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