag. 0.10E+00   14.1     0.00001770     -6037.4905933407 -9.88E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384424028        0.0615575972
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471762
  Total charge density g-space grids:           0.0564471762

    11 Broy./Diag. 0.10E+00   14.2     0.00002511     -6037.4905466123  4.67E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384423956        0.0615576044
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471834
  Total charge density g-space grids:           0.0564471834

    12 Broy./Diag. 0.10E+00   14.2     0.00001892     -6037.4905300128  1.66E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384423924        0.0615576076
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471866
  Total charge density g-space grids:           0.0564471866

    13 Broy./Diag. 0.10E+00   14.2     0.00001146     -6037.4904851489  4.49E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384423966        0.0615576034
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471824
  Total charge density g-space grids:           0.0564471824

    14 Broy./Diag. 0.10E+00   14.2     0.00000572     -6037.4904617193  2.34E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384424018        0.0615575982
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471772
  Total charge density g-space grids:           0.0564471772

    15 Broy./Diag. 0.10E+00   14.2     0.00000736     -6037.4904453778  1.63E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384424010        0.0615575990
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471779
  Total charge density g-space grids:           0.0564471779

    16 Broy./Diag. 0.10E+00   14.2     0.00000131     -6037.4904104541  3.49E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384423988        0.0615576012
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471801
  Total charge density g-space grids:           0.0564471801

    17 Broy./Diag. 0.10E+00   14.2     0.00000314     -6037.4903890655  2.14E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384423983        0.0615576017
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471807
  Total charge density g-space grids:           0.0564471807

    18 Broy./Diag. 0.10E+00   14.2     0.00000107     -6037.4903732955  1.58E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384423978        0.0615576022
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471812
  Total charge density g-space grids:           0.0564471812

    19 Broy./Diag. 0.10E+00   14.1     0.00000107     -6037.4903690669  4.23E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384423980        0.0615576020
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471810
  Total charge density g-space grids:           0.0564471810

    20 Broy./Diag. 0.10E+00   14.1     0.00000083     -6037.4903694364 -3.70E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384423982        0.0615576018
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471808
  Total charge density g-space grids:           0.0564471808

    21 Broy./Diag. 0.10E+00   14.2     0.00000052     -6037.4903709279 -1.49E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384423983        0.0615576017
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471807
  Total charge density g-space grids:           0.0564471807

    22 Broy./Diag. 0.10E+00   14.2     0.00000020     -6037.4903710401 -1.12E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384423984        0.0615576016
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471806
  Total charge density g-space grids:           0.0564471806

    23 Broy./Diag. 0.10E+00   14.2     0.00000035     -6037.4903713807 -3.41E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384423984        0.0615576016
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471806
  Total charge density g-space grids:           0.0564471806

    24 Broy./Diag. 0.10E+00   14.2     0.00000004     -6037.4903719384 -5.58E-07

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9384423984        0.0615576016
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471806
  Total charge density g-space grids:           0.0564471806

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3811.04302972024061
  Hartree energy:                                            3418.62522128371575
  Exchange-correlation energy:                               -901.51114866944397
  Electronic entropic energy:                                  -0.01672938713320
  Fermi energy:                                                 0.04122374487444

  Total energy:                                             -6037.49037193839558

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.012539                             -0.012539
       2     Na       1          8.987440                              0.012560
       3     Na       1          8.998229                              0.001771
       4     Na       1          8.981068                              0.018932
       5     Na       1          9.004061                             -0.004061
       6     Na       1          8.994326                              0.005674
       7     Na       1          9.000942                             -0.000942
       8     Na       1          8.969588                              0.030412
       9     Na       1          9.003939                             -0.003939
      10     Na       1          9.002049                             -0.002049
      11     Na       1          8.995003                              0.004997
      12     Na       1          9.011892                             -0.011892
      13     Na       1          9.001104                             -0.001104
      14     Na       1          8.995920                              0.004080
      15     Na       1          8.992324                              0.007676
      16     Na       1          8.981368                              0.018632
      17     Na       1          9.007120                             -0.007120
      18     Na       1          8.985788                              0.014212
      19     Na       1          9.025173                             -0.025173
      20     Na       1          9.007927                             -0.007927
      21     Na       1          8.992309                              0.007691
      22     Na       1          9.011607                             -0.011607
      23     Na       1          8.972964                              0.027036
      24     Na       1          8.969464                              0.030536
      25     Na       1          9.006299                             -0.006299
      26     Na       1          8.983756                              0.016244
      27     Na       1          9.026653                             -0.026653
      28     Na       1          8.996912                              0.003088
      29     Na       1          9.003536                             -0.003536
      30     Na       1          8.984194                              0.015806
      31     Na       1          9.004467                             -0.004467
      32     Na       1          9.000751                             -0.000751
      33     Na       1          8.988038                              0.011962
      34     Na       1          9.009050                             -0.009050
      35     Na       1          9.012834                             -0.012834
      36     Na       1          9.012449                             -0.012449
      37     Na       1          9.021118                             -0.021118
      38     Na       1          9.004714                             -0.004714
      39     Na       1          8.992331                              0.007669
      40     Na       1          9.001998                             -0.001998
      41     Na       1          9.024401                             -0.024401
      42     Na       1          8.999705                              0.000295
      43     Na       1          9.021012                             -0.021012
      44     Na       1          8.993434                              0.006566
      45     Na       1          9.002154                             -0.002154
      46     Na       1          8.992008                              0.007992
      47     Na       1          9.009181                             -0.009181
      48     Na       1          8.980948                              0.019052
      49     Na       1          8.995805                              0.004195
      50     Na       1          9.016276                             -0.016276
      51     Na       1          9.001064                             -0.001064
      52     Na       1          8.998609                              0.001391
      53     Na       1          8.980743                              0.019257
      54     Na       1          9.018575                             -0.018575
      55     Na       1          9.014869                             -0.014869
      56     Na       1          9.011374                             -0.011374
      57     Na       1          9.001010                             -0.001010
      58     Na       1          8.986309                              0.013691
      59     Na       1          9.003644                             -0.003644
      60     Na       1          9.004633                             -0.004633
      61     Na       1          8.980150                              0.019850
      62     Na       1          9.025148                             -0.025148
      63     Na       1          8.987117                              0.012883
      64     Na       1          9.028420                             -0.028420
      65     Na       1          8.982129                              0.017871
      66     Na       1          8.991398                              0.008602
      67     Na       1          8.971465                              0.028535
      68     Na       1          8.972823                              0.027177
      69     Na       1          8.994981                              0.005019
      70     Na       1          9.003152                             -0.003152
      71     Na       1          8.961948                              0.038052
      72     Na       1          9.041759                             -0.041759
      73     Na       1          8.999292                              0.000708
      74     Na       1          8.996227                              0.003773
      75     Na       1          9.013003                             -0.013003
      76     Na       1          8.984416                              0.015584
      77     Na       1          9.008010                             -0.008010
      78     Na       1          8.994470                              0.005530
      79     Na       1          8.999473                              0.000527
      80     Na       1          9.010373                             -0.010373
      81     Na       1          9.004420                             -0.004420
      82     Na       1          8.990887                              0.009113
      83     Na       1          9.000888                             -0.000888
      84     Na       1          9.006756                             -0.006756
      85     Na       1          9.009376                             -0.009376
      86     Na       1          8.993102                              0.006898
      87     Na       1          9.002853                             -0.002853
      88     Na       1          9.015851                             -0.015851
      89     Na       1          8.988907                              0.011093
      90     Na       1          8.994111                              0.005889
      91     Na       1          8.998040                              0.001960
      92     Na       1          9.009071                             -0.009071
      93     Na       1          8.987099                              0.012901
      94     Na       1          8.991014                              0.008986
      95     Na       1          8.973611                              0.026389
      96     Na       1          9.025611                             -0.025611
      97     Na       1          8.972546                              0.027454
      98     Na       1          9.010374                             -0.010374
      99     Na       1          9.018638                             -0.018638
     100     Na       1          9.016639                             -0.016639
     101     Na       1          9.011349                             -0.011349
     102     Na       1          8.981266                              0.018734
     103     Na       1          8.985793                              0.014207
     104     Na       1          9.026543                             -0.026543
     105     Na       1          8.974446                              0.025554
     106     Na       1          9.000943                             -0.000943
     107     Na       1          9.004768                             -0.004768
     108     Na       1          8.982377                              0.017623
     109     Na       1          9.020600                             -0.020600
     110     Na       1          9.014702                             -0.014702
     111     Na       1          8.993683                              0.006317
     112     Na       1          9.020355                             -0.020355
     113     Na       1          8.991748                              0.008252
     114     Na       1          8.988113                              0.011887
     115     Na       1          8.992268                              0.007732
     116     Na       1          8.976794                              0.023206
     117     Na       1          9.029286                             -0.029286
     118     Na       1          8.992430                              0.007570
     119     Na       1          8.994952                              0.005048
     120     Na       1          8.997292                              0.002708
     121     Na       1          9.001601                             -0.001601
     122     Na       1          9.004654                             -0.004654
     123     Na       1          9.017623                             -0.017623
     124     Na       1          9.005308                             -0.005308
     125     Na       1          9.020884                             -0.020884
     126     Na       1          8.998668                              0.001332
     127     Na       1          8.991055                              0.008945
     128     Na       1          9.015954                             -0.015954
 # Total charge                           1152.000000                  0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.009                        -0.009
      2       Na     1       9.000          9.001                        -0.001
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          8.999                         0.001
      5       Na     1       9.000          9.009                        -0.009
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.012                        -0.012
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.000                         0.000
     13       Na     1       9.000          9.003                        -0.003
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.002                        -0.002
     17       Na     1       9.000          9.012                        -0.012
     18       Na     1       9.000          9.000                        -0.000
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.013                        -0.013
     24       Na     1       9.000          8.999                         0.001
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.000                        -0.000
     27       Na     1       9.000          9.007                        -0.007
     28       Na     1       9.000          9.009                        -0.009
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.008                        -0.008
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.009                        -0.009
     35       Na     1       9.000          9.009                        -0.009
     36       Na     1       9.000          9.004                        -0.004
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          8.999                         0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.005                        -0.005
     42       Na     1       9.000          9.001                        -0.001
     43       Na     1       9.000          9.000                         0.000
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.006                        -0.006
     46       Na     1       9.000          9.003                        -0.003
     47       Na     1       9.000          9.001                        -0.001
     48       Na     1       9.000          8.998                         0.002
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                        -0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.003                        -0.003
     54       Na     1       9.000          9.008                        -0.008
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.000                         0.000
     57       Na     1       9.000          8.991                         0.009
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.001                        -0.001
     61       Na     1       9.000          9.003                        -0.003
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          9.000                         0.000
     64       Na     1       9.000          9.007                        -0.007
     65       Na     1       9.000          9.010                        -0.010
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.011                        -0.011
     70       Na     1       9.000          9.005                        -0.005
     71       Na     1       9.000          8.999                         0.001
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          8.997                         0.003
     74       Na     1       9.000          9.005                        -0.005
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.000                        -0.000
     81       Na     1       9.000          9.012                        -0.012
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.011                        -0.011
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.006                        -0.006
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.008                        -0.008
     89       Na     1       9.000          9.008                        -0.008
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.009                        -0.009
     97       Na     1       9.000          8.995                         0.005
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.008                        -0.008
    102       Na     1       9.000          8.998                         0.002
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          8.999                         0.001
    106       Na     1       9.000          9.011                        -0.011
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          8.998                         0.002
    109       Na     1       9.000          9.010                        -0.010
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.997                         0.003
    112       Na     1       9.000          9.000                        -0.000
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          8.996                         0.004
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.999                         0.001
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                        -0.000
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.004                        -0.004
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          8.995                         0.005
    128       Na     1       9.000          9.007                        -0.007

  Total Charge                                                           -0.471
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9384423983        0.0615576017
  Core density on regular grids:             1151.9948895790       -0.0051104210
  Total charge density on r-space grids:        0.0564471807
  Total charge density g-space grids:           0.0564471807


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.490372369931720


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00396780    -0.00120249    -0.00297435
      2      1      Na         -0.00153574    -0.00086925     0.00152930
      3      1      Na         -0.00133410     0.00269333    -0.00004701
      4      1      Na         -0.00786950     0.00145905    -0.00715313
      5      1      Na         -0.00128098    -0.00545552     0.00250022
      6      1      Na         -0.00259516     0.00374568     0.00010551
      7      1      Na         -0.00522418    -0.00676936     0.00077966
      8      1      Na          0.00292561     0.00504401    -0.00473584
      9      1      Na          0.00527839    -0.00188081    -0.00191304
     10      1      Na          0.00723939     0.00346396     0.00415625
     11      1      Na         -0.00118618     0.00280541     0.00321583
     12      1      Na          0.00543118     0.00624104     0.00229983
     13      1      Na         -0.00413093     0.00055400     0.00541497
     14      1      Na          0.00466234     0.00462857    -0.00072580
     15      1      Na          0.00555031    -0.00237585     0.00591754
     16      1      Na         -0.00583516    -0.00301685    -0.00744208
     17      1      Na          0.00400609     0.00040622    -0.00428795
     18      1      Na         -0.00090308     0.00018616     0.00161591
     19      1      Na         -0.00211850    -0.00449692     0.00589950
     20      1      Na          0.00398777     0.00085341    -0.00128704
     21      1      Na         -0.00229470    -0.00284785     0.00331329
     22      1      Na         -0.00568003     0.00666242    -0.00229923
     23      1      Na         -0.00288829    -0.00381446     0.00068454
     24      1      Na          0.00328658     0.00393873     0.00453226
     25      1      Na          0.00279325     0.00101054     0.00264293
     26      1      Na         -0.00310074    -0.00330752     0.00053427
     27      1      Na         -0.00101876     0.00188788    -0.00086136
     28      1      Na          0.00249239     0.00545012    -0.00398767
     29      1      Na         -0.00284067    -0.00287068    -0.00491251
     30      1      Na         -0.00232009    -0.00465441    -0.00300866
     31      1      Na          0.00487731     0.00057079    -0.00036715
     32      1      Na          0.00632157    -0.00467882    -0.00178457
     33      1      Na          0.00336828    -0.00627032     0.00261041
     34      1      Na          0.00288297     0.00050735     0.00560947
     35      1      Na         -0.00286267    -0.00492622     0.00334352
     36      1      Na         -0.00334493     0.00266964     0.00546268
     37      1      Na         -0.00149043    -0.00021909    -0.00075340
     38      1      Na          0.00058380    -0.00265933    -0.00094709
     39      1      Na         -0.00449440    -0.00268619    -0.00422376
     40      1      Na          0.00222159    -0.00345562    -0.00550384
     41      1      Na         -0.00551455    -0.00558842     0.00443226
     42      1      Na         -0.00032458     0.00218339     0.00151518
     43      1      Na          0.00202859     0.00031195    -0.00113904
     44      1      Na          0.00313505     0.00231878    -0.00318443
     45      1      Na         -0.00397677    -0.00449919    -0.00311681
     46      1      Na         -0.00422119     0.00070831     0.00061765
     47      1      Na         -0.00371078     0.00371629     0.00605668
     48      1      Na         -0.00157850    -0.00399369    -0.00451647
     49      1      Na          0.00570627     0.00656757    -0.00186176
     50      1      Na         -0.00446010     0.00004952     0.00393500
     51      1      Na         -0.00309231    -0.00339919    -0.00388680
     52      1      Na         -0.00537109     0.00146833    -0.00720195
     53      1      Na         -0.00168004     0.00150232    -0.00177302
     54      1      Na         -0.00502402     0.00645902    -0.00611672
     55      1      Na          0.00383362     0.00509312    -0.00396066
     56      1      Na         -0.00329659    -0.00001603     0.00197385
     57      1      Na          0.00165922    -0.00157246     0.00199510
     58      1      Na         -0.00109072    -0.00193625    -0.00046638
     59      1      Na          0.00327755    -0.00283100    -0.00029834
     60      1      Na          0.00315662    -0.00135059    -0.00137355
     61      1      Na          0.00084992    -0.00597823    -0.00452046
     62      1      Na         -0.00076181     0.00178241    -0.00405320
     63      1      Na         -0.00503452    -0.00556075    -0.00338039
     64      1      Na         -0.00267154     0.00513101     0.00296872
     65      1      Na          0.00135701    -0.00019441    -0.00023802
     66      1      Na         -0.00419323    -0.00235852     0.00118640
     67      1      Na         -0.00527976     0.00297158     0.00236929
     68      1      Na          0.00358505    -0.00579808     0.00311959
     69      1      Na         -0.00045902     0.00317863    -0.00564495
     70      1      Na         -0.00136453    -0.00661925     0.00351128
     71      1      Na         -0.00545529    -0.00142117    -0.00242076
     72      1      Na         -0.00280685     0.00013971     0.00026308
     73      1      Na         -0.00261534    -0.00221857    -0.00397792
     74      1      Na          0.00343840    -0.00137817    -0.00185855
     75      1      Na         -0.00156819     0.00126115     0.00049877
     76      1      Na         -0.00381193     0.00042010    -0.00184617
     77      1      Na          0.00007930     0.00200372    -0.00162133
     78      1      Na          0.00206899    -0.00447562     0.00233061
     79      1      Na          0.00223309    -0.00297618    -0.00316297
     80      1      Na         -0.00547873     0.00352418     0.00023510
     81      1      Na          0.00063660     0.00084986    -0.00427145
     82      1      Na          0.00390213     0.00145654     0.00236650
     83      1      Na          0.00316468    -0.00211914    -0.00409020
     84      1      Na          0.00191288    -0.00598949     0.00199072
     85      1      Na          0.00194471    -0.00220130     0.00218797
     86      1      Na         -0.00131469    -0.00112653    -0.00081606
     87      1      Na         -0.00302324     0.00424759    -0.00321444
     88      1      Na          0.00268114    -0.00387814    -0.00366383
     89      1      Na          0.00211521    -0.00422480     0.00316875
     90      1      Na         -0.00398136    -0.00213369    -0.00279531
     91      1      Na          0.00411556    -0.00400543     0.00351182
     92      1      Na          0.00012639     0.00483388    -0.00436894
     93      1      Na         -0.00224131    -0.00452658     0.00452838
     94      1      Na         -0.00304362    -0.00342959     0.00157757
     95      1      Na          0.00261137     0.00397717     0.00072361
     96      1      Na          0.00216919     0.00441985     0.00371458
     97      1      Na          0.00218396    -0.00217460     0.00370000
     98      1      Na          0.00165301    -0.00503586    -0.00083197
     99      1      Na         -0.00271095    -0.00330886    -0.00375272
    100      1      Na         -0.00324811    -0.00150259     0.00498444
    101      1      Na          0.00502063    -0.00294062    -0.00032447
    102      1      Na         -0.00311130    -0.00372205    -0.00227649
    103      1      Na          0.00370026     0.00424842    -0.00286501
    104      1      Na          0.00201670    -0.00057055    -0.00343367
    105      1      Na         -0.00334091    -0.00119512    -0.00419936
    106      1      Na         -0.00193396    -0.00046679    -0.00134225
    107      1      Na         -0.00101794     0.00565813     0.00021581
    108      1      Na         -0.00404985    -0.00306004    -0.00583295
    109      1      Na         -0.00117818     0.00588966     0.00335017
    110      1      Na          0.00350360    -0.00046508    -0.00453500
    111      1      Na         -0.00304195    -0.00097855    -0.00136282
    112      1      Na         -0.00047343     0.00119144    -0.00633209
    113      1      Na          0.00456224     0.00249104     0.00543124
    114      1      Na          0.00171300     0.00412482    -0.00052909
    115      1      Na          0.00005900    -0.00453949    -0.00224710
    116      1      Na          0.00256415    -0.00215183     0.00181816
    117      1      Na         -0.00374286     0.00058490    -0.00346459
    118      1      Na          0.00539204     0.00216575     0.00482572
    119      1      Na         -0.00332272    -0.00402514    -0.00227755
    120      1      Na         -0.00013443    -0.00204825    -0.00673751
    121      1      Na          0.00133080    -0.00031761    -0.00291127
    122      1      Na         -0.00259252     0.00006617     0.00048158
    123      1      Na          0.00505605    -0.00057671     0.00609770
    124      1      Na          0.00033072    -0.00170054     0.00335183
    125      1      Na         -0.00290444     0.00353380     0.00363372
    126      1      Na         -0.00640263    -0.00076211    -0.00579042
    127      1      Na         -0.00009624    -0.00029528     0.00415209
    128      1      Na         -0.00102457     0.00449748    -0.00548299
 SUM OF ATOMIC FORCES          -0.04430670    -0.04828977    -0.05559687     0.08594183

 Centre of mass motion (COM):                            x =        0.0000074174
                                                         y =        0.0000056286
                                                         z =        0.0000028015

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               69
 TIME [fs]                    =                                        34.500000
 CONSERVED QUANTITY [hartree] =                              -0.603728073194E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.46               280.51
 ENERGY DRIFT PER ATOM [K]    =          0.199623692373E+03   0.408287933456E+02
 POTENTIAL ENERGY[hartree]    =         -0.603749037237E+04  -0.603755896493E+04
 KINETIC ENERGY [hartree]     =          0.190518971334E+00   0.203585113044E+00
 TEMPERATURE [K]              =                     315.806              337.465
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4348
              Total number of matrix elements:                            352188
              Average number of particle pairs:                               68
              Maximum number of particle pairs:                               88
              Average number of matrix element:                             5503
              Maximum number of matrix elements:                            7128


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4156
              Percentage non-zero blocks:                                  50.34
              Average number of blocks per CPU:                               65
              Maximum number of blocks per CPU:                               80
              Average number of matrix elements per CPU:                    5270
              Maximum number of matrix elements per CPU:                    6490

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382885437        0.0617114563
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0565978821
  Total charge density g-space grids:           0.0565978821

     1 Broy./Diag. 0.10E+00    4.7     0.02458902     -6037.4807851931 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382882407        0.0617117593
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0565981852
  Total charge density g-space grids:           0.0565981852

     2 Broy./Diag. 0.10E+00    6.8     0.00023539     -6037.4511183411  2.97E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382865509        0.0617134491
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0565998750
  Total charge density g-space grids:           0.0565998750

     3 Broy./Diag. 0.10E+00    7.7     0.00120408     -6037.4649478210 -1.38E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382858528        0.0617141472
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566005730
  Total charge density g-space grids:           0.0566005730

     4 Broy./Diag. 0.10E+00    8.1     0.00040685     -6037.4759081830 -1.10E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382852151        0.0617147849
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566012108
  Total charge density g-space grids:           0.0566012108

     5 Broy./Diag. 0.10E+00    8.7     0.00042500     -6037.4837489901 -7.84E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382853513        0.0617146487
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566010745
  Total charge density g-space grids:           0.0566010745

     6 Broy./Diag. 0.10E+00    9.5     0.00014497     -6037.4857341062 -1.99E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382857364        0.0617142636
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566006895
  Total charge density g-space grids:           0.0566006895

     7 Broy./Diag. 0.10E+00   10.4     0.00035167     -6037.4843208540  1.41E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382857323        0.0617142677
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566006935
  Total charge density g-space grids:           0.0566006935

     8 Broy./Diag. 0.10E+00   11.5     0.00004865     -6037.4849601533 -6.39E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856965        0.0617143035
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007293
  Total charge density g-space grids:           0.0566007293

     9 Broy./Diag. 0.10E+00   12.8     0.00013496     -6037.4855762722 -6.16E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856762        0.0617143238
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007496
  Total charge density g-space grids:           0.0566007496

    10 Broy./Diag. 0.10E+00   14.2     0.00003170     -6037.4859979674 -4.22E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856592        0.0617143408
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007667
  Total charge density g-space grids:           0.0566007667

    11 Broy./Diag. 0.10E+00   14.2     0.00002841     -6037.4861519384 -1.54E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856579        0.0617143421
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007680
  Total charge density g-space grids:           0.0566007680

    12 Broy./Diag. 0.10E+00   14.2     0.00001816     -6037.4860990092  5.29E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856582        0.0617143418
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007676
  Total charge density g-space grids:           0.0566007676

    13 Broy./Diag. 0.10E+00   14.2     0.00001122     -6037.4859650243  1.34E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856620        0.0617143380
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007638
  Total charge density g-space grids:           0.0566007638

    14 Broy./Diag. 0.10E+00   14.2     0.00000759     -6037.4858881397  7.69E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856666        0.0617143334
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007592
  Total charge density g-space grids:           0.0566007592

    15 Broy./Diag. 0.10E+00   14.2     0.00000987     -6037.4858310261  5.71E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856656        0.0617143344
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007602
  Total charge density g-space grids:           0.0566007602

    16 Broy./Diag. 0.10E+00   14.2     0.00000188     -6037.4857963553  3.47E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856630        0.0617143370
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007628
  Total charge density g-space grids:           0.0566007628

    17 Broy./Diag. 0.10E+00   14.2     0.00000433     -6037.4858103346 -1.40E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856621        0.0617143379
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007637
  Total charge density g-space grids:           0.0566007637

    18 Broy./Diag. 0.10E+00   14.2     0.00000138     -6037.4858121835 -1.85E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856617        0.0617143383
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007642
  Total charge density g-space grids:           0.0566007642

    19 Broy./Diag. 0.10E+00   14.1     0.00000092     -6037.4858125552 -3.72E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856623        0.0617143377
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007636
  Total charge density g-space grids:           0.0566007636

    20 Broy./Diag. 0.10E+00   14.1     0.00000089     -6037.4858062986  6.26E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856626        0.0617143374
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007632
  Total charge density g-space grids:           0.0566007632

    21 Broy./Diag. 0.10E+00   14.2     0.00000049     -6037.4858011596  5.14E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856626        0.0617143374
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007632
  Total charge density g-space grids:           0.0566007632

    22 Broy./Diag. 0.10E+00   14.2     0.00000029     -6037.4858013165 -1.57E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856626        0.0617143374
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007632
  Total charge density g-space grids:           0.0566007632

    23 Broy./Diag. 0.10E+00   14.2     0.00000043     -6037.4858040848 -2.77E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856626        0.0617143374
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007633
  Total charge density g-space grids:           0.0566007633

    24 Broy./Diag. 0.10E+00   14.2     0.00000004     -6037.4858052063 -1.12E-06

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9382856626        0.0617143374
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007633
  Total charge density g-space grids:           0.0566007633

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3811.05384114619483
  Hartree energy:                                            3418.62082636800915
  Exchange-correlation energy:                               -901.51306468998439
  Electronic entropic energy:                                  -0.01666314425260
  Fermi energy:                                                 0.04120877763812

  Total energy:                                             -6037.48580520627456

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.014760                             -0.014760
       2     Na       1          8.976075                              0.023925
       3     Na       1          8.998547                              0.001453
       4     Na       1          8.983204                              0.016796
       5     Na       1          9.003988                             -0.003988
       6     Na       1          8.989123                              0.010877
       7     Na       1          9.001382                             -0.001382
       8     Na       1          8.967190                              0.032810
       9     Na       1          9.004863                             -0.004863
      10     Na       1          8.999873                              0.000127
      11     Na       1          8.995316                              0.004684
      12     Na       1          9.012048                             -0.012048
      13     Na       1          9.001325                             -0.001325
      14     Na       1          8.995634                              0.004366
      15     Na       1          8.994907                              0.005093
      16     Na       1          8.981036                              0.018964
      17     Na       1          9.007376                             -0.007376
      18     Na       1          8.985888                              0.014112
      19     Na       1          9.024649                             -0.024649
      20     Na       1          9.008416                             -0.008416
      21     Na       1          8.992293                              0.007707
      22     Na       1          9.010970                             -0.010970
      23     Na       1          8.972218                              0.027782
      24     Na       1          8.969439                              0.030561
      25     Na       1          9.006370                             -0.006370
      26     Na       1          8.983889                              0.016111
      27     Na       1          9.026168                             -0.026168
      28     Na       1          8.996717                              0.003283
      29     Na       1          9.003770                             -0.003770
      30     Na       1          8.983824                              0.016176
      31     Na       1          9.005070                             -0.005070
      32     Na       1          8.999798                              0.000202
      33     Na       1          8.989620                              0.010380
      34     Na       1          9.000063                             -0.000063
      35     Na       1          9.013773                             -0.013773
      36     Na       1          9.012526                             -0.012526
      37     Na       1          9.020670                             -0.020670
      38     Na       1          9.001181                             -0.001181
      39     Na       1          8.997649                              0.002351
      40     Na       1          9.001250                             -0.001250
      41     Na       1          9.030576                             -0.030576
      42     Na       1          8.988774                              0.011226
      43     Na       1          9.027672                             -0.027672
      44     Na       1          8.994508                              0.005492
      45     Na       1          9.003435                             -0.003435
      46     Na       1          8.991550                              0.008450
      47     Na       1          9.013880                             -0.013880
      48     Na       1          8.985105                              0.014895
      49     Na       1          8.993403                              0.006597
      50     Na       1          9.016134                             -0.016134
      51     Na       1          9.002422                             -0.002422
      52     Na       1          8.998838                              0.001162
      53     Na       1          8.977455                              0.022545
      54     Na       1          9.022160                             -0.022160
      55     Na       1          9.015520                             -0.015520
      56     Na       1          9.011963                             -0.011963
      57     Na       1          9.001406                             -0.001406
      58     Na       1          8.986922                              0.013078
      59     Na       1          9.003364                             -0.003364
      60     Na       1          9.003882                             -0.003882
      61     Na       1          8.979567                              0.020433
      62     Na       1          9.027501                             -0.027501
      63     Na       1          8.990767                              0.009233
      64     Na       1          9.022429                             -0.022429
      65     Na       1          8.983625                              0.016375
      66     Na       1          8.991014                              0.008986
      67     Na       1          8.971330                              0.028670
      68     Na       1          8.972537                              0.027463
      69     Na       1          8.995157                              0.004843
      70     Na       1          9.004405                             -0.004405
      71     Na       1          8.962609                              0.037391
      72     Na       1          9.041374                             -0.041374
      73     Na       1          9.005714                             -0.005714
      74     Na       1          8.999628                              0.000372
      75     Na       1          9.013405                             -0.013405
      76     Na       1          8.985281                              0.014719
      77     Na       1          9.008590                             -0.008590
      78     Na       1          8.995026                              0.004974
      79     Na       1          8.998324                              0.001676
      80     Na       1          9.009666                             -0.009666
      81     Na       1          9.005701                             -0.005701
      82     Na       1          8.989605                              0.010395
      83     Na       1          9.001364                             -0.001364
      84     Na       1          9.007138                             -0.007138
      85     Na       1          9.009061                             -0.009061
      86     Na       1          8.993221                              0.006779
      87     Na       1          9.002531                             -0.002531
      88     Na       1          9.015908                             -0.015908
      89     Na       1          8.989193                              0.010807
      90     Na       1          8.993722                              0.006278
      91     Na       1          8.997896                              0.002104
      92     Na       1          9.009340                             -0.009340
      93     Na       1          8.987005                              0.012995
      94     Na       1          8.990823                              0.009177
      95     Na       1          8.971129                              0.028871
      96     Na       1          9.026411                             -0.026411
      97     Na       1          8.973089                              0.026911
      98     Na       1          9.010310                             -0.010310
      99     Na       1          9.018952                             -0.018952
     100     Na       1          9.016585                             -0.016585
     101     Na       1          9.011264                             -0.011264
     102     Na       1          8.985099                              0.014901
     103     Na       1          8.985511                              0.014489
     104     Na       1          9.026761                             -0.026761
     105     Na       1          8.975220                              0.024780
     106     Na       1          9.001683                             -0.001683
     107     Na       1          9.005467                             -0.005467
     108     Na       1          8.982308                              0.017692
     109     Na       1          9.015413                             -0.015413
     110     Na       1          9.013994                             -0.013994
     111     Na       1          8.994163                              0.005837
     112     Na       1          9.020402                             -0.020402
     113     Na       1          8.988443                              0.011557
     114     Na       1          8.990493                              0.009507
     115     Na       1          8.988558                              0.011442
     116     Na       1          8.977364                              0.022636
     117     Na       1          9.029748                             -0.029748
     118     Na       1          8.991982                              0.008018
     119     Na       1          8.994963                              0.005037
     120     Na       1          8.997570                              0.002430
     121     Na       1          9.005916                             -0.005916
     122     Na       1          9.004348                             -0.004348
     123     Na       1          9.017738                             -0.017738
     124     Na       1          9.005901                             -0.005901
     125     Na       1          9.020258                             -0.020258
     126     Na       1          8.998426                              0.001574
     127     Na       1          8.990686                              0.009314
     128     Na       1          9.011557                             -0.011557
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.009                        -0.009
      2       Na     1       9.000          9.001                        -0.001
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          8.999                         0.001
      5       Na     1       9.000          9.009                        -0.009
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.012                        -0.012
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.007                        -0.007
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.000                         0.000
     13       Na     1       9.000          9.004                        -0.004
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.002                        -0.002
     17       Na     1       9.000          9.012                        -0.012
     18       Na     1       9.000          9.000                        -0.000
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.013                        -0.013
     24       Na     1       9.000          8.999                         0.001
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.000                        -0.000
     27       Na     1       9.000          9.007                        -0.007
     28       Na     1       9.000          9.009                        -0.009
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.008                        -0.008
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.009                        -0.009
     35       Na     1       9.000          9.009                        -0.009
     36       Na     1       9.000          9.004                        -0.004
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          8.998                         0.002
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.006                        -0.006
     42       Na     1       9.000          9.001                        -0.001
     43       Na     1       9.000          9.000                         0.000
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.006                        -0.006
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.001                        -0.001
     48       Na     1       9.000          8.998                         0.002
     49       Na     1       9.000          9.006                        -0.006
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                         0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.002                        -0.002
     54       Na     1       9.000          9.008                        -0.008
     55       Na     1       9.000          9.004                        -0.004
     56       Na     1       9.000          9.000                         0.000
     57       Na     1       9.000          8.991                         0.009
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.001                        -0.001
     61       Na     1       9.000          9.004                        -0.004
     62       Na     1       9.000          8.997                         0.003
     63       Na     1       9.000          8.999                         0.001
     64       Na     1       9.000          9.006                        -0.006
     65       Na     1       9.000          9.010                        -0.010
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.012                        -0.012
     70       Na     1       9.000          9.005                        -0.005
     71       Na     1       9.000          8.999                         0.001
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          8.997                         0.003
     74       Na     1       9.000          9.005                        -0.005
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.003                        -0.003
     77       Na     1       9.000          9.006                        -0.006
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.000                        -0.000
     81       Na     1       9.000          9.012                        -0.012
     82       Na     1       9.000          9.004                        -0.004
     83       Na     1       9.000          9.011                        -0.011
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.006                        -0.006
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.008                        -0.008
     89       Na     1       9.000          9.009                        -0.009
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.010                        -0.010
     97       Na     1       9.000          8.995                         0.005
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.008                        -0.008
    102       Na     1       9.000          8.998                         0.002
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          8.999                         0.001
    106       Na     1       9.000          9.011                        -0.011
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          8.998                         0.002
    109       Na     1       9.000          9.009                        -0.009
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.997                         0.003
    112       Na     1       9.000          9.000                        -0.000
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          8.996                         0.004
    116       Na     1       9.000          9.005                        -0.005
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.998                         0.002
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                        -0.000
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.004                        -0.004
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          8.995                         0.005
    128       Na     1       9.000          9.007                        -0.007

  Total Charge                                                           -0.471
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9382856625        0.0617143375
  Core density on regular grids:             1151.9948864258       -0.0051135742
  Total charge density on r-space grids:        0.0566007633
  Total charge density g-space grids:           0.0566007633


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.485804958510926


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00450321    -0.00071858    -0.00290855
      2      1      Na         -0.00213169    -0.00100230     0.00071791
      3      1      Na         -0.00119840     0.00295750     0.00029242
      4      1      Na         -0.00865562     0.00201588    -0.00757716
      5      1      Na         -0.00196707    -0.00516523     0.00230434
      6      1      Na         -0.00318251     0.00437199    -0.00064806
      7      1      Na         -0.00530685    -0.00648888     0.00028820
      8      1      Na          0.00374645     0.00533745    -0.00406375
      9      1      Na          0.00574493    -0.00233239    -0.00162345
     10      1      Na          0.00728974     0.00253109     0.00452684
     11      1      Na         -0.00096268     0.00222618     0.00334422
     12      1      Na          0.00500858    -0.00420116     0.00182835
     13      1      Na          0.00585369     0.00032874     0.00576718
     14      1      Na          0.00499811     0.00481013    -0.00107224
     15      1      Na          0.00556393    -0.00292575     0.00571904
     16      1      Na         -0.00656922    -0.00340935    -0.00757717
     17      1      Na          0.00407719     0.00096725     0.00547913
     18      1      Na         -0.00068892    -0.00002457     0.00152148
     19      1      Na         -0.00240478    -0.00469714     0.00605191
     20      1      Na         -0.00519133     0.00044075    -0.00152476
     21      1      Na         -0.00253720    -0.00296242     0.00255775
     22      1      Na         -0.00517715     0.00643215    -0.00204576
     23      1      Na         -0.00349762    -0.00398817     0.00095366
     24      1      Na          0.00451219     0.00411574     0.00458717
     25      1      Na          0.00322024     0.00066325     0.00289451
     26      1      Na         -0.00360324    -0.00360595     0.00012069
     27      1      Na         -0.00016464     0.00241781    -0.00107571
     28      1      Na          0.00230566     0.00528161    -0.00408479
     29      1      Na         -0.00219442    -0.00300029    -0.00516060
     30      1      Na         -0.00179713     0.00483884    -0.00280382
     31      1      Na          0.00492465     0.00011820    -0.00072943
     32      1      Na          0.00671681    -0.00501426    -0.00219989
     33      1      Na          0.00249657    -0.00660274     0.00207114
     34      1      Na          0.00215514     0.00034206     0.00606942
     35      1      Na         -0.00371795    -0.00536143     0.00364880
     36      1      Na         -0.00283158     0.00300155     0.00530025
     37      1      Na         -0.00086281    -0.00059280    -0.00061983
     38      1      Na          0.00107370    -0.00371306    -0.00165348
     39      1      Na         -0.00450619    -0.00252044    -0.00417299
     40      1      Na          0.00273331    -0.00374535    -0.00552888
     41      1      Na         -0.00575314    -0.00577639     0.00502336
     42      1      Na          0.00022235     0.00295004     0.00181711
     43      1      Na          0.00117009     0.00055233    -0.00098716
     44      1      Na          0.00297476     0.00261252    -0.00334994
     45      1      Na         -0.00323202    -0.00378183    -0.00317026
     46      1      Na         -0.00412469     0.00104248     0.00095355
     47      1      Na         -0.00417519     0.00375969     0.00685887
     48      1      Na         -0.00161524    -0.00470483    -0.00474106
     49      1      Na          0.00622107     0.00722441    -0.00126203
     50      1      Na         -0.00468524     0.00020435     0.00380997
     51      1      Na         -0.00334703    -0.00355782    -0.00407771
     52      1      Na         -0.00588237     0.00183110    -0.00770958
     53      1      Na         -0.00203481     0.00038550    -0.00260469
     54      1      Na         -0.00495511     0.00639234    -0.00604205
     55      1      Na          0.00445691     0.00525485    -0.00339432
     56      1      Na         -0.00299096     0.00032968     0.00216372
     57      1      Na          0.00125266    -0.00166506     0.00223158
     58      1      Na         -0.00173296    -0.00182185     0.00011487
     59      1      Na          0.00309926    -0.00298343    -0.00084318
     60      1      Na          0.00302010    -0.00117993    -0.00114698
     61      1      Na          0.00108615    -0.00617695     0.00515534
     62      1      Na         -0.00107679     0.00224339    -0.00436879
     63      1      Na         -0.00506174    -0.00568691    -0.00331363
     64      1      Na         -0.00295744     0.00574843     0.00321607
     65      1      Na          0.00173678    -0.00051708     0.00027032
     66      1      Na         -0.00417098    -0.00200894     0.00068039
     67      1      Na         -0.00490156     0.00260384     0.00181585
     68      1      Na          0.00306516    -0.00603519     0.00248605
     69      1      Na         -0.00070351     0.00295792    -0.00573082
     70      1      Na         -0.00173537    -0.00669860     0.00430691
     71      1      Na         -0.00573870    -0.00182480    -0.00320182
     72      1      Na         -0.00295600     0.00056551     0.00048494
     73      1      Na         -0.00279691    -0.00147839    -0.00448952
     74      1      Na          0.00354549    -0.00197714    -0.00127330
     75      1      Na         -0.00121505     0.00154737     0.00085434
     76      1      Na         -0.00357799     0.00110172    -0.00165188
     77      1      Na          0.00037972     0.00251132    -0.00218718
     78      1      Na          0.00242993    -0.00464947     0.00285948
     79      1      Na          0.00211360    -0.00271706    -0.00263289
     80      1      Na         -0.00551384     0.00270964     0.00034893
     81      1      Na          0.00076112     0.00056118    -0.00483435
     82      1      Na          0.00457649     0.00129586     0.00281487
     83      1      Na          0.00328497    -0.00156238    -0.00428619
     84      1      Na          0.00230149    -0.00646692     0.00166896
     85      1      Na          0.00230249    -0.00205129     0.00242382
     86      1      Na         -0.00104265    -0.00136043    -0.00113943
     87      1      Na         -0.00311047     0.00363174    -0.00333555
     88      1      Na          0.00240683    -0.00358503    -0.00380590
     89      1      Na          0.00154194    -0.00456231     0.00352787
     90      1      Na         -0.00377427    -0.00240291    -0.00259034
     91      1      Na          0.00438218    -0.00415020     0.00388873
     92      1      Na         -0.00001176     0.00467080    -0.00445330
     93      1      Na         -0.00209276    -0.00473983     0.00516555
     94      1      Na         -0.00280074    -0.00367503     0.00197623
     95      1      Na          0.00352122     0.00341021     0.00024501
     96      1      Na          0.00192028     0.00430169     0.00382325
     97      1      Na          0.00191119    -0.00243256     0.00419315
     98      1      Na          0.00146013    -0.00526304    -0.00041983
     99      1      Na         -0.00290722    -0.00366580    -0.00397664
    100      1      Na         -0.00336042    -0.00108683     0.00487166
    101      1      Na          0.00534716    -0.00268228    -0.00015232
    102      1      Na         -0.00346606    -0.00360114    -0.00202630
    103      1      Na          0.00360727     0.00464975    -0.00264832
    104      1      Na          0.00171496    -0.00032067    -0.00348260
    105      1      Na         -0.00430079    -0.00170382    -0.00448871
    106      1      Na         -0.00129918    -0.00063750    -0.00176337
    107      1      Na         -0.00140973    -0.00412460    -0.00032760
    108      1      Na         -0.00337369    -0.00342105    -0.00559048
    109      1      Na         -0.00176196     0.00585305     0.00264413
    110      1      Na          0.00312348    -0.00011851    -0.00483635
    111      1      Na         -0.00344327    -0.00051943    -0.00107139
    112      1      Na         -0.00103955     0.00061277    -0.00663818
    113      1      Na          0.00499946     0.00328231     0.00531920
    114      1      Na          0.00161871    -0.00514392    -0.00092919
    115      1      Na          0.00082368     0.00468806    -0.00114801
    116      1      Na          0.00225992    -0.00229660     0.00234789
    117      1      Na         -0.00386175     0.00093358    -0.00336413
    118      1      Na          0.00504711     0.00182577     0.00461087
    119      1      Na         -0.00346314     0.00611775    -0.00169747
    120      1      Na         -0.00063462    -0.00170011    -0.00680064
    121      1      Na          0.00096819    -0.00009760    -0.00308623
    122      1      Na         -0.00267478     0.00049945     0.00034569
    123      1      Na          0.00493249    -0.00011549     0.00620052
    124      1      Na          0.00009764    -0.00238673     0.00365006
    125      1      Na         -0.00260122     0.00332807     0.00385175
    126      1      Na          0.00383738    -0.00064312    -0.00638135
    127      1      Na          0.00024532     0.00019460     0.00449313
    128      1      Na         -0.00112997     0.00496051    -0.00587350
 SUM OF ATOMIC FORCES          -0.03595884    -0.05128725    -0.03683834     0.07266694

 Centre of mass motion (COM):                            x =        0.0000073574
                                                         y =        0.0000055076
                                                         z =        0.0000026576

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               70
 TIME [fs]                    =                                        35.000000
 CONSERVED QUANTITY [hartree] =                              -0.603727704177E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.52               280.83
 ENERGY DRIFT PER ATOM [K]    =          0.208727297848E+03   0.432273434100E+02
 POTENTIAL ENERGY[hartree]    =         -0.603748580496E+04  -0.603755791979E+04
 KINETIC ENERGY [hartree]     =          0.194614504206E+00   0.203456961489E+00
 TEMPERATURE [K]              =                     322.595              337.252
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4350
              Total number of matrix elements:                            352350
              Average number of particle pairs:                               68
              Maximum number of particle pairs:                               88
              Average number of matrix element:                             5506
              Maximum number of matrix elements:                            7128


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4158
              Percentage non-zero blocks:                                  50.36
              Average number of blocks per CPU:                               65
              Maximum number of blocks per CPU:                               80
              Average number of matrix elements per CPU:                    5273
              Maximum number of matrix elements per CPU:                    6490

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152
 Number of independent orbital functions:                                   1152

 Parameters for the always stable predictor-corrector (ASPC) method:

  ASPC order: 3

  B(1) =   3.000000
  B(2) =  -3.428571
  B(3) =   1.928571
  B(4) =  -0.571429
  B(5) =   0.071429

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380971683        0.0619028317
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567851340
  Total charge density g-space grids:           0.0567851340

     1 Broy./Diag. 0.10E+00    4.7     0.01972516     -6037.4800799629 -6.04E+03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380970135        0.0619029865
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567852888
  Total charge density g-space grids:           0.0567852888

     2 Broy./Diag. 0.10E+00    6.8     0.00016454     -6037.4582413114  2.18E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380961219        0.0619038781
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567861804
  Total charge density g-space grids:           0.0567861804

     3 Broy./Diag. 0.10E+00    7.7     0.00088573     -6037.4686400530 -1.04E-02

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380958325        0.0619041675
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567864698
  Total charge density g-space grids:           0.0567864698

     4 Broy./Diag. 0.10E+00    8.1     0.00024362     -6037.4758403501 -7.20E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380955436        0.0619044564
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567867588
  Total charge density g-space grids:           0.0567867588

     5 Broy./Diag. 0.10E+00    8.7     0.00028193     -6037.4812704712 -5.43E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380955966        0.0619044034
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567867057
  Total charge density g-space grids:           0.0567867057

     6 Broy./Diag. 0.10E+00    9.5     0.00010211     -6037.4829683049 -1.70E-03

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957921        0.0619042079
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865103
  Total charge density g-space grids:           0.0567865103

     7 Broy./Diag. 0.10E+00   10.4     0.00031880     -6037.4824539050  5.14E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957883        0.0619042117
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865140
  Total charge density g-space grids:           0.0567865140

     8 Broy./Diag. 0.10E+00   11.5     0.00002616     -6037.4832522676 -7.98E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957617        0.0619042383
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865406
  Total charge density g-space grids:           0.0567865406

     9 Broy./Diag. 0.10E+00   12.7     0.00009056     -6037.4836195523 -3.67E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957569        0.0619042431
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865454
  Total charge density g-space grids:           0.0567865454

    10 Broy./Diag. 0.10E+00   14.2     0.00001352     -6037.4837971428 -1.78E-04

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957491        0.0619042509
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865533
  Total charge density g-space grids:           0.0567865533

    11 Broy./Diag. 0.10E+00   14.2     0.00002380     -6037.4838396562 -4.25E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957496        0.0619042504
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865527
  Total charge density g-space grids:           0.0567865527

    12 Broy./Diag. 0.10E+00   14.2     0.00001764     -6037.4837788098  6.08E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957504        0.0619042496
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865519
  Total charge density g-space grids:           0.0567865519

    13 Broy./Diag. 0.10E+00   14.2     0.00001184     -6037.4836926664  8.61E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957520        0.0619042480
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865503
  Total charge density g-space grids:           0.0567865503

    14 Broy./Diag. 0.10E+00   14.2     0.00000483     -6037.4836321200  6.05E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957542        0.0619042458
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865482
  Total charge density g-space grids:           0.0567865482

    15 Broy./Diag. 0.10E+00   14.2     0.00000712     -6037.4835895130  4.26E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957537        0.0619042463
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865486
  Total charge density g-space grids:           0.0567865486

    16 Broy./Diag. 0.10E+00   14.2     0.00000103     -6037.4835663859  2.31E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957517        0.0619042483
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865506
  Total charge density g-space grids:           0.0567865506

    17 Broy./Diag. 0.10E+00   14.2     0.00000390     -6037.4835806190 -1.42E-05

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957515        0.0619042485
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865508
  Total charge density g-space grids:           0.0567865508

    18 Broy./Diag. 0.10E+00   14.2     0.00000070     -6037.4835800187  6.00E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957514        0.0619042486
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865509
  Total charge density g-space grids:           0.0567865509

    19 Broy./Diag. 0.10E+00   14.1     0.00000084     -6037.4835776668  2.35E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957517        0.0619042483
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865506
  Total charge density g-space grids:           0.0567865506

    20 Broy./Diag. 0.10E+00   14.1     0.00000046     -6037.4835711540  6.51E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957520        0.0619042480
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865503
  Total charge density g-space grids:           0.0567865503

    21 Broy./Diag. 0.10E+00   14.1     0.00000032     -6037.4835654694  5.68E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957520        0.0619042480
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865504
  Total charge density g-space grids:           0.0567865504

    22 Broy./Diag. 0.10E+00   14.2     0.00000015     -6037.4835646872  7.82E-07

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957519        0.0619042481
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865505
  Total charge density g-space grids:           0.0567865505

    23 Broy./Diag. 0.10E+00   14.1     0.00000028     -6037.4835675443 -2.86E-06

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957519        0.0619042481
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865505
  Total charge density g-space grids:           0.0567865505

    24 Broy./Diag. 0.10E+00   14.2     0.00000005     -6037.4835685561 -1.01E-06

  *** SCF run converged in    24 steps ***


  Electronic density on regular grids:      -1151.9380957519        0.0619042481
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865505
  Total charge density g-space grids:           0.0567865505

  Overlap energy of the core charge distribution:               0.00000000000000
  Self energy of the core charge distribution:             -12365.63074488656457
  Core Hamiltonian energy:                                   3811.06205208191159
  Hartree energy:                                            3418.61665222203601
  Exchange-correlation energy:                               -901.51494139523084
  Electronic entropic energy:                                  -0.01658657913423
  Fermi energy:                                                 0.04119190646331

  Total energy:                                             -6037.48356855613838

 !-----------------------------------------------------------------------------!
                     Mulliken Population Analysis

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Na       1          9.015246                             -0.015246
       2     Na       1          8.981495                              0.018505
       3     Na       1          8.997859                              0.002141
       4     Na       1          8.984031                              0.015969
       5     Na       1          9.005349                             -0.005349
       6     Na       1          8.989051                              0.010949
       7     Na       1          9.002841                             -0.002841
       8     Na       1          8.967085                              0.032915
       9     Na       1          9.004650                             -0.004650
      10     Na       1          8.999302                              0.000698
      11     Na       1          8.995429                              0.004571
      12     Na       1          9.012013                             -0.012013
      13     Na       1          9.001495                             -0.001495
      14     Na       1          8.994845                              0.005155
      15     Na       1          8.994952                              0.005048
      16     Na       1          8.984197                              0.015803
      17     Na       1          9.009860                             -0.009860
      18     Na       1          8.985608                              0.014392
      19     Na       1          9.025720                             -0.025720
      20     Na       1          8.997456                              0.002544
      21     Na       1          8.993801                              0.006199
      22     Na       1          9.007552                             -0.007552
      23     Na       1          8.970435                              0.029565
      24     Na       1          8.970268                              0.029732
      25     Na       1          9.007053                             -0.007053
      26     Na       1          8.984257                              0.015743
      27     Na       1          9.027140                             -0.027140
      28     Na       1          8.993881                              0.006119
      29     Na       1          9.007714                             -0.007714
      30     Na       1          8.971837                              0.028163
      31     Na       1          9.006215                             -0.006215
      32     Na       1          8.994026                              0.005974
      33     Na       1          8.993470                              0.006530
      34     Na       1          8.999982                              0.000018
      35     Na       1          9.013731                             -0.013731
      36     Na       1          9.012324                             -0.012324
      37     Na       1          9.021847                             -0.021847
      38     Na       1          9.001020                             -0.001020
      39     Na       1          8.999081                              0.000919
      40     Na       1          9.000643                             -0.000643
      41     Na       1          9.028105                             -0.028105
      42     Na       1          8.989326                              0.010674
      43     Na       1          9.022491                             -0.022491
      44     Na       1          8.994952                              0.005048
      45     Na       1          9.003738                             -0.003738
      46     Na       1          8.991144                              0.008856
      47     Na       1          9.013938                             -0.013938
      48     Na       1          8.985043                              0.014957
      49     Na       1          8.993636                              0.006364
      50     Na       1          9.015780                             -0.015780
      51     Na       1          9.003268                             -0.003268
      52     Na       1          8.999795                              0.000205
      53     Na       1          8.978440                              0.021560
      54     Na       1          9.022383                             -0.022383
      55     Na       1          9.015591                             -0.015591
      56     Na       1          9.012041                             -0.012041
      57     Na       1          9.002350                             -0.002350
      58     Na       1          8.986224                              0.013776
      59     Na       1          9.004589                             -0.004589
      60     Na       1          9.003897                             -0.003897
      61     Na       1          8.985667                              0.014333
      62     Na       1          9.029177                             -0.029177
      63     Na       1          8.991573                              0.008427
      64     Na       1          9.021840                             -0.021840
      65     Na       1          8.983746                              0.016254
      66     Na       1          8.990397                              0.009603
      67     Na       1          8.970709                              0.029291
      68     Na       1          8.972666                              0.027334
      69     Na       1          8.994840                              0.005160
      70     Na       1          9.004937                             -0.004937
      71     Na       1          8.962890                              0.037110
      72     Na       1          9.041377                             -0.041377
      73     Na       1          9.005542                             -0.005542
      74     Na       1          8.999546                              0.000454
      75     Na       1          9.013689                             -0.013689
      76     Na       1          8.985557                              0.014443
      77     Na       1          9.008509                             -0.008509
      78     Na       1          8.995107                              0.004893
      79     Na       1          8.998748                              0.001252
      80     Na       1          9.009617                             -0.009617
      81     Na       1          9.006322                             -0.006322
      82     Na       1          8.989544                              0.010456
      83     Na       1          9.001287                             -0.001287
      84     Na       1          9.006786                             -0.006786
      85     Na       1          9.008507                             -0.008507
      86     Na       1          8.993411                              0.006589
      87     Na       1          9.002459                             -0.002459
      88     Na       1          9.015844                             -0.015844
      89     Na       1          8.989186                              0.010814
      90     Na       1          8.993682                              0.006318
      91     Na       1          8.997999                              0.002001
      92     Na       1          9.009701                             -0.009701
      93     Na       1          8.987394                              0.012606
      94     Na       1          8.990361                              0.009639
      95     Na       1          8.970831                              0.029169
      96     Na       1          9.026386                             -0.026386
      97     Na       1          8.973520                              0.026480
      98     Na       1          9.010216                             -0.010216
      99     Na       1          9.018818                             -0.018818
     100     Na       1          9.016526                             -0.016526
     101     Na       1          9.011243                             -0.011243
     102     Na       1          8.984813                              0.015187
     103     Na       1          8.985031                              0.014969
     104     Na       1          9.026675                             -0.026675
     105     Na       1          8.975203                              0.024797
     106     Na       1          9.001020                             -0.001020
     107     Na       1          9.006247                             -0.006247
     108     Na       1          8.982057                              0.017943
     109     Na       1          9.014895                             -0.014895
     110     Na       1          9.013890                             -0.013890
     111     Na       1          8.994665                              0.005335
     112     Na       1          9.021048                             -0.021048
     113     Na       1          8.989131                              0.010869
     114     Na       1          8.990515                              0.009485
     115     Na       1          8.988688                              0.011312
     116     Na       1          8.979659                              0.020341
     117     Na       1          9.029805                             -0.029805
     118     Na       1          8.992399                              0.007601
     119     Na       1          8.994747                              0.005253
     120     Na       1          8.995157                              0.004843
     121     Na       1          9.005864                             -0.005864
     122     Na       1          9.004068                             -0.004068
     123     Na       1          9.017497                             -0.017497
     124     Na       1          9.005740                             -0.005740
     125     Na       1          9.020365                             -0.020365
     126     Na       1          9.000857                             -0.000857
     127     Na       1          8.990687                              0.009313
     128     Na       1          9.011633                             -0.011633
 # Total charge                           1152.000000                 -0.000000

 !-----------------------------------------------------------------------------!

 !-----------------------------------------------------------------------------!
                           Hirshfeld Charges

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Na     1       9.000          9.009                        -0.009
      2       Na     1       9.000          9.001                        -0.001
      3       Na     1       9.000          9.002                        -0.002
      4       Na     1       9.000          8.999                         0.001
      5       Na     1       9.000          9.009                        -0.009
      6       Na     1       9.000          9.005                        -0.005
      7       Na     1       9.000          9.012                        -0.012
      8       Na     1       9.000          9.002                        -0.002
      9       Na     1       9.000          9.008                        -0.008
     10       Na     1       9.000          9.003                        -0.003
     11       Na     1       9.000          8.997                         0.003
     12       Na     1       9.000          9.000                         0.000
     13       Na     1       9.000          9.004                        -0.004
     14       Na     1       9.000          9.009                        -0.009
     15       Na     1       9.000          9.002                        -0.002
     16       Na     1       9.000          9.002                        -0.002
     17       Na     1       9.000          9.012                        -0.012
     18       Na     1       9.000          9.001                        -0.001
     19       Na     1       9.000          9.005                        -0.005
     20       Na     1       9.000          9.004                        -0.004
     21       Na     1       9.000          9.001                        -0.001
     22       Na     1       9.000          9.009                        -0.009
     23       Na     1       9.000          9.014                        -0.014
     24       Na     1       9.000          8.999                         0.001
     25       Na     1       9.000          9.006                        -0.006
     26       Na     1       9.000          9.000                        -0.000
     27       Na     1       9.000          9.007                        -0.007
     28       Na     1       9.000          9.009                        -0.009
     29       Na     1       9.000          9.005                        -0.005
     30       Na     1       9.000          9.006                        -0.006
     31       Na     1       9.000          9.008                        -0.008
     32       Na     1       9.000          9.003                        -0.003
     33       Na     1       9.000          9.006                        -0.006
     34       Na     1       9.000          9.009                        -0.009
     35       Na     1       9.000          9.009                        -0.009
     36       Na     1       9.000          9.004                        -0.004
     37       Na     1       9.000          9.007                        -0.007
     38       Na     1       9.000          9.003                        -0.003
     39       Na     1       9.000          8.999                         0.001
     40       Na     1       9.000          9.005                        -0.005
     41       Na     1       9.000          9.006                        -0.006
     42       Na     1       9.000          9.001                        -0.001
     43       Na     1       9.000          8.999                         0.001
     44       Na     1       9.000          9.002                        -0.002
     45       Na     1       9.000          9.006                        -0.006
     46       Na     1       9.000          9.004                        -0.004
     47       Na     1       9.000          9.001                        -0.001
     48       Na     1       9.000          8.998                         0.002
     49       Na     1       9.000          9.007                        -0.007
     50       Na     1       9.000          9.004                        -0.004
     51       Na     1       9.000          9.000                         0.000
     52       Na     1       9.000          9.005                        -0.005
     53       Na     1       9.000          9.002                        -0.002
     54       Na     1       9.000          9.008                        -0.008
     55       Na     1       9.000          9.005                        -0.005
     56       Na     1       9.000          9.000                         0.000
     57       Na     1       9.000          8.991                         0.009
     58       Na     1       9.000          9.007                        -0.007
     59       Na     1       9.000          9.002                        -0.002
     60       Na     1       9.000          9.001                        -0.001
     61       Na     1       9.000          9.004                        -0.004
     62       Na     1       9.000          8.996                         0.004
     63       Na     1       9.000          8.999                         0.001
     64       Na     1       9.000          9.007                        -0.007
     65       Na     1       9.000          9.010                        -0.010
     66       Na     1       9.000          9.002                        -0.002
     67       Na     1       9.000          9.006                        -0.006
     68       Na     1       9.000          9.006                        -0.006
     69       Na     1       9.000          9.012                        -0.012
     70       Na     1       9.000          9.005                        -0.005
     71       Na     1       9.000          8.999                         0.001
     72       Na     1       9.000          9.002                        -0.002
     73       Na     1       9.000          8.997                         0.003
     74       Na     1       9.000          9.005                        -0.005
     75       Na     1       9.000          9.001                        -0.001
     76       Na     1       9.000          9.004                        -0.004
     77       Na     1       9.000          9.007                        -0.007
     78       Na     1       9.000          9.003                        -0.003
     79       Na     1       9.000          9.003                        -0.003
     80       Na     1       9.000          9.000                        -0.000
     81       Na     1       9.000          9.012                        -0.012
     82       Na     1       9.000          9.005                        -0.005
     83       Na     1       9.000          9.011                        -0.011
     84       Na     1       9.000          9.001                        -0.001
     85       Na     1       9.000          9.006                        -0.006
     86       Na     1       9.000          9.006                        -0.006
     87       Na     1       9.000          9.004                        -0.004
     88       Na     1       9.000          9.008                        -0.008
     89       Na     1       9.000          9.009                        -0.009
     90       Na     1       9.000          9.002                        -0.002
     91       Na     1       9.000          9.002                        -0.002
     92       Na     1       9.000          9.003                        -0.003
     93       Na     1       9.000          9.003                        -0.003
     94       Na     1       9.000          9.004                        -0.004
     95       Na     1       9.000          9.003                        -0.003
     96       Na     1       9.000          9.010                        -0.010
     97       Na     1       9.000          8.995                         0.005
     98       Na     1       9.000          9.004                        -0.004
     99       Na     1       9.000          9.006                        -0.006
    100       Na     1       9.000          9.003                        -0.003
    101       Na     1       9.000          9.008                        -0.008
    102       Na     1       9.000          8.998                         0.002
    103       Na     1       9.000          9.004                        -0.004
    104       Na     1       9.000          9.007                        -0.007
    105       Na     1       9.000          8.999                         0.001
    106       Na     1       9.000          9.011                        -0.011
    107       Na     1       9.000          9.002                        -0.002
    108       Na     1       9.000          8.998                         0.002
    109       Na     1       9.000          9.009                        -0.009
    110       Na     1       9.000          9.005                        -0.005
    111       Na     1       9.000          8.997                         0.003
    112       Na     1       9.000          9.001                        -0.001
    113       Na     1       9.000          9.007                        -0.007
    114       Na     1       9.000          9.006                        -0.006
    115       Na     1       9.000          8.996                         0.004
    116       Na     1       9.000          9.004                        -0.004
    117       Na     1       9.000          8.998                         0.002
    118       Na     1       9.000          9.003                        -0.003
    119       Na     1       9.000          9.001                        -0.001
    120       Na     1       9.000          9.002                        -0.002
    121       Na     1       9.000          8.998                         0.002
    122       Na     1       9.000          9.002                        -0.002
    123       Na     1       9.000          9.000                        -0.000
    124       Na     1       9.000          9.002                        -0.002
    125       Na     1       9.000          9.004                        -0.004
    126       Na     1       9.000          9.003                        -0.003
    127       Na     1       9.000          8.995                         0.005
    128       Na     1       9.000          9.006                        -0.006

  Total Charge                                                           -0.471
 !-----------------------------------------------------------------------------!

  Trace(PS):                                 1152.0000000000
  Electronic density on regular grids:      -1151.9380957519        0.0619042481
  Core density on regular grids:             1151.9948823023       -0.0051176977
  Total charge density on r-space grids:        0.0567865505
  Total charge density g-space grids:           0.0567865505


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):            -6037.483568257852312


 ATOMIC FORCES in [a.u.]

 # Atom   Kind   Element          X              Y              Z
      1      1      Na         -0.00524839    -0.00021305    -0.00280551
      2      1      Na         -0.00256857    -0.00083960     0.00091070
      3      1      Na         -0.00106892     0.00317937     0.00068075
      4      1      Na         -0.00951105     0.00260634    -0.00801228
      5      1      Na         -0.00267219    -0.00494967     0.00205079
      6      1      Na         -0.00344178     0.00464774    -0.00119124
      7      1      Na         -0.00530916    -0.00622596    -0.00017486
      8      1      Na          0.00425160     0.00585719    -0.00375666
      9      1      Na          0.00618382    -0.00280889    -0.00131715
     10      1      Na         -0.00363915     0.00175909    -0.00592830
     11      1      Na         -0.00077041     0.00165734     0.00350572
     12      1      Na          0.00464064    -0.00401186     0.00133313
     13      1      Na          0.00572595     0.00005123     0.00620060
     14      1      Na          0.00532871     0.00496023    -0.00143609
     15      1      Na          0.00567978    -0.00359797     0.00561376
     16      1      Na         -0.00728897    -0.00369878    -0.00778389
     17      1      Na          0.00418849     0.00137197     0.00514458
     18      1      Na         -0.00045980    -0.00027698     0.00138716
     19      1      Na         -0.00269171    -0.00482698     0.00624236
     20      1      Na         -0.00491626    -0.00036833    -0.00117184
     21      1      Na         -0.00277523    -0.00307204     0.00175971
     22      1      Na         -0.00460922     0.00621628    -0.00184648
     23      1      Na         -0.00415614    -0.00420528     0.00113421
     24      1      Na         -0.00510632     0.00435068     0.00455787
     25      1      Na          0.00361850     0.00030673     0.00310511
     26      1      Na         -0.00415116    -0.00402786     0.00077469
     27      1      Na         -0.00041735     0.00295447    -0.00131510
     28      1      Na          0.00212773     0.00509226    -0.00414697
     29      1      Na         -0.00157154    -0.00316975    -0.00548868
     30      1      Na         -0.00122265     0.00506350    -0.00222778
     31      1      Na          0.00492596    -0.00043685    -0.00112623
     32      1      Na         -0.00355767    -0.00580764    -0.00305038
     33      1      Na          0.00185683    -0.00691191     0.00167034
     34      1      Na          0.00207691     0.00064929    -0.00319256
     35      1      Na         -0.00459863     0.00482679     0.00393327
     36      1      Na         -0.00232000     0.00338706     0.00511131
     37      1      Na         -0.00027300    -0.00099248    -0.00039701
     38      1      Na          0.00131194    -0.00437797    -0.00191717
     39      1      Na         -0.00467517    -0.00234705    -0.00436680
     40      1      Na          0.00330342     0.00663187    -0.00561306
     41      1      Na         -0.00557942    -0.00619897     0.00576340
     42      1      Na          0.00039878     0.00328394     0.00206933
     43      1      Na          0.00157743     0.00126417    -0.00039578
     44      1      Na          0.00284813     0.00295082    -0.00349245
     45      1      Na         -0.00257971    -0.00312162     0.00714379
     46      1      Na         -0.00400910     0.00129082     0.00136531
     47      1      Na         -0.00442430     0.00366082     0.00767393
     48      1      Na         -0.00185852     0.00447352    -0.00487562
     49      1      Na          0.00695049     0.00748471    -0.00111671
     50      1      Na         -0.00493560     0.00041254     0.00370200
     51      1      Na         -0.00362615    -0.00363937    -0.00421527
     52      1      Na         -0.00630636     0.00223001     0.00214899
     53      1      Na         -0.00228971    -0.00036594    -0.00301056
     54      1      Na         -0.00506223     0.00618451     0.00501436
     55      1      Na         -0.00539701     0.00539514    -0.00279666
     56      1      Na         -0.00267384     0.00071101     0.00230153
     57      1      Na          0.00080753    -0.00180123     0.00244549
     58      1      Na         -0.00239922    -0.00169143    -0.00037991
     59      1      Na          0.00290954    -0.00310837    -0.00135915
     60      1      Na          0.00288977    -0.00099464    -0.00091022
     61      1      Na          0.00131009    -0.00633161     0.00465475
     62      1      Na         -0.00132084     0.00264770    -0.00447643
     63      1      Na         -0.00481418    -0.00573753    -0.00315761
     64      1      Na         -0.00334972     0.00597896     0.00290041
     65      1      Na          0.00209926    -0.00086203     0.00074070
     66      1      Na         -0.00422138    -0.00163325     0.00014154
     67      1      Na         -0.00451096     0.00220267     0.00230355
     68      1      Na          0.00259702    -0.00621853     0.00186662
     69      1      Na         -0.00098108     0.00277337    -0.00578773
     70      1      Na         -0.00214728    -0.00682600     0.00517570
     71      1      Na         -0.00603830    -0.00227101    -0.00403770
     72      1      Na         -0.00311094     0.00098810     0.00071010
     73      1      Na         -0.00303681    -0.00077579    -0.00481401
     74      1      Na          0.00383368    -0.00250951    -0.00096624
     75      1      Na         -0.00088129     0.00181867     0.00113906
     76      1      Na         -0.00325954     0.00177566    -0.00145507
     77      1      Na          0.00079121     0.00310872    -0.00285124
     78      1      Na          0.00279313    -0.00481652     0.00342231
     79      1      Na          0.00191089    -0.00246069    -0.00212166
     80      1      Na         -0.00553628     0.00190238     0.00058699
     81      1      Na          0.00099832     0.00022435    -0.00553359
     82      1      Na          0.00544465     0.00110679     0.00337737
     83      1      Na          0.00344796    -0.00094381    -0.00442392
     84      1      Na          0.00270886    -0.00695796     0.00140623
     85      1      Na          0.00269667    -0.00185365     0.00267984
     86      1      Na         -0.00077780    -0.00159252    -0.00146355
     87      1      Na         -0.00321004     0.00303058    -0.00345025
     88      1      Na          0.00205894    -0.00325736    -0.00298878
     89      1      Na          0.00096010    -0.00497511     0.00394984
     90      1      Na         -0.00360161    -0.00264879    -0.00236282
     91      1      Na          0.00464705    -0.00429809     0.00426436
     92      1      Na         -0.00018524     0.00452340    -0.00451112
     93      1      Na         -0.00193757    -0.00490892     0.00587310
     94      1      Na         -0.00257141    -0.00391071     0.00236774
     95      1      Na          0.00388956     0.00330085    -0.00032135
     96      1      Na          0.00168854     0.00415882     0.00393919
     97      1      Na          0.00162568    -0.00268907     0.00468377
     98      1      Na          0.00122782    -0.00549269     0.00000741
     99      1      Na         -0.00313368    -0.00406325    -0.00422655
    100      1      Na         -0.00347271    -0.00066404     0.00476806
    101      1      Na          0.00569781    -0.00237512     0.00004884
    102      1      Na         -0.00389247    -0.00326818    -0.00181772
    103      1      Na          0.00350142     0.00506580    -0.00242782
    104      1      Na          0.00144511    -0.00008356    -0.00360336
    105      1      Na         -0.00533692    -0.00211664    -0.00477846
    106      1      Na         -0.00063981    -0.00087843    -0.00226163
    107      1      Na         -0.00176045    -0.00336744    -0.00084172
    108      1      Na         -0.00269635    -0.00378290    -0.00535526
    109      1      Na         -0.00194339     0.00569238     0.00230274
    110      1      Na          0.00269284     0.00012485    -0.00517564
    111      1      Na         -0.00382540    -0.00109978    -0.00083099
    112      1      Na         -0.00164956    -0.00006939    -0.00700064
    113      1      Na          0.00598586     0.00249257     0.00546618
    114      1      Na          0.00137779    -0.00492599    -0.00123518
    115      1      Na          0.00163659     0.00420399    -0.00039431
    116      1      Na          0.00196691    -0.00244697     0.00286442
    117      1      Na         -0.00397513     0.00130247    -0.00326721
    118      1      Na          0.00470577     0.00146982     0.00437726
    119      1      Na         -0.00356569     0.00576642    -0.00106249
    120      1      Na         -0.00151650    -0.00099640    -0.00693127
    121      1      Na          0.00075337     0.00012972    -0.00334621
    122      1      Na         -0.00281031     0.00090520     0.00015873
    123      1      Na          0.00480074     0.00027006     0.00624429
    124      1      Na         -0.00016958    -0.00307418     0.00398960
    125      1      Na         -0.00232425     0.00311336     0.00405354
    126      1      Na          0.00330266    -0.00040152     0.00386782
    127      1      Na          0.00052577     0.00072515     0.00480690
    128      1      Na         -0.00138059     0.00510614    -0.00599533
 SUM OF ATOMIC FORCES          -0.08102268    -0.02485300    -0.01221007     0.08562378

 Centre of mass motion (COM):                            x =        0.0000071872
                                                         y =        0.0000054022
                                                         z =        0.0000025831

 *******************************************************************************
 ENSEMBLE TYPE                =                                              NVT
 STEP NUMBER                  =                                               71
 TIME [fs]                    =                                        35.500000
 CONSERVED QUANTITY [hartree] =                              -0.603727576925E+04

                                              INSTANTANEOUS             AVERAGES
 CPU TIME [s]                 =                      303.34               281.15
 ENERGY DRIFT PER ATOM [K]    =          0.211866588364E+03   0.456025440431E+02
 POTENTIAL ENERGY[hartree]    =         -0.603748356826E+04  -0.603755687258E+04
 KINETIC ENERGY [hartree]     =          0.196557827621E+00   0.203359790590E+00
 TEMPERATURE [K]              =                     325.816              337.091
 *******************************************************************************


 DISTRIBUTION OF THE NEIGHBOR LISTS
              Total number of particle pairs:                               4356
              Total number of matrix elements:                            352836
              Average number of particle pairs:                               69
              Maximum number of particle pairs:                               88
              Average number of matrix element:                             5514
              Maximum number of matrix elements:                            7128


 DISTRIBUTION OF THE OVERLAP MATRIX
              Number  of non-zero blocks:                                   4164
              Percentage non-zero blocks:                                  50.44
              Average number of blocks per CPU:                               66
              Maximum number of blocks per CPU:                               80
              Average number of matrix elements per CPU:                    5281
              Maximum number of matrix elements per CPU:                    6490

 Number of electrons:                                                       1152
 Number of occupied orbitals:                                                596
 Number of molecular orbitals:                                              1076

 Number of orbital functions:                                               1152

 *******************************************************************************
 *   ___                                                                       *
 *  /   \                                                                      *
 * [ABORT]                                                                     *
 *  \___/    Cholesky decompose failed: the matrix is not positive definite or *
 *    |                              ill-conditioned.                          *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                                  fm/cp_fm_cholesky.F:94 *
 *******************************************************************************


 ===== Routine Calling Stack ===== 

            7 cp_fm_cholesky_decompose
            6 init_scf_run
            5 qs_energies
            4 qs_forces
            3 velocity_verlet
            2 qs_mol_dyn_low
            1 CP2K
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