[CP2K-user] Supercell SCF Convergence Problem

ma...@gmail.com ma455... at gmail.com
Mon Apr 26 07:29:05 UTC 2021


Dear cp2k developers and users,

I'm a new user of cp2k 8.1. I encountered SCF convergence issue of 
supercell structure.
When I calculated the unit cell, the SCF convergence and geometry 
optimization worked perfectly. However, when I used the same BASIS_SET and 
input setting for calculating a 5x5x5 supercell structure. The SCF process 
didn't converge at all. This issue has trapped me for several days. I have 
tried using different MIXING (e.g., BROYDEN_MIXING with different 
ALPHA), ALGORITHM (e.g., DAVIDSON), and OT methods with different 
preconditioners (e.g., FULL_KINETIC, FULL_SINGLE, FULL_SINGLE_INVERSE). But 
nothing works. It is really strange that unit cell works well but supercell 
crashes. 
Could someone please provide me some suggestions on solving this issue 
without changing the BASIS_SET and GPAW METHOD (because all-electron basis 
set should work better for my project)? I really appreciate your help.
PS, the input file for the unit cell calculation is totally same as that 
for the supercell calculation (attached) except the former one does not 
include the MULTIPLE_UNIT_CELL keywords.

Thanks&Regards,
Hongyang
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/jobfs/21576408.gadi-pbs
 DBCSR| CPU 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| Use multiplication densification                                       T
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use memory pool for CPU allocation                                     F
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              F
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87
 DBCSR| MPI: My node id                                                        0
 DBCSR| MPI: Number of nodes                                                  96
 DBCSR| OMP: Current number of threads                                         1
 DBCSR| OMP: Max number of threads                                             1
 DBCSR| Split modifier for TAS multiplication algorithm                  1.0E+00


  **** **** ******  **  PROGRAM STARTED AT               2021-04-26 17:15:22.335
 ***** ** ***  *** **   PROGRAM STARTED ON        gadi-cpu-clx-0937.gadi.nci.org
 **    ****   ******    PROGRAM STARTED BY                                hm1876
 ***** **    ** ** **   PROGRAM PROCESS ID                               1094173
  **** **  *******  **  PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/supe
                                           rcell_c_cell/5x5x5/PBE

 CP2K| version string:                                          CP2K version 8.1
 CP2K| source code revision number:                                  git:0b61f2f
 CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl check_
 CP2K|            diag
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                         Fri Mar 26 15:42:21 AEDT 2021
 CP2K| Program compiled on                     gadi-cpu-clx-2174.gadi.nci.org.au
 CP2K| Program compiled for                                            intel-nci
 CP2K| Data directory path                    /scratch/ad73/hm1876/cp2k-8.1/data
 CP2K| Input file name                                             si-pbe-01.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                           BASIS_pob
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                  si-pbe-01
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                     ELPA
 GLOBAL| Run type                                                       CELL_OPT
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                            96
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name             Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
 GLOBAL| CPUID                                                              1002

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            197732700     197732100     197732700     197732400
 MEMORY| MemFree             179409772     168168180     179410276     173789225
 MEMORY| Buffers                     4             4             4             4
 MEMORY| Cached                2695580       2695580      13316264       8005922
 MEMORY| Slab                  3026956       3026956       3945008       3485982
 MEMORY| SReclaimable           883696        731680        883696        807688
 MEMORY| MemLikelyFree       182989052     182216128     182989556     182602839


 *** 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]:                                     20022.607469
 CELL_TOP| Vector a [angstrom    27.154     0.000     0.000   |a| =    27.154400
 CELL_TOP| Vector b [angstrom     0.000    27.154     0.000   |b| =    27.154400
 CELL_TOP| Vector c [angstrom     0.000     0.000    27.154   |c| =    27.154400
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                         YES

 CELL_UC| Volume [angstrom^3]:                                        160.180860
 CELL_UC| Vector a [angstrom]     5.431     0.000     0.000   |a| =     5.430880
 CELL_UC| Vector b [angstrom]     0.000     5.431     0.000   |b| =     5.430880
 CELL_UC| Vector c [angstrom]     0.000     0.000     5.431   |c| =     5.430880
 CELL_UC| Angle (b,c), alpha [degree]:                                 90.000000
 CELL_UC| Angle (a,c), beta  [degree]:                                 90.000000
 CELL_UC| Angle (a,b), gamma [degree]:                                 90.000000
 CELL_UC| Numerically orthorhombic:                                          YES
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                         20022.607469
 CELL| Vector a [angstrom]:      27.154     0.000     0.000   |a| =    27.154400
 CELL| Vector b [angstrom]:       0.000    27.154     0.000   |b| =    27.154400
 CELL| Vector c [angstrom]:       0.000     0.000    27.154   |c| =    27.154400
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                     20022.607469
 CELL_REF| Vector a [angstrom    27.154     0.000     0.000   |a| =    27.154400
 CELL_REF| Vector b [angstrom     0.000    27.154     0.000   |b| =    27.154400
 CELL_REF| Vector c [angstrom     0.000     0.000    27.154   |c| =    27.154400
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
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 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2020)           **
 **                      J. Chem. Phys. 152, 194103 (2020)                    **
 **                                                                           **
 *******************************************************************************

 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                                                  NONE
 DFT| XC derivatives                                                          PW
 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:                                                                GAPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                225.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               225.0
 QS|                           2) grid level                                75.0
 QS|                           3) grid level                                25.0
 QS|                           4) grid level                                 8.3
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        30.0
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-05
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-12
 QS|                         eps_rho_gspace:                             1.0E-10
 QS|                         eps_rho_rspace:                             1.0E-10
 QS|                         eps_gvg_rspace:                             1.0E-05
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-07
 QS| GAPW|                   eps_fit:                                    1.0E-04
 QS| GAPW|                   eps_iso:                                    1.0E-12
 QS| GAPW|                   eps_svd:                                    1.0E-08
 QS| GAPW|                   eps_cpc:                                    1.0E-10
 QS| GAPW|   atom-r-grid: quadrature:                                     GC_LOG
 QS| GAPW|      atom-s-grid:  max l :                                          4
 QS| GAPW|      max_l_rho0 :                                                   2


 ATOMIC KIND INFORMATION

  1. Atomic kind: Si                                    Number of atoms:    1000

     Orbital Basis Set                                                  pob-TZVP

       Number of orbital shell sets:                                          12
       Number of orbital shells:                                              13
       Number of primitive Cartesian functions:                               25
       Number of Cartesian basis functions:                                   28
       Number of spherical basis functions:                                   27
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s            44773.358078       1.202149
                                                      6717.199210       2.239250
                                                      1528.896033       3.789230
                                                       432.547466       5.729998
                                                       140.615052       7.113534
                                                        49.857637       6.030953
                                                        18.434975       2.128445

                          2       1    2s               86.533886       1.536501
                                                        26.624607       2.821403
                                                         4.495306      -2.560153

                          3       1    3s                2.103505       0.872313
                                                         1.010609       0.229953

                          4       1    3s                0.742244       0.569928

                          5       1    3s                0.216076       0.225874

                          6       1    2px             394.475036       9.456760
                                                        93.137683      12.171647
                                                        29.519609      12.964511
                                                        10.781664      10.221548
                                                         4.162657       5.124066
                          6       1    2py             394.475036       9.456760
                                                        93.137683      12.171647
                                                        29.519609      12.964511
                                                        10.781664      10.221548
                                                         4.162657       5.124066
                          6       1    2pz             394.475036       9.456760
                                                        93.137683      12.171647
                                                        29.519609      12.964511
                                                        10.781664      10.221548
                                                         4.162657       5.124066

                          7       1    3px               1.449932       2.267904
                          7       1    3py               1.449932       2.267904
                          7       1    3pz               1.449932       2.267904

                          8       1    3px               0.594929       0.744768
                          8       1    3py               0.594929       0.744768
                          8       1    3pz               0.594929       0.744768

                          9       1    3px               0.114679       0.095125
                          9       1    3py               0.114679       0.095125
                          9       1    3pz               0.114679       0.095125

                         10       1    3dx2              0.507409       0.502095
                         10       1    3dxy              0.507409       0.869655
                         10       1    3dxz              0.507409       0.869655
                         10       1    3dy2              0.507409       0.502095
                         10       1    3dyz              0.507409       0.869655
                         10       1    3dz2              0.507409       0.502095

                         11       1    3s                0.139987       0.163108

                         12       1    3s                0.068212       0.095128

                         12       2    4px               0.068212       0.049690
                         12       2    4py               0.068212       0.049690
                         12       2    4pz               0.068212       0.049690

     The atoms of this atomic kind are PAW atoms (GAPW):
       Hard Gaussian function radius:                                      1.512
       Rho0 radius:                                                        1.512
       Maximum GTO radius used for PAW projector construction:            24.566

     GAPW Soft Basis Set                                           pob-TZVP_soft

       Number of orbital shell sets:                                          12
       Number of orbital shells:                                              13
       Number of primitive Cartesian functions:                               11
       Number of Cartesian basis functions:                                   28
       Number of spherical basis functions:                                   27
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s         

                          2       1    2s         

                          3       1    3s                2.103505       0.872313
                                                         1.010609       0.229953

                          4       1    3s                0.742244       0.569928

                          5       1    3s                0.216076       0.225874

                          6       1    2px               4.162657       5.124066
                          6       1    2py               4.162657       5.124066
                          6       1    2pz               4.162657       5.124066

                          7       1    3px               1.449932       2.267904
                          7       1    3py               1.449932       2.267904
                          7       1    3pz               1.449932       2.267904

                          8       1    3px               0.594929       0.744768
                          8       1    3py               0.594929       0.744768
                          8       1    3pz               0.594929       0.744768

                          9       1    3px               0.114679       0.095125
                          9       1    3py               0.114679       0.095125
                          9       1    3pz               0.114679       0.095125

                         10       1    3dx2              0.507409       0.502095
                         10       1    3dxy              0.507409       0.869655
                         10       1    3dxz              0.507409       0.869655
                         10       1    3dy2              0.507409       0.502095
                         10       1    3dyz              0.507409       0.869655
                         10       1    3dz2              0.507409       0.502095

                         11       1    3s                0.139987       0.163108

                         12       1    3s                0.068212       0.095128

                         12       2    4px               0.068212       0.049690
                         12       2    4py               0.068212       0.049690
                         12       2    4pz               0.068212       0.049690

     AE Potential information for                                            ALL

       Description:                                       All-electron potential
                                          Krack, Parrinello, PCCP 2, 2105 (2000)

       Gaussian exponent of the core charge distribution:               2.582645
       Electronic configuration (s p d ...):                           6   8   0


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   1
                             - Atoms:                                       1000
                             - Shell sets:                                 12000
                             - Shells:                                     13000
                             - Primitive Cartesian functions:              25000
                             - Cartesian basis functions:                  28000
                             - Spherical basis functions:                  27000

  Maximum angular momentum of the orbital basis functions:                     2


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Si  14    0.678860    0.678860    0.678860     14.0000      28.0855
       2     1 Si  14    2.036580    2.036580    4.752020     14.0000      28.0855
       3     1 Si  14    4.752020    2.036580    2.036580     14.0000      28.0855
       4     1 Si  14    2.036580    4.752020    2.036580     14.0000      28.0855
       5     1 Si  14    0.678860    3.394300    3.394300     14.0000      28.0855
       6     1 Si  14    3.394300    0.678860    3.394300     14.0000      28.0855
       7     1 Si  14    3.394300    3.394300    0.678860     14.0000      28.0855
       8     1 Si  14    4.752020    4.752020    4.752020     14.0000      28.0855
       9     1 Si  14    6.109740    0.678860    0.678860     14.0000      28.0855
      10     1 Si  14    7.467460    2.036580    4.752020     14.0000      28.0855
      11     1 Si  14   10.182900    2.036580    2.036580     14.0000      28.0855
      12     1 Si  14    7.467460    4.752020    2.036580     14.0000      28.0855
      13     1 Si  14    6.109740    3.394300    3.394300     14.0000      28.0855
      14     1 Si  14    8.825180    0.678860    3.394300     14.0000      28.0855
      15     1 Si  14    8.825180    3.394300    0.678860     14.0000      28.0855
      16     1 Si  14   10.182900    4.752020    4.752020     14.0000      28.0855
      17     1 Si  14   11.540620    0.678860    0.678860     14.0000      28.0855
      18     1 Si  14   12.898340    2.036580    4.752020     14.0000      28.0855
      19     1 Si  14   15.613780    2.036580    2.036580     14.0000      28.0855
      20     1 Si  14   12.898340    4.752020    2.036580     14.0000      28.0855
      21     1 Si  14   11.540620    3.394300    3.394300     14.0000      28.0855
      22     1 Si  14   14.256060    0.678860    3.394300     14.0000      28.0855
      23     1 Si  14   14.256060    3.394300    0.678860     14.0000      28.0855
      24     1 Si  14   15.613780    4.752020    4.752020     14.0000      28.0855
      25     1 Si  14   16.971500    0.678860    0.678860     14.0000      28.0855
      26     1 Si  14   18.329220    2.036580    4.752020     14.0000      28.0855
      27     1 Si  14   21.044660    2.036580    2.036580     14.0000      28.0855
      28     1 Si  14   18.329220    4.752020    2.036580     14.0000      28.0855
      29     1 Si  14   16.971500    3.394300    3.394300     14.0000      28.0855
      30     1 Si  14   19.686940    0.678860    3.394300     14.0000      28.0855
      31     1 Si  14   19.686940    3.394300    0.678860     14.0000      28.0855
      32     1 Si  14   21.044660    4.752020    4.752020     14.0000      28.0855
      33     1 Si  14   22.402380    0.678860    0.678860     14.0000      28.0855
      34     1 Si  14   23.760100    2.036580    4.752020     14.0000      28.0855
      35     1 Si  14   26.475540    2.036580    2.036580     14.0000      28.0855
      36     1 Si  14   23.760100    4.752020    2.036580     14.0000      28.0855
      37     1 Si  14   22.402380    3.394300    3.394300     14.0000      28.0855
      38     1 Si  14   25.117820    0.678860    3.394300     14.0000      28.0855
      39     1 Si  14   25.117820    3.394300    0.678860     14.0000      28.0855
      40     1 Si  14   26.475540    4.752020    4.752020     14.0000      28.0855
      41     1 Si  14    0.678860    6.109740    0.678860     14.0000      28.0855
      42     1 Si  14    2.036580    7.467460    4.752020     14.0000      28.0855
      43     1 Si  14    4.752020    7.467460    2.036580     14.0000      28.0855
      44     1 Si  14    2.036580   10.182900    2.036580     14.0000      28.0855
      45     1 Si  14    0.678860    8.825180    3.394300     14.0000      28.0855
      46     1 Si  14    3.394300    6.109740    3.394300     14.0000      28.0855
      47     1 Si  14    3.394300    8.825180    0.678860     14.0000      28.0855
      48     1 Si  14    4.752020   10.182900    4.752020     14.0000      28.0855
      49     1 Si  14    6.109740    6.109740    0.678860     14.0000      28.0855
      50     1 Si  14    7.467460    7.467460    4.752020     14.0000      28.0855
      51     1 Si  14   10.182900    7.467460    2.036580     14.0000      28.0855
      52     1 Si  14    7.467460   10.182900    2.036580     14.0000      28.0855
      53     1 Si  14    6.109740    8.825180    3.394300     14.0000      28.0855
      54     1 Si  14    8.825180    6.109740    3.394300     14.0000      28.0855
      55     1 Si  14    8.825180    8.825180    0.678860     14.0000      28.0855
      56     1 Si  14   10.182900   10.182900    4.752020     14.0000      28.0855
      57     1 Si  14   11.540620    6.109740    0.678860     14.0000      28.0855
      58     1 Si  14   12.898340    7.467460    4.752020     14.0000      28.0855
      59     1 Si  14   15.613780    7.467460    2.036580     14.0000      28.0855
      60     1 Si  14   12.898340   10.182900    2.036580     14.0000      28.0855
      61     1 Si  14   11.540620    8.825180    3.394300     14.0000      28.0855
      62     1 Si  14   14.256060    6.109740    3.394300     14.0000      28.0855
      63     1 Si  14   14.256060    8.825180    0.678860     14.0000      28.0855
      64     1 Si  14   15.613780   10.182900    4.752020     14.0000      28.0855
      65     1 Si  14   16.971500    6.109740    0.678860     14.0000      28.0855
      66     1 Si  14   18.329220    7.467460    4.752020     14.0000      28.0855
      67     1 Si  14   21.044660    7.467460    2.036580     14.0000      28.0855
      68     1 Si  14   18.329220   10.182900    2.036580     14.0000      28.0855
      69     1 Si  14   16.971500    8.825180    3.394300     14.0000      28.0855
      70     1 Si  14   19.686940    6.109740    3.394300     14.0000      28.0855
      71     1 Si  14   19.686940    8.825180    0.678860     14.0000      28.0855
      72     1 Si  14   21.044660   10.182900    4.752020     14.0000      28.0855
      73     1 Si  14   22.402380    6.109740    0.678860     14.0000      28.0855
      74     1 Si  14   23.760100    7.467460    4.752020     14.0000      28.0855
      75     1 Si  14   26.475540    7.467460    2.036580     14.0000      28.0855
      76     1 Si  14   23.760100   10.182900    2.036580     14.0000      28.0855
      77     1 Si  14   22.402380    8.825180    3.394300     14.0000      28.0855
      78     1 Si  14   25.117820    6.109740    3.394300     14.0000      28.0855
      79     1 Si  14   25.117820    8.825180    0.678860     14.0000      28.0855
      80     1 Si  14   26.475540   10.182900    4.752020     14.0000      28.0855
      81     1 Si  14    0.678860   11.540620    0.678860     14.0000      28.0855
      82     1 Si  14    2.036580   12.898340    4.752020     14.0000      28.0855
      83     1 Si  14    4.752020   12.898340    2.036580     14.0000      28.0855
      84     1 Si  14    2.036580   15.613780    2.036580     14.0000      28.0855
      85     1 Si  14    0.678860   14.256060    3.394300     14.0000      28.0855
      86     1 Si  14    3.394300   11.540620    3.394300     14.0000      28.0855
      87     1 Si  14    3.394300   14.256060    0.678860     14.0000      28.0855
      88     1 Si  14    4.752020   15.613780    4.752020     14.0000      28.0855
      89     1 Si  14    6.109740   11.540620    0.678860     14.0000      28.0855
      90     1 Si  14    7.467460   12.898340    4.752020     14.0000      28.0855
      91     1 Si  14   10.182900   12.898340    2.036580     14.0000      28.0855
      92     1 Si  14    7.467460   15.613780    2.036580     14.0000      28.0855
      93     1 Si  14    6.109740   14.256060    3.394300     14.0000      28.0855
      94     1 Si  14    8.825180   11.540620    3.394300     14.0000      28.0855
      95     1 Si  14    8.825180   14.256060    0.678860     14.0000      28.0855
      96     1 Si  14   10.182900   15.613780    4.752020     14.0000      28.0855
      97     1 Si  14   11.540620   11.540620    0.678860     14.0000      28.0855
      98     1 Si  14   12.898340   12.898340    4.752020     14.0000      28.0855
      99     1 Si  14   15.613780   12.898340    2.036580     14.0000      28.0855
     100     1 Si  14   12.898340   15.613780    2.036580     14.0000      28.0855
     101     1 Si  14   11.540620   14.256060    3.394300     14.0000      28.0855
     102     1 Si  14   14.256060   11.540620    3.394300     14.0000      28.0855
     103     1 Si  14   14.256060   14.256060    0.678860     14.0000      28.0855
     104     1 Si  14   15.613780   15.613780    4.752020     14.0000      28.0855
     105     1 Si  14   16.971500   11.540620    0.678860     14.0000      28.0855
     106     1 Si  14   18.329220   12.898340    4.752020     14.0000      28.0855
     107     1 Si  14   21.044660   12.898340    2.036580     14.0000      28.0855
     108     1 Si  14   18.329220   15.613780    2.036580     14.0000      28.0855
     109     1 Si  14   16.971500   14.256060    3.394300     14.0000      28.0855
     110     1 Si  14   19.686940   11.540620    3.394300     14.0000      28.0855
     111     1 Si  14   19.686940   14.256060    0.678860     14.0000      28.0855
     112     1 Si  14   21.044660   15.613780    4.752020     14.0000      28.0855
     113     1 Si  14   22.402380   11.540620    0.678860     14.0000      28.0855
     114     1 Si  14   23.760100   12.898340    4.752020     14.0000      28.0855
     115     1 Si  14   26.475540   12.898340    2.036580     14.0000      28.0855
     116     1 Si  14   23.760100   15.613780    2.036580     14.0000      28.0855
     117     1 Si  14   22.402380   14.256060    3.394300     14.0000      28.0855
     118     1 Si  14   25.117820   11.540620    3.394300     14.0000      28.0855
     119     1 Si  14   25.117820   14.256060    0.678860     14.0000      28.0855
     120     1 Si  14   26.475540   15.613780    4.752020     14.0000      28.0855
     121     1 Si  14    0.678860   16.971500    0.678860     14.0000      28.0855
     122     1 Si  14    2.036580   18.329220    4.752020     14.0000      28.0855
     123     1 Si  14    4.752020   18.329220    2.036580     14.0000      28.0855
     124     1 Si  14    2.036580   21.044660    2.036580     14.0000      28.0855
     125     1 Si  14    0.678860   19.686940    3.394300     14.0000      28.0855
     126     1 Si  14    3.394300   16.971500    3.394300     14.0000      28.0855
     127     1 Si  14    3.394300   19.686940    0.678860     14.0000      28.0855
     128     1 Si  14    4.752020   21.044660    4.752020     14.0000      28.0855
     129     1 Si  14    6.109740   16.971500    0.678860     14.0000      28.0855
     130     1 Si  14    7.467460   18.329220    4.752020     14.0000      28.0855
     131     1 Si  14   10.182900   18.329220    2.036580     14.0000      28.0855
     132     1 Si  14    7.467460   21.044660    2.036580     14.0000      28.0855
     133     1 Si  14    6.109740   19.686940    3.394300     14.0000      28.0855
     134     1 Si  14    8.825180   16.971500    3.394300     14.0000      28.0855
     135     1 Si  14    8.825180   19.686940    0.678860     14.0000      28.0855
     136     1 Si  14   10.182900   21.044660    4.752020     14.0000      28.0855
     137     1 Si  14   11.540620   16.971500    0.678860     14.0000      28.0855
     138     1 Si  14   12.898340   18.329220    4.752020     14.0000      28.0855
     139     1 Si  14   15.613780   18.329220    2.036580     14.0000      28.0855
     140     1 Si  14   12.898340   21.044660    2.036580     14.0000      28.0855
     141     1 Si  14   11.540620   19.686940    3.394300     14.0000      28.0855
     142     1 Si  14   14.256060   16.971500    3.394300     14.0000      28.0855
     143     1 Si  14   14.256060   19.686940    0.678860     14.0000      28.0855
     144     1 Si  14   15.613780   21.044660    4.752020     14.0000      28.0855
     145     1 Si  14   16.971500   16.971500    0.678860     14.0000      28.0855
     146     1 Si  14   18.329220   18.329220    4.752020     14.0000      28.0855
     147     1 Si  14   21.044660   18.329220    2.036580     14.0000      28.0855
     148     1 Si  14   18.329220   21.044660    2.036580     14.0000      28.0855
     149     1 Si  14   16.971500   19.686940    3.394300     14.0000      28.0855
     150     1 Si  14   19.686940   16.971500    3.394300     14.0000      28.0855
     151     1 Si  14   19.686940   19.686940    0.678860     14.0000      28.0855
     152     1 Si  14   21.044660   21.044660    4.752020     14.0000      28.0855
     153     1 Si  14   22.402380   16.971500    0.678860     14.0000      28.0855
     154     1 Si  14   23.760100   18.329220    4.752020     14.0000      28.0855
     155     1 Si  14   26.475540   18.329220    2.036580     14.0000      28.0855
     156     1 Si  14   23.760100   21.044660    2.036580     14.0000      28.0855
     157     1 Si  14   22.402380   19.686940    3.394300     14.0000      28.0855
     158     1 Si  14   25.117820   16.971500    3.394300     14.0000      28.0855
     159     1 Si  14   25.117820   19.686940    0.678860     14.0000      28.0855
     160     1 Si  14   26.475540   21.044660    4.752020     14.0000      28.0855
     161     1 Si  14    0.678860   22.402380    0.678860     14.0000      28.0855
     162     1 Si  14    2.036580   23.760100    4.752020     14.0000      28.0855
     163     1 Si  14    4.752020   23.760100    2.036580     14.0000      28.0855
     164     1 Si  14    2.036580   26.475540    2.036580     14.0000      28.0855
     165     1 Si  14    0.678860   25.117820    3.394300     14.0000      28.0855
     166     1 Si  14    3.394300   22.402380    3.394300     14.0000      28.0855
     167     1 Si  14    3.394300   25.117820    0.678860     14.0000      28.0855
     168     1 Si  14    4.752020   26.475540    4.752020     14.0000      28.0855
     169     1 Si  14    6.109740   22.402380    0.678860     14.0000      28.0855
     170     1 Si  14    7.467460   23.760100    4.752020     14.0000      28.0855
     171     1 Si  14   10.182900   23.760100    2.036580     14.0000      28.0855
     172     1 Si  14    7.467460   26.475540    2.036580     14.0000      28.0855
     173     1 Si  14    6.109740   25.117820    3.394300     14.0000      28.0855
     174     1 Si  14    8.825180   22.402380    3.394300     14.0000      28.0855
     175     1 Si  14    8.825180   25.117820    0.678860     14.0000      28.0855
     176     1 Si  14   10.182900   26.475540    4.752020     14.0000      28.0855
     177     1 Si  14   11.540620   22.402380    0.678860     14.0000      28.0855
     178     1 Si  14   12.898340   23.760100    4.752020     14.0000      28.0855
     179     1 Si  14   15.613780   23.760100    2.036580     14.0000      28.0855
     180     1 Si  14   12.898340   26.475540    2.036580     14.0000      28.0855
     181     1 Si  14   11.540620   25.117820    3.394300     14.0000      28.0855
     182     1 Si  14   14.256060   22.402380    3.394300     14.0000      28.0855
     183     1 Si  14   14.256060   25.117820    0.678860     14.0000      28.0855
     184     1 Si  14   15.613780   26.475540    4.752020     14.0000      28.0855
     185     1 Si  14   16.971500   22.402380    0.678860     14.0000      28.0855
     186     1 Si  14   18.329220   23.760100    4.752020     14.0000      28.0855
     187     1 Si  14   21.044660   23.760100    2.036580     14.0000      28.0855
     188     1 Si  14   18.329220   26.475540    2.036580     14.0000      28.0855
     189     1 Si  14   16.971500   25.117820    3.394300     14.0000      28.0855
     190     1 Si  14   19.686940   22.402380    3.394300     14.0000      28.0855
     191     1 Si  14   19.686940   25.117820    0.678860     14.0000      28.0855
     192     1 Si  14   21.044660   26.475540    4.752020     14.0000      28.0855
     193     1 Si  14   22.402380   22.402380    0.678860     14.0000      28.0855
     194     1 Si  14   23.760100   23.760100    4.752020     14.0000      28.0855
     195     1 Si  14   26.475540   23.760100    2.036580     14.0000      28.0855
     196     1 Si  14   23.760100   26.475540    2.036580     14.0000      28.0855
     197     1 Si  14   22.402380   25.117820    3.394300     14.0000      28.0855
     198     1 Si  14   25.117820   22.402380    3.394300     14.0000      28.0855
     199     1 Si  14   25.117820   25.117820    0.678860     14.0000      28.0855
     200     1 Si  14   26.475540   26.475540    4.752020     14.0000      28.0855
     201     1 Si  14    0.678860    0.678860    6.109740     14.0000      28.0855
     202     1 Si  14    2.036580    2.036580   10.182900     14.0000      28.0855
     203     1 Si  14    4.752020    2.036580    7.467460     14.0000      28.0855
     204     1 Si  14    2.036580    4.752020    7.467460     14.0000      28.0855
     205     1 Si  14    0.678860    3.394300    8.825180     14.0000      28.0855
     206     1 Si  14    3.394300    0.678860    8.825180     14.0000      28.0855
     207     1 Si  14    3.394300    3.394300    6.109740     14.0000      28.0855
     208     1 Si  14    4.752020    4.752020   10.182900     14.0000      28.0855
     209     1 Si  14    6.109740    0.678860    6.109740     14.0000      28.0855
     210     1 Si  14    7.467460    2.036580   10.182900     14.0000      28.0855
     211     1 Si  14   10.182900    2.036580    7.467460     14.0000      28.0855
     212     1 Si  14    7.467460    4.752020    7.467460     14.0000      28.0855
     213     1 Si  14    6.109740    3.394300    8.825180     14.0000      28.0855
     214     1 Si  14    8.825180    0.678860    8.825180     14.0000      28.0855
     215     1 Si  14    8.825180    3.394300    6.109740     14.0000      28.0855
     216     1 Si  14   10.182900    4.752020   10.182900     14.0000      28.0855
     217     1 Si  14   11.540620    0.678860    6.109740     14.0000      28.0855
     218     1 Si  14   12.898340    2.036580   10.182900     14.0000      28.0855
     219     1 Si  14   15.613780    2.036580    7.467460     14.0000      28.0855
     220     1 Si  14   12.898340    4.752020    7.467460     14.0000      28.0855
     221     1 Si  14   11.540620    3.394300    8.825180     14.0000      28.0855
     222     1 Si  14   14.256060    0.678860    8.825180     14.0000      28.0855
     223     1 Si  14   14.256060    3.394300    6.109740     14.0000      28.0855
     224     1 Si  14   15.613780    4.752020   10.182900     14.0000      28.0855
     225     1 Si  14   16.971500    0.678860    6.109740     14.0000      28.0855
     226     1 Si  14   18.329220    2.036580   10.182900     14.0000      28.0855
     227     1 Si  14   21.044660    2.036580    7.467460     14.0000      28.0855
     228     1 Si  14   18.329220    4.752020    7.467460     14.0000      28.0855
     229     1 Si  14   16.971500    3.394300    8.825180     14.0000      28.0855
     230     1 Si  14   19.686940    0.678860    8.825180     14.0000      28.0855
     231     1 Si  14   19.686940    3.394300    6.109740     14.0000      28.0855
     232     1 Si  14   21.044660    4.752020   10.182900     14.0000      28.0855
     233     1 Si  14   22.402380    0.678860    6.109740     14.0000      28.0855
     234     1 Si  14   23.760100    2.036580   10.182900     14.0000      28.0855
     235     1 Si  14   26.475540    2.036580    7.467460     14.0000      28.0855
     236     1 Si  14   23.760100    4.752020    7.467460     14.0000      28.0855
     237     1 Si  14   22.402380    3.394300    8.825180     14.0000      28.0855
     238     1 Si  14   25.117820    0.678860    8.825180     14.0000      28.0855
     239     1 Si  14   25.117820    3.394300    6.109740     14.0000      28.0855
     240     1 Si  14   26.475540    4.752020   10.182900     14.0000      28.0855
     241     1 Si  14    0.678860    6.109740    6.109740     14.0000      28.0855
     242     1 Si  14    2.036580    7.467460   10.182900     14.0000      28.0855
     243     1 Si  14    4.752020    7.467460    7.467460     14.0000      28.0855
     244     1 Si  14    2.036580   10.182900    7.467460     14.0000      28.0855
     245     1 Si  14    0.678860    8.825180    8.825180     14.0000      28.0855
     246     1 Si  14    3.394300    6.109740    8.825180     14.0000      28.0855
     247     1 Si  14    3.394300    8.825180    6.109740     14.0000      28.0855
     248     1 Si  14    4.752020   10.182900   10.182900     14.0000      28.0855
     249     1 Si  14    6.109740    6.109740    6.109740     14.0000      28.0855
     250     1 Si  14    7.467460    7.467460   10.182900     14.0000      28.0855
     251     1 Si  14   10.182900    7.467460    7.467460     14.0000      28.0855
     252     1 Si  14    7.467460   10.182900    7.467460     14.0000      28.0855
     253     1 Si  14    6.109740    8.825180    8.825180     14.0000      28.0855
     254     1 Si  14    8.825180    6.109740    8.825180     14.0000      28.0855
     255     1 Si  14    8.825180    8.825180    6.109740     14.0000      28.0855
     256     1 Si  14   10.182900   10.182900   10.182900     14.0000      28.0855
     257     1 Si  14   11.540620    6.109740    6.109740     14.0000      28.0855
     258     1 Si  14   12.898340    7.467460   10.182900     14.0000      28.0855
     259     1 Si  14   15.613780    7.467460    7.467460     14.0000      28.0855
     260     1 Si  14   12.898340   10.182900    7.467460     14.0000      28.0855
     261     1 Si  14   11.540620    8.825180    8.825180     14.0000      28.0855
     262     1 Si  14   14.256060    6.109740    8.825180     14.0000      28.0855
     263     1 Si  14   14.256060    8.825180    6.109740     14.0000      28.0855
     264     1 Si  14   15.613780   10.182900   10.182900     14.0000      28.0855
     265     1 Si  14   16.971500    6.109740    6.109740     14.0000      28.0855
     266     1 Si  14   18.329220    7.467460   10.182900     14.0000      28.0855
     267     1 Si  14   21.044660    7.467460    7.467460     14.0000      28.0855
     268     1 Si  14   18.329220   10.182900    7.467460     14.0000      28.0855
     269     1 Si  14   16.971500    8.825180    8.825180     14.0000      28.0855
     270     1 Si  14   19.686940    6.109740    8.825180     14.0000      28.0855
     271     1 Si  14   19.686940    8.825180    6.109740     14.0000      28.0855
     272     1 Si  14   21.044660   10.182900   10.182900     14.0000      28.0855
     273     1 Si  14   22.402380    6.109740    6.109740     14.0000      28.0855
     274     1 Si  14   23.760100    7.467460   10.182900     14.0000      28.0855
     275     1 Si  14   26.475540    7.467460    7.467460     14.0000      28.0855
     276     1 Si  14   23.760100   10.182900    7.467460     14.0000      28.0855
     277     1 Si  14   22.402380    8.825180    8.825180     14.0000      28.0855
     278     1 Si  14   25.117820    6.109740    8.825180     14.0000      28.0855
     279     1 Si  14   25.117820    8.825180    6.109740     14.0000      28.0855
     280     1 Si  14   26.475540   10.182900   10.182900     14.0000      28.0855
     281     1 Si  14    0.678860   11.540620    6.109740     14.0000      28.0855
     282     1 Si  14    2.036580   12.898340   10.182900     14.0000      28.0855
     283     1 Si  14    4.752020   12.898340    7.467460     14.0000      28.0855
     284     1 Si  14    2.036580   15.613780    7.467460     14.0000      28.0855
     285     1 Si  14    0.678860   14.256060    8.825180     14.0000      28.0855
     286     1 Si  14    3.394300   11.540620    8.825180     14.0000      28.0855
     287     1 Si  14    3.394300   14.256060    6.109740     14.0000      28.0855
     288     1 Si  14    4.752020   15.613780   10.182900     14.0000      28.0855
     289     1 Si  14    6.109740   11.540620    6.109740     14.0000      28.0855
     290     1 Si  14    7.467460   12.898340   10.182900     14.0000      28.0855
     291     1 Si  14   10.182900   12.898340    7.467460     14.0000      28.0855
     292     1 Si  14    7.467460   15.613780    7.467460     14.0000      28.0855
     293     1 Si  14    6.109740   14.256060    8.825180     14.0000      28.0855
     294     1 Si  14    8.825180   11.540620    8.825180     14.0000      28.0855
     295     1 Si  14    8.825180   14.256060    6.109740     14.0000      28.0855
     296     1 Si  14   10.182900   15.613780   10.182900     14.0000      28.0855
     297     1 Si  14   11.540620   11.540620    6.109740     14.0000      28.0855
     298     1 Si  14   12.898340   12.898340   10.182900     14.0000      28.0855
     299     1 Si  14   15.613780   12.898340    7.467460     14.0000      28.0855
     300     1 Si  14   12.898340   15.613780    7.467460     14.0000      28.0855
     301     1 Si  14   11.540620   14.256060    8.825180     14.0000      28.0855
     302     1 Si  14   14.256060   11.540620    8.825180     14.0000      28.0855
     303     1 Si  14   14.256060   14.256060    6.109740     14.0000      28.0855
     304     1 Si  14   15.613780   15.613780   10.182900     14.0000      28.0855
     305     1 Si  14   16.971500   11.540620    6.109740     14.0000      28.0855
     306     1 Si  14   18.329220   12.898340   10.182900     14.0000      28.0855
     307     1 Si  14   21.044660   12.898340    7.467460     14.0000      28.0855
     308     1 Si  14   18.329220   15.613780    7.467460     14.0000      28.0855
     309     1 Si  14   16.971500   14.256060    8.825180     14.0000      28.0855
     310     1 Si  14   19.686940   11.540620    8.825180     14.0000      28.0855
     311     1 Si  14   19.686940   14.256060    6.109740     14.0000      28.0855
     312     1 Si  14   21.044660   15.613780   10.182900     14.0000      28.0855
     313     1 Si  14   22.402380   11.540620    6.109740     14.0000      28.0855
     314     1 Si  14   23.760100   12.898340   10.182900     14.0000      28.0855
     315     1 Si  14   26.475540   12.898340    7.467460     14.0000      28.0855
     316     1 Si  14   23.760100   15.613780    7.467460     14.0000      28.0855
     317     1 Si  14   22.402380   14.256060    8.825180     14.0000      28.0855
     318     1 Si  14   25.117820   11.540620    8.825180     14.0000      28.0855
     319     1 Si  14   25.117820   14.256060    6.109740     14.0000      28.0855
     320     1 Si  14   26.475540   15.613780   10.182900     14.0000      28.0855
     321     1 Si  14    0.678860   16.971500    6.109740     14.0000      28.0855
     322     1 Si  14    2.036580   18.329220   10.182900     14.0000      28.0855
     323     1 Si  14    4.752020   18.329220    7.467460     14.0000      28.0855
     324     1 Si  14    2.036580   21.044660    7.467460     14.0000      28.0855
     325     1 Si  14    0.678860   19.686940    8.825180     14.0000      28.0855
     326     1 Si  14    3.394300   16.971500    8.825180     14.0000      28.0855
     327     1 Si  14    3.394300   19.686940    6.109740     14.0000      28.0855
     328     1 Si  14    4.752020   21.044660   10.182900     14.0000      28.0855
     329     1 Si  14    6.109740   16.971500    6.109740     14.0000      28.0855
     330     1 Si  14    7.467460   18.329220   10.182900     14.0000      28.0855
     331     1 Si  14   10.182900   18.329220    7.467460     14.0000      28.0855
     332     1 Si  14    7.467460   21.044660    7.467460     14.0000      28.0855
     333     1 Si  14    6.109740   19.686940    8.825180     14.0000      28.0855
     334     1 Si  14    8.825180   16.971500    8.825180     14.0000      28.0855
     335     1 Si  14    8.825180   19.686940    6.109740     14.0000      28.0855
     336     1 Si  14   10.182900   21.044660   10.182900     14.0000      28.0855
     337     1 Si  14   11.540620   16.971500    6.109740     14.0000      28.0855
     338     1 Si  14   12.898340   18.329220   10.182900     14.0000      28.0855
     339     1 Si  14   15.613780   18.329220    7.467460     14.0000      28.0855
     340     1 Si  14   12.898340   21.044660    7.467460     14.0000      28.0855
     341     1 Si  14   11.540620   19.686940    8.825180     14.0000      28.0855
     342     1 Si  14   14.256060   16.971500    8.825180     14.0000      28.0855
     343     1 Si  14   14.256060   19.686940    6.109740     14.0000      28.0855
     344     1 Si  14   15.613780   21.044660   10.182900     14.0000      28.0855
     345     1 Si  14   16.971500   16.971500    6.109740     14.0000      28.0855
     346     1 Si  14   18.329220   18.329220   10.182900     14.0000      28.0855
     347     1 Si  14   21.044660   18.329220    7.467460     14.0000      28.0855
     348     1 Si  14   18.329220   21.044660    7.467460     14.0000      28.0855
     349     1 Si  14   16.971500   19.686940    8.825180     14.0000      28.0855
     350     1 Si  14   19.686940   16.971500    8.825180     14.0000      28.0855
     351     1 Si  14   19.686940   19.686940    6.109740     14.0000      28.0855
     352     1 Si  14   21.044660   21.044660   10.182900     14.0000      28.0855
     353     1 Si  14   22.402380   16.971500    6.109740     14.0000      28.0855
     354     1 Si  14   23.760100   18.329220   10.182900     14.0000      28.0855
     355     1 Si  14   26.475540   18.329220    7.467460     14.0000      28.0855
     356     1 Si  14   23.760100   21.044660    7.467460     14.0000      28.0855
     357     1 Si  14   22.402380   19.686940    8.825180     14.0000      28.0855
     358     1 Si  14   25.117820   16.971500    8.825180     14.0000      28.0855
     359     1 Si  14   25.117820   19.686940    6.109740     14.0000      28.0855
     360     1 Si  14   26.475540   21.044660   10.182900     14.0000      28.0855
     361     1 Si  14    0.678860   22.402380    6.109740     14.0000      28.0855
     362     1 Si  14    2.036580   23.760100   10.182900     14.0000      28.0855
     363     1 Si  14    4.752020   23.760100    7.467460     14.0000      28.0855
     364     1 Si  14    2.036580   26.475540    7.467460     14.0000      28.0855
     365     1 Si  14    0.678860   25.117820    8.825180     14.0000      28.0855
     366     1 Si  14    3.394300   22.402380    8.825180     14.0000      28.0855
     367     1 Si  14    3.394300   25.117820    6.109740     14.0000      28.0855
     368     1 Si  14    4.752020   26.475540   10.182900     14.0000      28.0855
     369     1 Si  14    6.109740   22.402380    6.109740     14.0000      28.0855
     370     1 Si  14    7.467460   23.760100   10.182900     14.0000      28.0855
     371     1 Si  14   10.182900   23.760100    7.467460     14.0000      28.0855
     372     1 Si  14    7.467460   26.475540    7.467460     14.0000      28.0855
     373     1 Si  14    6.109740   25.117820    8.825180     14.0000      28.0855
     374     1 Si  14    8.825180   22.402380    8.825180     14.0000      28.0855
     375     1 Si  14    8.825180   25.117820    6.109740     14.0000      28.0855
     376     1 Si  14   10.182900   26.475540   10.182900     14.0000      28.0855
     377     1 Si  14   11.540620   22.402380    6.109740     14.0000      28.0855
     378     1 Si  14   12.898340   23.760100   10.182900     14.0000      28.0855
     379     1 Si  14   15.613780   23.760100    7.467460     14.0000      28.0855
     380     1 Si  14   12.898340   26.475540    7.467460     14.0000      28.0855
     381     1 Si  14   11.540620   25.117820    8.825180     14.0000      28.0855
     382     1 Si  14   14.256060   22.402380    8.825180     14.0000      28.0855
     383     1 Si  14   14.256060   25.117820    6.109740     14.0000      28.0855
     384     1 Si  14   15.613780   26.475540   10.182900     14.0000      28.0855
     385     1 Si  14   16.971500   22.402380    6.109740     14.0000      28.0855
     386     1 Si  14   18.329220   23.760100   10.182900     14.0000      28.0855
     387     1 Si  14   21.044660   23.760100    7.467460     14.0000      28.0855
     388     1 Si  14   18.329220   26.475540    7.467460     14.0000      28.0855
     389     1 Si  14   16.971500   25.117820    8.825180     14.0000      28.0855
     390     1 Si  14   19.686940   22.402380    8.825180     14.0000      28.0855
     391     1 Si  14   19.686940   25.117820    6.109740     14.0000      28.0855
     392     1 Si  14   21.044660   26.475540   10.182900     14.0000      28.0855
     393     1 Si  14   22.402380   22.402380    6.109740     14.0000      28.0855
     394     1 Si  14   23.760100   23.760100   10.182900     14.0000      28.0855
     395     1 Si  14   26.475540   23.760100    7.467460     14.0000      28.0855
     396     1 Si  14   23.760100   26.475540    7.467460     14.0000      28.0855
     397     1 Si  14   22.402380   25.117820    8.825180     14.0000      28.0855
     398     1 Si  14   25.117820   22.402380    8.825180     14.0000      28.0855
     399     1 Si  14   25.117820   25.117820    6.109740     14.0000      28.0855
     400     1 Si  14   26.475540   26.475540   10.182900     14.0000      28.0855
     401     1 Si  14    0.678860    0.678860   11.540620     14.0000      28.0855
     402     1 Si  14    2.036580    2.036580   15.613780     14.0000      28.0855
     403     1 Si  14    4.752020    2.036580   12.898340     14.0000      28.0855
     404     1 Si  14    2.036580    4.752020   12.898340     14.0000      28.0855
     405     1 Si  14    0.678860    3.394300   14.256060     14.0000      28.0855
     406     1 Si  14    3.394300    0.678860   14.256060     14.0000      28.0855
     407     1 Si  14    3.394300    3.394300   11.540620     14.0000      28.0855
     408     1 Si  14    4.752020    4.752020   15.613780     14.0000      28.0855
     409     1 Si  14    6.109740    0.678860   11.540620     14.0000      28.0855
     410     1 Si  14    7.467460    2.036580   15.613780     14.0000      28.0855
     411     1 Si  14   10.182900    2.036580   12.898340     14.0000      28.0855
     412     1 Si  14    7.467460    4.752020   12.898340     14.0000      28.0855
     413     1 Si  14    6.109740    3.394300   14.256060     14.0000      28.0855
     414     1 Si  14    8.825180    0.678860   14.256060     14.0000      28.0855
     415     1 Si  14    8.825180    3.394300   11.540620     14.0000      28.0855
     416     1 Si  14   10.182900    4.752020   15.613780     14.0000      28.0855
     417     1 Si  14   11.540620    0.678860   11.540620     14.0000      28.0855
     418     1 Si  14   12.898340    2.036580   15.613780     14.0000      28.0855
     419     1 Si  14   15.613780    2.036580   12.898340     14.0000      28.0855
     420     1 Si  14   12.898340    4.752020   12.898340     14.0000      28.0855
     421     1 Si  14   11.540620    3.394300   14.256060     14.0000      28.0855
     422     1 Si  14   14.256060    0.678860   14.256060     14.0000      28.0855
     423     1 Si  14   14.256060    3.394300   11.540620     14.0000      28.0855
     424     1 Si  14   15.613780    4.752020   15.613780     14.0000      28.0855
     425     1 Si  14   16.971500    0.678860   11.540620     14.0000      28.0855
     426     1 Si  14   18.329220    2.036580   15.613780     14.0000      28.0855
     427     1 Si  14   21.044660    2.036580   12.898340     14.0000      28.0855
     428     1 Si  14   18.329220    4.752020   12.898340     14.0000      28.0855
     429     1 Si  14   16.971500    3.394300   14.256060     14.0000      28.0855
     430     1 Si  14   19.686940    0.678860   14.256060     14.0000      28.0855
     431     1 Si  14   19.686940    3.394300   11.540620     14.0000      28.0855
     432     1 Si  14   21.044660    4.752020   15.613780     14.0000      28.0855
     433     1 Si  14   22.402380    0.678860   11.540620     14.0000      28.0855
     434     1 Si  14   23.760100    2.036580   15.613780     14.0000      28.0855
     435     1 Si  14   26.475540    2.036580   12.898340     14.0000      28.0855
     436     1 Si  14   23.760100    4.752020   12.898340     14.0000      28.0855
     437     1 Si  14   22.402380    3.394300   14.256060     14.0000      28.0855
     438     1 Si  14   25.117820    0.678860   14.256060     14.0000      28.0855
     439     1 Si  14   25.117820    3.394300   11.540620     14.0000      28.0855
     440     1 Si  14   26.475540    4.752020   15.613780     14.0000      28.0855
     441     1 Si  14    0.678860    6.109740   11.540620     14.0000      28.0855
     442     1 Si  14    2.036580    7.467460   15.613780     14.0000      28.0855
     443     1 Si  14    4.752020    7.467460   12.898340     14.0000      28.0855
     444     1 Si  14    2.036580   10.182900   12.898340     14.0000      28.0855
     445     1 Si  14    0.678860    8.825180   14.256060     14.0000      28.0855
     446     1 Si  14    3.394300    6.109740   14.256060     14.0000      28.0855
     447     1 Si  14    3.394300    8.825180   11.540620     14.0000      28.0855
     448     1 Si  14    4.752020   10.182900   15.613780     14.0000      28.0855
     449     1 Si  14    6.109740    6.109740   11.540620     14.0000      28.0855
     450     1 Si  14    7.467460    7.467460   15.613780     14.0000      28.0855
     451     1 Si  14   10.182900    7.467460   12.898340     14.0000      28.0855
     452     1 Si  14    7.467460   10.182900   12.898340     14.0000      28.0855
     453     1 Si  14    6.109740    8.825180   14.256060     14.0000      28.0855
     454     1 Si  14    8.825180    6.109740   14.256060     14.0000      28.0855
     455     1 Si  14    8.825180    8.825180   11.540620     14.0000      28.0855
     456     1 Si  14   10.182900   10.182900   15.613780     14.0000      28.0855
     457     1 Si  14   11.540620    6.109740   11.540620     14.0000      28.0855
     458     1 Si  14   12.898340    7.467460   15.613780     14.0000      28.0855
     459     1 Si  14   15.613780    7.467460   12.898340     14.0000      28.0855
     460     1 Si  14   12.898340   10.182900   12.898340     14.0000      28.0855
     461     1 Si  14   11.540620    8.825180   14.256060     14.0000      28.0855
     462     1 Si  14   14.256060    6.109740   14.256060     14.0000      28.0855
     463     1 Si  14   14.256060    8.825180   11.540620     14.0000      28.0855
     464     1 Si  14   15.613780   10.182900   15.613780     14.0000      28.0855
     465     1 Si  14   16.971500    6.109740   11.540620     14.0000      28.0855
     466     1 Si  14   18.329220    7.467460   15.613780     14.0000      28.0855
     467     1 Si  14   21.044660    7.467460   12.898340     14.0000      28.0855
     468     1 Si  14   18.329220   10.182900   12.898340     14.0000      28.0855
     469     1 Si  14   16.971500    8.825180   14.256060     14.0000      28.0855
     470     1 Si  14   19.686940    6.109740   14.256060     14.0000      28.0855
     471     1 Si  14   19.686940    8.825180   11.540620     14.0000      28.0855
     472     1 Si  14   21.044660   10.182900   15.613780     14.0000      28.0855
     473     1 Si  14   22.402380    6.109740   11.540620     14.0000      28.0855
     474     1 Si  14   23.760100    7.467460   15.613780     14.0000      28.0855
     475     1 Si  14   26.475540    7.467460   12.898340     14.0000      28.0855
     476     1 Si  14   23.760100   10.182900   12.898340     14.0000      28.0855
     477     1 Si  14   22.402380    8.825180   14.256060     14.0000      28.0855
     478     1 Si  14   25.117820    6.109740   14.256060     14.0000      28.0855
     479     1 Si  14   25.117820    8.825180   11.540620     14.0000      28.0855
     480     1 Si  14   26.475540   10.182900   15.613780     14.0000      28.0855
     481     1 Si  14    0.678860   11.540620   11.540620     14.0000      28.0855
     482     1 Si  14    2.036580   12.898340   15.613780     14.0000      28.0855
     483     1 Si  14    4.752020   12.898340   12.898340     14.0000      28.0855
     484     1 Si  14    2.036580   15.613780   12.898340     14.0000      28.0855
     485     1 Si  14    0.678860   14.256060   14.256060     14.0000      28.0855
     486     1 Si  14    3.394300   11.540620   14.256060     14.0000      28.0855
     487     1 Si  14    3.394300   14.256060   11.540620     14.0000      28.0855
     488     1 Si  14    4.752020   15.613780   15.613780     14.0000      28.0855
     489     1 Si  14    6.109740   11.540620   11.540620     14.0000      28.0855
     490     1 Si  14    7.467460   12.898340   15.613780     14.0000      28.0855
     491     1 Si  14   10.182900   12.898340   12.898340     14.0000      28.0855
     492     1 Si  14    7.467460   15.613780   12.898340     14.0000      28.0855
     493     1 Si  14    6.109740   14.256060   14.256060     14.0000      28.0855
     494     1 Si  14    8.825180   11.540620   14.256060     14.0000      28.0855
     495     1 Si  14    8.825180   14.256060   11.540620     14.0000      28.0855
     496     1 Si  14   10.182900   15.613780   15.613780     14.0000      28.0855
     497     1 Si  14   11.540620   11.540620   11.540620     14.0000      28.0855
     498     1 Si  14   12.898340   12.898340   15.613780     14.0000      28.0855
     499     1 Si  14   15.613780   12.898340   12.898340     14.0000      28.0855
     500     1 Si  14   12.898340   15.613780   12.898340     14.0000      28.0855
     501     1 Si  14   11.540620   14.256060   14.256060     14.0000      28.0855
     502     1 Si  14   14.256060   11.540620   14.256060     14.0000      28.0855
     503     1 Si  14   14.256060   14.256060   11.540620     14.0000      28.0855
     504     1 Si  14   15.613780   15.613780   15.613780     14.0000      28.0855
     505     1 Si  14   16.971500   11.540620   11.540620     14.0000      28.0855
     506     1 Si  14   18.329220   12.898340   15.613780     14.0000      28.0855
     507     1 Si  14   21.044660   12.898340   12.898340     14.0000      28.0855
     508     1 Si  14   18.329220   15.613780   12.898340     14.0000      28.0855
     509     1 Si  14   16.971500   14.256060   14.256060     14.0000      28.0855
     510     1 Si  14   19.686940   11.540620   14.256060     14.0000      28.0855
     511     1 Si  14   19.686940   14.256060   11.540620     14.0000      28.0855
     512     1 Si  14   21.044660   15.613780   15.613780     14.0000      28.0855
     513     1 Si  14   22.402380   11.540620   11.540620     14.0000      28.0855
     514     1 Si  14   23.760100   12.898340   15.613780     14.0000      28.0855
     515     1 Si  14   26.475540   12.898340   12.898340     14.0000      28.0855
     516     1 Si  14   23.760100   15.613780   12.898340     14.0000      28.0855
     517     1 Si  14   22.402380   14.256060   14.256060     14.0000      28.0855
     518     1 Si  14   25.117820   11.540620   14.256060     14.0000      28.0855
     519     1 Si  14   25.117820   14.256060   11.540620     14.0000      28.0855
     520     1 Si  14   26.475540   15.613780   15.613780     14.0000      28.0855
     521     1 Si  14    0.678860   16.971500   11.540620     14.0000      28.0855
     522     1 Si  14    2.036580   18.329220   15.613780     14.0000      28.0855
     523     1 Si  14    4.752020   18.329220   12.898340     14.0000      28.0855
     524     1 Si  14    2.036580   21.044660   12.898340     14.0000      28.0855
     525     1 Si  14    0.678860   19.686940   14.256060     14.0000      28.0855
     526     1 Si  14    3.394300   16.971500   14.256060     14.0000      28.0855
     527     1 Si  14    3.394300   19.686940   11.540620     14.0000      28.0855
     528     1 Si  14    4.752020   21.044660   15.613780     14.0000      28.0855
     529     1 Si  14    6.109740   16.971500   11.540620     14.0000      28.0855
     530     1 Si  14    7.467460   18.329220   15.613780     14.0000      28.0855
     531     1 Si  14   10.182900   18.329220   12.898340     14.0000      28.0855
     532     1 Si  14    7.467460   21.044660   12.898340     14.0000      28.0855
     533     1 Si  14    6.109740   19.686940   14.256060     14.0000      28.0855
     534     1 Si  14    8.825180   16.971500   14.256060     14.0000      28.0855
     535     1 Si  14    8.825180   19.686940   11.540620     14.0000      28.0855
     536     1 Si  14   10.182900   21.044660   15.613780     14.0000      28.0855
     537     1 Si  14   11.540620   16.971500   11.540620     14.0000      28.0855
     538     1 Si  14   12.898340   18.329220   15.613780     14.0000      28.0855
     539     1 Si  14   15.613780   18.329220   12.898340     14.0000      28.0855
     540     1 Si  14   12.898340   21.044660   12.898340     14.0000      28.0855
     541     1 Si  14   11.540620   19.686940   14.256060     14.0000      28.0855
     542     1 Si  14   14.256060   16.971500   14.256060     14.0000      28.0855
     543     1 Si  14   14.256060   19.686940   11.540620     14.0000      28.0855
     544     1 Si  14   15.613780   21.044660   15.613780     14.0000      28.0855
     545     1 Si  14   16.971500   16.971500   11.540620     14.0000      28.0855
     546     1 Si  14   18.329220   18.329220   15.613780     14.0000      28.0855
     547     1 Si  14   21.044660   18.329220   12.898340     14.0000      28.0855
     548     1 Si  14   18.329220   21.044660   12.898340     14.0000      28.0855
     549     1 Si  14   16.971500   19.686940   14.256060     14.0000      28.0855
     550     1 Si  14   19.686940   16.971500   14.256060     14.0000      28.0855
     551     1 Si  14   19.686940   19.686940   11.540620     14.0000      28.0855
     552     1 Si  14   21.044660   21.044660   15.613780     14.0000      28.0855
     553     1 Si  14   22.402380   16.971500   11.540620     14.0000      28.0855
     554     1 Si  14   23.760100   18.329220   15.613780     14.0000      28.0855
     555     1 Si  14   26.475540   18.329220   12.898340     14.0000      28.0855
     556     1 Si  14   23.760100   21.044660   12.898340     14.0000      28.0855
     557     1 Si  14   22.402380   19.686940   14.256060     14.0000      28.0855
     558     1 Si  14   25.117820   16.971500   14.256060     14.0000      28.0855
     559     1 Si  14   25.117820   19.686940   11.540620     14.0000      28.0855
     560     1 Si  14   26.475540   21.044660   15.613780     14.0000      28.0855
     561     1 Si  14    0.678860   22.402380   11.540620     14.0000      28.0855
     562     1 Si  14    2.036580   23.760100   15.613780     14.0000      28.0855
     563     1 Si  14    4.752020   23.760100   12.898340     14.0000      28.0855
     564     1 Si  14    2.036580   26.475540   12.898340     14.0000      28.0855
     565     1 Si  14    0.678860   25.117820   14.256060     14.0000      28.0855
     566     1 Si  14    3.394300   22.402380   14.256060     14.0000      28.0855
     567     1 Si  14    3.394300   25.117820   11.540620     14.0000      28.0855
     568     1 Si  14    4.752020   26.475540   15.613780     14.0000      28.0855
     569     1 Si  14    6.109740   22.402380   11.540620     14.0000      28.0855
     570     1 Si  14    7.467460   23.760100   15.613780     14.0000      28.0855
     571     1 Si  14   10.182900   23.760100   12.898340     14.0000      28.0855
     572     1 Si  14    7.467460   26.475540   12.898340     14.0000      28.0855
     573     1 Si  14    6.109740   25.117820   14.256060     14.0000      28.0855
     574     1 Si  14    8.825180   22.402380   14.256060     14.0000      28.0855
     575     1 Si  14    8.825180   25.117820   11.540620     14.0000      28.0855
     576     1 Si  14   10.182900   26.475540   15.613780     14.0000      28.0855
     577     1 Si  14   11.540620   22.402380   11.540620     14.0000      28.0855
     578     1 Si  14   12.898340   23.760100   15.613780     14.0000      28.0855
     579     1 Si  14   15.613780   23.760100   12.898340     14.0000      28.0855
     580     1 Si  14   12.898340   26.475540   12.898340     14.0000      28.0855
     581     1 Si  14   11.540620   25.117820   14.256060     14.0000      28.0855
     582     1 Si  14   14.256060   22.402380   14.256060     14.0000      28.0855
     583     1 Si  14   14.256060   25.117820   11.540620     14.0000      28.0855
     584     1 Si  14   15.613780   26.475540   15.613780     14.0000      28.0855
     585     1 Si  14   16.971500   22.402380   11.540620     14.0000      28.0855
     586     1 Si  14   18.329220   23.760100   15.613780     14.0000      28.0855
     587     1 Si  14   21.044660   23.760100   12.898340     14.0000      28.0855
     588     1 Si  14   18.329220   26.475540   12.898340     14.0000      28.0855
     589     1 Si  14   16.971500   25.117820   14.256060     14.0000      28.0855
     590     1 Si  14   19.686940   22.402380   14.256060     14.0000      28.0855
     591     1 Si  14   19.686940   25.117820   11.540620     14.0000      28.0855
     592     1 Si  14   21.044660   26.475540   15.613780     14.0000      28.0855
     593     1 Si  14   22.402380   22.402380   11.540620     14.0000      28.0855
     594     1 Si  14   23.760100   23.760100   15.613780     14.0000      28.0855
     595     1 Si  14   26.475540   23.760100   12.898340     14.0000      28.0855
     596     1 Si  14   23.760100   26.475540   12.898340     14.0000      28.0855
     597     1 Si  14   22.402380   25.117820   14.256060     14.0000      28.0855
     598     1 Si  14   25.117820   22.402380   14.256060     14.0000      28.0855
     599     1 Si  14   25.117820   25.117820   11.540620     14.0000      28.0855
     600     1 Si  14   26.475540   26.475540   15.613780     14.0000      28.0855
     601     1 Si  14    0.678860    0.678860   16.971500     14.0000      28.0855
     602     1 Si  14    2.036580    2.036580   21.044660     14.0000      28.0855
     603     1 Si  14    4.752020    2.036580   18.329220     14.0000      28.0855
     604     1 Si  14    2.036580    4.752020   18.329220     14.0000      28.0855
     605     1 Si  14    0.678860    3.394300   19.686940     14.0000      28.0855
     606     1 Si  14    3.394300    0.678860   19.686940     14.0000      28.0855
     607     1 Si  14    3.394300    3.394300   16.971500     14.0000      28.0855
     608     1 Si  14    4.752020    4.752020   21.044660     14.0000      28.0855
     609     1 Si  14    6.109740    0.678860   16.971500     14.0000      28.0855
     610     1 Si  14    7.467460    2.036580   21.044660     14.0000      28.0855
     611     1 Si  14   10.182900    2.036580   18.329220     14.0000      28.0855
     612     1 Si  14    7.467460    4.752020   18.329220     14.0000      28.0855
     613     1 Si  14    6.109740    3.394300   19.686940     14.0000      28.0855
     614     1 Si  14    8.825180    0.678860   19.686940     14.0000      28.0855
     615     1 Si  14    8.825180    3.394300   16.971500     14.0000      28.0855
     616     1 Si  14   10.182900    4.752020   21.044660     14.0000      28.0855
     617     1 Si  14   11.540620    0.678860   16.971500     14.0000      28.0855
     618     1 Si  14   12.898340    2.036580   21.044660     14.0000      28.0855
     619     1 Si  14   15.613780    2.036580   18.329220     14.0000      28.0855
     620     1 Si  14   12.898340    4.752020   18.329220     14.0000      28.0855
     621     1 Si  14   11.540620    3.394300   19.686940     14.0000      28.0855
     622     1 Si  14   14.256060    0.678860   19.686940     14.0000      28.0855
     623     1 Si  14   14.256060    3.394300   16.971500     14.0000      28.0855
     624     1 Si  14   15.613780    4.752020   21.044660     14.0000      28.0855
     625     1 Si  14   16.971500    0.678860   16.971500     14.0000      28.0855
     626     1 Si  14   18.329220    2.036580   21.044660     14.0000      28.0855
     627     1 Si  14   21.044660    2.036580   18.329220     14.0000      28.0855
     628     1 Si  14   18.329220    4.752020   18.329220     14.0000      28.0855
     629     1 Si  14   16.971500    3.394300   19.686940     14.0000      28.0855
     630     1 Si  14   19.686940    0.678860   19.686940     14.0000      28.0855
     631     1 Si  14   19.686940    3.394300   16.971500     14.0000      28.0855
     632     1 Si  14   21.044660    4.752020   21.044660     14.0000      28.0855
     633     1 Si  14   22.402380    0.678860   16.971500     14.0000      28.0855
     634     1 Si  14   23.760100    2.036580   21.044660     14.0000      28.0855
     635     1 Si  14   26.475540    2.036580   18.329220     14.0000      28.0855
     636     1 Si  14   23.760100    4.752020   18.329220     14.0000      28.0855
     637     1 Si  14   22.402380    3.394300   19.686940     14.0000      28.0855
     638     1 Si  14   25.117820    0.678860   19.686940     14.0000      28.0855
     639     1 Si  14   25.117820    3.394300   16.971500     14.0000      28.0855
     640     1 Si  14   26.475540    4.752020   21.044660     14.0000      28.0855
     641     1 Si  14    0.678860    6.109740   16.971500     14.0000      28.0855
     642     1 Si  14    2.036580    7.467460   21.044660     14.0000      28.0855
     643     1 Si  14    4.752020    7.467460   18.329220     14.0000      28.0855
     644     1 Si  14    2.036580   10.182900   18.329220     14.0000      28.0855
     645     1 Si  14    0.678860    8.825180   19.686940     14.0000      28.0855
     646     1 Si  14    3.394300    6.109740   19.686940     14.0000      28.0855
     647     1 Si  14    3.394300    8.825180   16.971500     14.0000      28.0855
     648     1 Si  14    4.752020   10.182900   21.044660     14.0000      28.0855
     649     1 Si  14    6.109740    6.109740   16.971500     14.0000      28.0855
     650     1 Si  14    7.467460    7.467460   21.044660     14.0000      28.0855
     651     1 Si  14   10.182900    7.467460   18.329220     14.0000      28.0855
     652     1 Si  14    7.467460   10.182900   18.329220     14.0000      28.0855
     653     1 Si  14    6.109740    8.825180   19.686940     14.0000      28.0855
     654     1 Si  14    8.825180    6.109740   19.686940     14.0000      28.0855
     655     1 Si  14    8.825180    8.825180   16.971500     14.0000      28.0855
     656     1 Si  14   10.182900   10.182900   21.044660     14.0000      28.0855
     657     1 Si  14   11.540620    6.109740   16.971500     14.0000      28.0855
     658     1 Si  14   12.898340    7.467460   21.044660     14.0000      28.0855
     659     1 Si  14   15.613780    7.467460   18.329220     14.0000      28.0855
     660     1 Si  14   12.898340   10.182900   18.329220     14.0000      28.0855
     661     1 Si  14   11.540620    8.825180   19.686940     14.0000      28.0855
     662     1 Si  14   14.256060    6.109740   19.686940     14.0000      28.0855
     663     1 Si  14   14.256060    8.825180   16.971500     14.0000      28.0855
     664     1 Si  14   15.613780   10.182900   21.044660     14.0000      28.0855
     665     1 Si  14   16.971500    6.109740   16.971500     14.0000      28.0855
     666     1 Si  14   18.329220    7.467460   21.044660     14.0000      28.0855
     667     1 Si  14   21.044660    7.467460   18.329220     14.0000      28.0855
     668     1 Si  14   18.329220   10.182900   18.329220     14.0000      28.0855
     669     1 Si  14   16.971500    8.825180   19.686940     14.0000      28.0855
     670     1 Si  14   19.686940    6.109740   19.686940     14.0000      28.0855
     671     1 Si  14   19.686940    8.825180   16.971500     14.0000      28.0855
     672     1 Si  14   21.044660   10.182900   21.044660     14.0000      28.0855
     673     1 Si  14   22.402380    6.109740   16.971500     14.0000      28.0855
     674     1 Si  14   23.760100    7.467460   21.044660     14.0000      28.0855
     675     1 Si  14   26.475540    7.467460   18.329220     14.0000      28.0855
     676     1 Si  14   23.760100   10.182900   18.329220     14.0000      28.0855
     677     1 Si  14   22.402380    8.825180   19.686940     14.0000      28.0855
     678     1 Si  14   25.117820    6.109740   19.686940     14.0000      28.0855
     679     1 Si  14   25.117820    8.825180   16.971500     14.0000      28.0855
     680     1 Si  14   26.475540   10.182900   21.044660     14.0000      28.0855
     681     1 Si  14    0.678860   11.540620   16.971500     14.0000      28.0855
     682     1 Si  14    2.036580   12.898340   21.044660     14.0000      28.0855
     683     1 Si  14    4.752020   12.898340   18.329220     14.0000      28.0855
     684     1 Si  14    2.036580   15.613780   18.329220     14.0000      28.0855
     685     1 Si  14    0.678860   14.256060   19.686940     14.0000      28.0855
     686     1 Si  14    3.394300   11.540620   19.686940     14.0000      28.0855
     687     1 Si  14    3.394300   14.256060   16.971500     14.0000      28.0855
     688     1 Si  14    4.752020   15.613780   21.044660     14.0000      28.0855
     689     1 Si  14    6.109740   11.540620   16.971500     14.0000      28.0855
     690     1 Si  14    7.467460   12.898340   21.044660     14.0000      28.0855
     691     1 Si  14   10.182900   12.898340   18.329220     14.0000      28.0855
     692     1 Si  14    7.467460   15.613780   18.329220     14.0000      28.0855
     693     1 Si  14    6.109740   14.256060   19.686940     14.0000      28.0855
     694     1 Si  14    8.825180   11.540620   19.686940     14.0000      28.0855
     695     1 Si  14    8.825180   14.256060   16.971500     14.0000      28.0855
     696     1 Si  14   10.182900   15.613780   21.044660     14.0000      28.0855
     697     1 Si  14   11.540620   11.540620   16.971500     14.0000      28.0855
     698     1 Si  14   12.898340   12.898340   21.044660     14.0000      28.0855
     699     1 Si  14   15.613780   12.898340   18.329220     14.0000      28.0855
     700     1 Si  14   12.898340   15.613780   18.329220     14.0000      28.0855
     701     1 Si  14   11.540620   14.256060   19.686940     14.0000      28.0855
     702     1 Si  14   14.256060   11.540620   19.686940     14.0000      28.0855
     703     1 Si  14   14.256060   14.256060   16.971500     14.0000      28.0855
     704     1 Si  14   15.613780   15.613780   21.044660     14.0000      28.0855
     705     1 Si  14   16.971500   11.540620   16.971500     14.0000      28.0855
     706     1 Si  14   18.329220   12.898340   21.044660     14.0000      28.0855
     707     1 Si  14   21.044660   12.898340   18.329220     14.0000      28.0855
     708     1 Si  14   18.329220   15.613780   18.329220     14.0000      28.0855
     709     1 Si  14   16.971500   14.256060   19.686940     14.0000      28.0855
     710     1 Si  14   19.686940   11.540620   19.686940     14.0000      28.0855
     711     1 Si  14   19.686940   14.256060   16.971500     14.0000      28.0855
     712     1 Si  14   21.044660   15.613780   21.044660     14.0000      28.0855
     713     1 Si  14   22.402380   11.540620   16.971500     14.0000      28.0855
     714     1 Si  14   23.760100   12.898340   21.044660     14.0000      28.0855
     715     1 Si  14   26.475540   12.898340   18.329220     14.0000      28.0855
     716     1 Si  14   23.760100   15.613780   18.329220     14.0000      28.0855
     717     1 Si  14   22.402380   14.256060   19.686940     14.0000      28.0855
     718     1 Si  14   25.117820   11.540620   19.686940     14.0000      28.0855
     719     1 Si  14   25.117820   14.256060   16.971500     14.0000      28.0855
     720     1 Si  14   26.475540   15.613780   21.044660     14.0000      28.0855
     721     1 Si  14    0.678860   16.971500   16.971500     14.0000      28.0855
     722     1 Si  14    2.036580   18.329220   21.044660     14.0000      28.0855
     723     1 Si  14    4.752020   18.329220   18.329220     14.0000      28.0855
     724     1 Si  14    2.036580   21.044660   18.329220     14.0000      28.0855
     725     1 Si  14    0.678860   19.686940   19.686940     14.0000      28.0855
     726     1 Si  14    3.394300   16.971500   19.686940     14.0000      28.0855
     727     1 Si  14    3.394300   19.686940   16.971500     14.0000      28.0855
     728     1 Si  14    4.752020   21.044660   21.044660     14.0000      28.0855
     729     1 Si  14    6.109740   16.971500   16.971500     14.0000      28.0855
     730     1 Si  14    7.467460   18.329220   21.044660     14.0000      28.0855
     731     1 Si  14   10.182900   18.329220   18.329220     14.0000      28.0855
     732     1 Si  14    7.467460   21.044660   18.329220     14.0000      28.0855
     733     1 Si  14    6.109740   19.686940   19.686940     14.0000      28.0855
     734     1 Si  14    8.825180   16.971500   19.686940     14.0000      28.0855
     735     1 Si  14    8.825180   19.686940   16.971500     14.0000      28.0855
     736     1 Si  14   10.182900   21.044660   21.044660     14.0000      28.0855
     737     1 Si  14   11.540620   16.971500   16.971500     14.0000      28.0855
     738     1 Si  14   12.898340   18.329220   21.044660     14.0000      28.0855
     739     1 Si  14   15.613780   18.329220   18.329220     14.0000      28.0855
     740     1 Si  14   12.898340   21.044660   18.329220     14.0000      28.0855
     741     1 Si  14   11.540620   19.686940   19.686940     14.0000      28.0855
     742     1 Si  14   14.256060   16.971500   19.686940     14.0000      28.0855
     743     1 Si  14   14.256060   19.686940   16.971500     14.0000      28.0855
     744     1 Si  14   15.613780   21.044660   21.044660     14.0000      28.0855
     745     1 Si  14   16.971500   16.971500   16.971500     14.0000      28.0855
     746     1 Si  14   18.329220   18.329220   21.044660     14.0000      28.0855
     747     1 Si  14   21.044660   18.329220   18.329220     14.0000      28.0855
     748     1 Si  14   18.329220   21.044660   18.329220     14.0000      28.0855
     749     1 Si  14   16.971500   19.686940   19.686940     14.0000      28.0855
     750     1 Si  14   19.686940   16.971500   19.686940     14.0000      28.0855
     751     1 Si  14   19.686940   19.686940   16.971500     14.0000      28.0855
     752     1 Si  14   21.044660   21.044660   21.044660     14.0000      28.0855
     753     1 Si  14   22.402380   16.971500   16.971500     14.0000      28.0855
     754     1 Si  14   23.760100   18.329220   21.044660     14.0000      28.0855
     755     1 Si  14   26.475540   18.329220   18.329220     14.0000      28.0855
     756     1 Si  14   23.760100   21.044660   18.329220     14.0000      28.0855
     757     1 Si  14   22.402380   19.686940   19.686940     14.0000      28.0855
     758     1 Si  14   25.117820   16.971500   19.686940     14.0000      28.0855
     759     1 Si  14   25.117820   19.686940   16.971500     14.0000      28.0855
     760     1 Si  14   26.475540   21.044660   21.044660     14.0000      28.0855
     761     1 Si  14    0.678860   22.402380   16.971500     14.0000      28.0855
     762     1 Si  14    2.036580   23.760100   21.044660     14.0000      28.0855
     763     1 Si  14    4.752020   23.760100   18.329220     14.0000      28.0855
     764     1 Si  14    2.036580   26.475540   18.329220     14.0000      28.0855
     765     1 Si  14    0.678860   25.117820   19.686940     14.0000      28.0855
     766     1 Si  14    3.394300   22.402380   19.686940     14.0000      28.0855
     767     1 Si  14    3.394300   25.117820   16.971500     14.0000      28.0855
     768     1 Si  14    4.752020   26.475540   21.044660     14.0000      28.0855
     769     1 Si  14    6.109740   22.402380   16.971500     14.0000      28.0855
     770     1 Si  14    7.467460   23.760100   21.044660     14.0000      28.0855
     771     1 Si  14   10.182900   23.760100   18.329220     14.0000      28.0855
     772     1 Si  14    7.467460   26.475540   18.329220     14.0000      28.0855
     773     1 Si  14    6.109740   25.117820   19.686940     14.0000      28.0855
     774     1 Si  14    8.825180   22.402380   19.686940     14.0000      28.0855
     775     1 Si  14    8.825180   25.117820   16.971500     14.0000      28.0855
     776     1 Si  14   10.182900   26.475540   21.044660     14.0000      28.0855
     777     1 Si  14   11.540620   22.402380   16.971500     14.0000      28.0855
     778     1 Si  14   12.898340   23.760100   21.044660     14.0000      28.0855
     779     1 Si  14   15.613780   23.760100   18.329220     14.0000      28.0855
     780     1 Si  14   12.898340   26.475540   18.329220     14.0000      28.0855
     781     1 Si  14   11.540620   25.117820   19.686940     14.0000      28.0855
     782     1 Si  14   14.256060   22.402380   19.686940     14.0000      28.0855
     783     1 Si  14   14.256060   25.117820   16.971500     14.0000      28.0855
     784     1 Si  14   15.613780   26.475540   21.044660     14.0000      28.0855
     785     1 Si  14   16.971500   22.402380   16.971500     14.0000      28.0855
     786     1 Si  14   18.329220   23.760100   21.044660     14.0000      28.0855
     787     1 Si  14   21.044660   23.760100   18.329220     14.0000      28.0855
     788     1 Si  14   18.329220   26.475540   18.329220     14.0000      28.0855
     789     1 Si  14   16.971500   25.117820   19.686940     14.0000      28.0855
     790     1 Si  14   19.686940   22.402380   19.686940     14.0000      28.0855
     791     1 Si  14   19.686940   25.117820   16.971500     14.0000      28.0855
     792     1 Si  14   21.044660   26.475540   21.044660     14.0000      28.0855
     793     1 Si  14   22.402380   22.402380   16.971500     14.0000      28.0855
     794     1 Si  14   23.760100   23.760100   21.044660     14.0000      28.0855
     795     1 Si  14   26.475540   23.760100   18.329220     14.0000      28.0855
     796     1 Si  14   23.760100   26.475540   18.329220     14.0000      28.0855
     797     1 Si  14   22.402380   25.117820   19.686940     14.0000      28.0855
     798     1 Si  14   25.117820   22.402380   19.686940     14.0000      28.0855
     799     1 Si  14   25.117820   25.117820   16.971500     14.0000      28.0855
     800     1 Si  14   26.475540   26.475540   21.044660     14.0000      28.0855
     801     1 Si  14    0.678860    0.678860   22.402380     14.0000      28.0855
     802     1 Si  14    2.036580    2.036580   26.475540     14.0000      28.0855
     803     1 Si  14    4.752020    2.036580   23.760100     14.0000      28.0855
     804     1 Si  14    2.036580    4.752020   23.760100     14.0000      28.0855
     805     1 Si  14    0.678860    3.394300   25.117820     14.0000      28.0855
     806     1 Si  14    3.394300    0.678860   25.117820     14.0000      28.0855
     807     1 Si  14    3.394300    3.394300   22.402380     14.0000      28.0855
     808     1 Si  14    4.752020    4.752020   26.475540     14.0000      28.0855
     809     1 Si  14    6.109740    0.678860   22.402380     14.0000      28.0855
     810     1 Si  14    7.467460    2.036580   26.475540     14.0000      28.0855
     811     1 Si  14   10.182900    2.036580   23.760100     14.0000      28.0855
     812     1 Si  14    7.467460    4.752020   23.760100     14.0000      28.0855
     813     1 Si  14    6.109740    3.394300   25.117820     14.0000      28.0855
     814     1 Si  14    8.825180    0.678860   25.117820     14.0000      28.0855
     815     1 Si  14    8.825180    3.394300   22.402380     14.0000      28.0855
     816     1 Si  14   10.182900    4.752020   26.475540     14.0000      28.0855
     817     1 Si  14   11.540620    0.678860   22.402380     14.0000      28.0855
     818     1 Si  14   12.898340    2.036580   26.475540     14.0000      28.0855
     819     1 Si  14   15.613780    2.036580   23.760100     14.0000      28.0855
     820     1 Si  14   12.898340    4.752020   23.760100     14.0000      28.0855
     821     1 Si  14   11.540620    3.394300   25.117820     14.0000      28.0855
     822     1 Si  14   14.256060    0.678860   25.117820     14.0000      28.0855
     823     1 Si  14   14.256060    3.394300   22.402380     14.0000      28.0855
     824     1 Si  14   15.613780    4.752020   26.475540     14.0000      28.0855
     825     1 Si  14   16.971500    0.678860   22.402380     14.0000      28.0855
     826     1 Si  14   18.329220    2.036580   26.475540     14.0000      28.0855
     827     1 Si  14   21.044660    2.036580   23.760100     14.0000      28.0855
     828     1 Si  14   18.329220    4.752020   23.760100     14.0000      28.0855
     829     1 Si  14   16.971500    3.394300   25.117820     14.0000      28.0855
     830     1 Si  14   19.686940    0.678860   25.117820     14.0000      28.0855
     831     1 Si  14   19.686940    3.394300   22.402380     14.0000      28.0855
     832     1 Si  14   21.044660    4.752020   26.475540     14.0000      28.0855
     833     1 Si  14   22.402380    0.678860   22.402380     14.0000      28.0855
     834     1 Si  14   23.760100    2.036580   26.475540     14.0000      28.0855
     835     1 Si  14   26.475540    2.036580   23.760100     14.0000      28.0855
     836     1 Si  14   23.760100    4.752020   23.760100     14.0000      28.0855
     837     1 Si  14   22.402380    3.394300   25.117820     14.0000      28.0855
     838     1 Si  14   25.117820    0.678860   25.117820     14.0000      28.0855
     839     1 Si  14   25.117820    3.394300   22.402380     14.0000      28.0855
     840     1 Si  14   26.475540    4.752020   26.475540     14.0000      28.0855
     841     1 Si  14    0.678860    6.109740   22.402380     14.0000      28.0855
     842     1 Si  14    2.036580    7.467460   26.475540     14.0000      28.0855
     843     1 Si  14    4.752020    7.467460   23.760100     14.0000      28.0855
     844     1 Si  14    2.036580   10.182900   23.760100     14.0000      28.0855
     845     1 Si  14    0.678860    8.825180   25.117820     14.0000      28.0855
     846     1 Si  14    3.394300    6.109740   25.117820     14.0000      28.0855
     847     1 Si  14    3.394300    8.825180   22.402380     14.0000      28.0855
     848     1 Si  14    4.752020   10.182900   26.475540     14.0000      28.0855
     849     1 Si  14    6.109740    6.109740   22.402380     14.0000      28.0855
     850     1 Si  14    7.467460    7.467460   26.475540     14.0000      28.0855
     851     1 Si  14   10.182900    7.467460   23.760100     14.0000      28.0855
     852     1 Si  14    7.467460   10.182900   23.760100     14.0000      28.0855
     853     1 Si  14    6.109740    8.825180   25.117820     14.0000      28.0855
     854     1 Si  14    8.825180    6.109740   25.117820     14.0000      28.0855
     855     1 Si  14    8.825180    8.825180   22.402380     14.0000      28.0855
     856     1 Si  14   10.182900   10.182900   26.475540     14.0000      28.0855
     857     1 Si  14   11.540620    6.109740   22.402380     14.0000      28.0855
     858     1 Si  14   12.898340    7.467460   26.475540     14.0000      28.0855
     859     1 Si  14   15.613780    7.467460   23.760100     14.0000      28.0855
     860     1 Si  14   12.898340   10.182900   23.760100     14.0000      28.0855
     861     1 Si  14   11.540620    8.825180   25.117820     14.0000      28.0855
     862     1 Si  14   14.256060    6.109740   25.117820     14.0000      28.0855
     863     1 Si  14   14.256060    8.825180   22.402380     14.0000      28.0855
     864     1 Si  14   15.613780   10.182900   26.475540     14.0000      28.0855
     865     1 Si  14   16.971500    6.109740   22.402380     14.0000      28.0855
     866     1 Si  14   18.329220    7.467460   26.475540     14.0000      28.0855
     867     1 Si  14   21.044660    7.467460   23.760100     14.0000      28.0855
     868     1 Si  14   18.329220   10.182900   23.760100     14.0000      28.0855
     869     1 Si  14   16.971500    8.825180   25.117820     14.0000      28.0855
     870     1 Si  14   19.686940    6.109740   25.117820     14.0000      28.0855
     871     1 Si  14   19.686940    8.825180   22.402380     14.0000      28.0855
     872     1 Si  14   21.044660   10.182900   26.475540     14.0000      28.0855
     873     1 Si  14   22.402380    6.109740   22.402380     14.0000      28.0855
     874     1 Si  14   23.760100    7.467460   26.475540     14.0000      28.0855
     875     1 Si  14   26.475540    7.467460   23.760100     14.0000      28.0855
     876     1 Si  14   23.760100   10.182900   23.760100     14.0000      28.0855
     877     1 Si  14   22.402380    8.825180   25.117820     14.0000      28.0855
     878     1 Si  14   25.117820    6.109740   25.117820     14.0000      28.0855
     879     1 Si  14   25.117820    8.825180   22.402380     14.0000      28.0855
     880     1 Si  14   26.475540   10.182900   26.475540     14.0000      28.0855
     881     1 Si  14    0.678860   11.540620   22.402380     14.0000      28.0855
     882     1 Si  14    2.036580   12.898340   26.475540     14.0000      28.0855
     883     1 Si  14    4.752020   12.898340   23.760100     14.0000      28.0855
     884     1 Si  14    2.036580   15.613780   23.760100     14.0000      28.0855
     885     1 Si  14    0.678860   14.256060   25.117820     14.0000      28.0855
     886     1 Si  14    3.394300   11.540620   25.117820     14.0000      28.0855
     887     1 Si  14    3.394300   14.256060   22.402380     14.0000      28.0855
     888     1 Si  14    4.752020   15.613780   26.475540     14.0000      28.0855
     889     1 Si  14    6.109740   11.540620   22.402380     14.0000      28.0855
     890     1 Si  14    7.467460   12.898340   26.475540     14.0000      28.0855
     891     1 Si  14   10.182900   12.898340   23.760100     14.0000      28.0855
     892     1 Si  14    7.467460   15.613780   23.760100     14.0000      28.0855
     893     1 Si  14    6.109740   14.256060   25.117820     14.0000      28.0855
     894     1 Si  14    8.825180   11.540620   25.117820     14.0000      28.0855
     895     1 Si  14    8.825180   14.256060   22.402380     14.0000      28.0855
     896     1 Si  14   10.182900   15.613780   26.475540     14.0000      28.0855
     897     1 Si  14   11.540620   11.540620   22.402380     14.0000      28.0855
     898     1 Si  14   12.898340   12.898340   26.475540     14.0000      28.0855
     899     1 Si  14   15.613780   12.898340   23.760100     14.0000      28.0855
     900     1 Si  14   12.898340   15.613780   23.760100     14.0000      28.0855
     901     1 Si  14   11.540620   14.256060   25.117820     14.0000      28.0855
     902     1 Si  14   14.256060   11.540620   25.117820     14.0000      28.0855
     903     1 Si  14   14.256060   14.256060   22.402380     14.0000      28.0855
     904     1 Si  14   15.613780   15.613780   26.475540     14.0000      28.0855
     905     1 Si  14   16.971500   11.540620   22.402380     14.0000      28.0855
     906     1 Si  14   18.329220   12.898340   26.475540     14.0000      28.0855
     907     1 Si  14   21.044660   12.898340   23.760100     14.0000      28.0855
     908     1 Si  14   18.329220   15.613780   23.760100     14.0000      28.0855
     909     1 Si  14   16.971500   14.256060   25.117820     14.0000      28.0855
     910     1 Si  14   19.686940   11.540620   25.117820     14.0000      28.0855
     911     1 Si  14   19.686940   14.256060   22.402380     14.0000      28.0855
     912     1 Si  14   21.044660   15.613780   26.475540     14.0000      28.0855
     913     1 Si  14   22.402380   11.540620   22.402380     14.0000      28.0855
     914     1 Si  14   23.760100   12.898340   26.475540     14.0000      28.0855
     915     1 Si  14   26.475540   12.898340   23.760100     14.0000      28.0855
     916     1 Si  14   23.760100   15.613780   23.760100     14.0000      28.0855
     917     1 Si  14   22.402380   14.256060   25.117820     14.0000      28.0855
     918     1 Si  14   25.117820   11.540620   25.117820     14.0000      28.0855
     919     1 Si  14   25.117820   14.256060   22.402380     14.0000      28.0855
     920     1 Si  14   26.475540   15.613780   26.475540     14.0000      28.0855
     921     1 Si  14    0.678860   16.971500   22.402380     14.0000      28.0855
     922     1 Si  14    2.036580   18.329220   26.475540     14.0000      28.0855
     923     1 Si  14    4.752020   18.329220   23.760100     14.0000      28.0855
     924     1 Si  14    2.036580   21.044660   23.760100     14.0000      28.0855
     925     1 Si  14    0.678860   19.686940   25.117820     14.0000      28.0855
     926     1 Si  14    3.394300   16.971500   25.117820     14.0000      28.0855
     927     1 Si  14    3.394300   19.686940   22.402380     14.0000      28.0855
     928     1 Si  14    4.752020   21.044660   26.475540     14.0000      28.0855
     929     1 Si  14    6.109740   16.971500   22.402380     14.0000      28.0855
     930     1 Si  14    7.467460   18.329220   26.475540     14.0000      28.0855
     931     1 Si  14   10.182900   18.329220   23.760100     14.0000      28.0855
     932     1 Si  14    7.467460   21.044660   23.760100     14.0000      28.0855
     933     1 Si  14    6.109740   19.686940   25.117820     14.0000      28.0855
     934     1 Si  14    8.825180   16.971500   25.117820     14.0000      28.0855
     935     1 Si  14    8.825180   19.686940   22.402380     14.0000      28.0855
     936     1 Si  14   10.182900   21.044660   26.475540     14.0000      28.0855
     937     1 Si  14   11.540620   16.971500   22.402380     14.0000      28.0855
     938     1 Si  14   12.898340   18.329220   26.475540     14.0000      28.0855
     939     1 Si  14   15.613780   18.329220   23.760100     14.0000      28.0855
     940     1 Si  14   12.898340   21.044660   23.760100     14.0000      28.0855
     941     1 Si  14   11.540620   19.686940   25.117820     14.0000      28.0855
     942     1 Si  14   14.256060   16.971500   25.117820     14.0000      28.0855
     943     1 Si  14   14.256060   19.686940   22.402380     14.0000      28.0855
     944     1 Si  14   15.613780   21.044660   26.475540     14.0000      28.0855
     945     1 Si  14   16.971500   16.971500   22.402380     14.0000      28.0855
     946     1 Si  14   18.329220   18.329220   26.475540     14.0000      28.0855
     947     1 Si  14   21.044660   18.329220   23.760100     14.0000      28.0855
     948     1 Si  14   18.329220   21.044660   23.760100     14.0000      28.0855
     949     1 Si  14   16.971500   19.686940   25.117820     14.0000      28.0855
     950     1 Si  14   19.686940   16.971500   25.117820     14.0000      28.0855
     951     1 Si  14   19.686940   19.686940   22.402380     14.0000      28.0855
     952     1 Si  14   21.044660   21.044660   26.475540     14.0000      28.0855
     953     1 Si  14   22.402380   16.971500   22.402380     14.0000      28.0855
     954     1 Si  14   23.760100   18.329220   26.475540     14.0000      28.0855
     955     1 Si  14   26.475540   18.329220   23.760100     14.0000      28.0855
     956     1 Si  14   23.760100   21.044660   23.760100     14.0000      28.0855
     957     1 Si  14   22.402380   19.686940   25.117820     14.0000      28.0855
     958     1 Si  14   25.117820   16.971500   25.117820     14.0000      28.0855
     959     1 Si  14   25.117820   19.686940   22.402380     14.0000      28.0855
     960     1 Si  14   26.475540   21.044660   26.475540     14.0000      28.0855
     961     1 Si  14    0.678860   22.402380   22.402380     14.0000      28.0855
     962     1 Si  14    2.036580   23.760100   26.475540     14.0000      28.0855
     963     1 Si  14    4.752020   23.760100   23.760100     14.0000      28.0855
     964     1 Si  14    2.036580   26.475540   23.760100     14.0000      28.0855
     965     1 Si  14    0.678860   25.117820   25.117820     14.0000      28.0855
     966     1 Si  14    3.394300   22.402380   25.117820     14.0000      28.0855
     967     1 Si  14    3.394300   25.117820   22.402380     14.0000      28.0855
     968     1 Si  14    4.752020   26.475540   26.475540     14.0000      28.0855
     969     1 Si  14    6.109740   22.402380   22.402380     14.0000      28.0855
     970     1 Si  14    7.467460   23.760100   26.475540     14.0000      28.0855
     971     1 Si  14   10.182900   23.760100   23.760100     14.0000      28.0855
     972     1 Si  14    7.467460   26.475540   23.760100     14.0000      28.0855
     973     1 Si  14    6.109740   25.117820   25.117820     14.0000      28.0855
     974     1 Si  14    8.825180   22.402380   25.117820     14.0000      28.0855
     975     1 Si  14    8.825180   25.117820   22.402380     14.0000      28.0855
     976     1 Si  14   10.182900   26.475540   26.475540     14.0000      28.0855
     977     1 Si  14   11.540620   22.402380   22.402380     14.0000      28.0855
     978     1 Si  14   12.898340   23.760100   26.475540     14.0000      28.0855
     979     1 Si  14   15.613780   23.760100   23.760100     14.0000      28.0855
     980     1 Si  14   12.898340   26.475540   23.760100     14.0000      28.0855
     981     1 Si  14   11.540620   25.117820   25.117820     14.0000      28.0855
     982     1 Si  14   14.256060   22.402380   25.117820     14.0000      28.0855
     983     1 Si  14   14.256060   25.117820   22.402380     14.0000      28.0855
     984     1 Si  14   15.613780   26.475540   26.475540     14.0000      28.0855
     985     1 Si  14   16.971500   22.402380   22.402380     14.0000      28.0855
     986     1 Si  14   18.329220   23.760100   26.475540     14.0000      28.0855
     987     1 Si  14   21.044660   23.760100   23.760100     14.0000      28.0855
     988     1 Si  14   18.329220   26.475540   23.760100     14.0000      28.0855
     989     1 Si  14   16.971500   25.117820   25.117820     14.0000      28.0855
     990     1 Si  14   19.686940   22.402380   25.117820     14.0000      28.0855
     991     1 Si  14   19.686940   25.117820   22.402380     14.0000      28.0855
     992     1 Si  14   21.044660   26.475540   26.475540     14.0000      28.0855
     993     1 Si  14   22.402380   22.402380   22.402380     14.0000      28.0855
     994     1 Si  14   23.760100   23.760100   26.475540     14.0000      28.0855
     995     1 Si  14   26.475540   23.760100   23.760100     14.0000      28.0855
     996     1 Si  14   23.760100   26.475540   23.760100     14.0000      28.0855
     997     1 Si  14   22.402380   25.117820   25.117820     14.0000      28.0855
     998     1 Si  14   25.117820   22.402380   25.117820     14.0000      28.0855
     999     1 Si  14   25.117820   25.117820   22.402380     14.0000      28.0855
    1000     1 Si  14   26.475540   26.475540   26.475540     14.0000      28.0855




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             200
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        3.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        added MOs                                       200    0
                        --------------------------------------------------------
                        Mixing method:                              PULAY_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    225.0
 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)  0.2896E-02     Volume (a.u.^3)    135119.2544
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           486000.0      486000      486000
 PW_GRID|   G-Rays                                1350.0        1350        1350
 PW_GRID|   Real Space Points                   486000.0      518400      388800

 PW_GRID| Information for grid number                                          2
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     75.0
 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)  0.1341E-01     Volume (a.u.^3)    135119.2544
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                           104976.0      105192      104760
 PW_GRID|   G-Rays                                 486.0         487         485
 PW_GRID|   Real Space Points                   104976.0      139968       93312

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                    96    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     25.0
 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)  0.7819E-01     Volume (a.u.^3)    135119.2544
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                            18000.0       18120       17880
 PW_GRID|   G-Rays                                 150.0         151         149
 PW_GRID|   Real Space Points                    18000.0       28800       14400

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.3
 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)  0.3620         Volume (a.u.^3)    135119.2544
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3888.0        3960        3816
 PW_GRID|   G-Rays                                  54.0          55          53
 PW_GRID|   Real Space Points                     3888.0        3888        3888

 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                                                         24
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         24
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         24
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 138.0         138         138
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 138.0         138         138
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 108.0         108         108

 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                                                         26
 RS_GRID| Real space distribution over                                  4 groups
 RS_GRID| Real space distribution along direction                              2
 RS_GRID| Border size                                                         26
 RS_GRID| Real space distribution over                                  6 groups
 RS_GRID| Real space distribution along direction                              3
 RS_GRID| Border size                                                         26
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 106.0         106         106
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                 106.0         106         106
 RS_GRID|   Distribution                         Average         Max         Min
 RS_GRID|   Planes                                  88.0          88          88

 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

 CELL_OPT| Pressure tolerance [bar]:                                       100.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                 L-BFGS                                  ***
 *******************************************************************************

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 CELL| Volume [angstrom^3]:                                         20022.607469
 CELL| Vector a [angstrom]:      27.154     0.000     0.000   |a| =    27.154400
 CELL| Vector b [angstrom]:       0.000    27.154     0.000   |b| =    27.154400
 CELL| Vector c [angstrom]:       0.000     0.000    27.154   |c| =    27.154400
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 Number of electrons:                                                      14000
 Number of occupied orbitals:                                               7000
 Number of molecular orbitals:                                              7200

 Number of orbital functions:                                              27000
 Number of independent orbital functions:                                  27000

 Extrapolation method: initial_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: Si

 Electronic structure
    Total number of core electrons                                          0.00
    Total number of valence electrons                                      14.00
    Total number of electrons                                              14.00
    Multiplicity                                                   not specified
    S      2.00  2.00  2.00
    P      6.00  2.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.908885                    -288.112283743557
                          2        0.517428                    -288.144457790269
                          3        0.171670E-01                -288.162595838768
                          4        0.700309E-02                -288.162732180550
                          5        0.142730E-04                -288.162747919362
                          6        0.144861E-05                -288.162747919809
                          7        0.788548E-06                -288.162747919811

 Energy components [Hartree]           Total Energy ::         -288.162747919811
                                        Band Energy ::         -162.680163117682
                                     Kinetic Energy ::          288.692615373316
                                   Potential Energy ::         -576.855363293126
                                      Virial (-V/T) ::            1.998164596442
                                        Core Energy ::         -400.361855694736
                                          XC Energy ::          -19.569691217149
                                     Coulomb Energy ::          131.768798992074

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

                       1     0          2.000     -65.155274        -1772.965175
                       2     0          2.000      -5.080417         -138.245176
                       3     0          2.000      -0.399810          -10.879393
 
                       1     1          6.000      -3.519072          -95.758825
                       2     1          2.000      -0.147363           -4.009963
 

 Total Electron Density at R=0:                                      1699.740940
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                        14000             14000.000                        1.000


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 NoMix/Diag. 0.40E+00   54.7     2.4675E+05   -289654.8704138492 -2.90E+05
     2 Pulay/Diag. 0.40E+00   57.4 80798.72775972    -83218.8106606006  2.06E+05
     3 Pulay/Diag. 0.40E+00   57.3 60795.09365542    -93924.4111546250 -1.07E+04
     4 Pulay/Diag. 0.40E+00   57.1 53505.11590209   -163095.3658156073 -6.92E+04
     5 Pulay/Diag. 0.40E+00   57.4 73119.71815132   -156755.9826939575  6.34E+03
     6 Pulay/Diag. 0.40E+00   57.1     1.3733E+05   -177076.6816675924 -2.03E+04
     7 Pulay/Diag. 0.40E+00   57.2     1.2995E+05   -172677.1659984404  4.40E+03
     8 Pulay/Diag. 0.40E+00   57.2     1.3814E+05   -167330.6432922359  5.35E+03
     9 Pulay/Diag. 0.40E+00   57.2 61203.60586793   -168927.5318920111 -1.60E+03
    10 Pulay/Diag. 0.40E+00   57.2 61478.92428927   -159046.2403174865  9.88E+03
-------------- next part --------------
/jobfs/21576031.gadi-pbs
 DBCSR| CPU 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| Use multiplication densification                                       T
 DBCSR| Multiplication size stacks                                             3
 DBCSR| Use memory pool for CPU allocation                                     F
 DBCSR| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              F
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87
 DBCSR| MPI: My node id                                                        0
 DBCSR| MPI: Number of nodes                                                  96
 DBCSR| OMP: Current number of threads                                         1
 DBCSR| OMP: Max number of threads                                             1
 DBCSR| Split modifier for TAS multiplication algorithm                  1.0E+00


  **** **** ******  **  PROGRAM STARTED AT               2021-04-26 17:09:15.008
 ***** ** ***  *** **   PROGRAM STARTED ON        gadi-cpu-clx-2090.gadi.nci.org
 **    ****   ******    PROGRAM STARTED BY                                hm1876
 ***** **    ** ** **   PROGRAM PROCESS ID                                440756
  **** **  *******  **  PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/supe
                                           rcell_c_cell/5x5x5/PBE

 CP2K| version string:                                          CP2K version 8.1
 CP2K| source code revision number:                                  git:0b61f2f
 CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl check_
 CP2K|            diag
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                         Fri Mar 26 15:42:21 AEDT 2021
 CP2K| Program compiled on                     gadi-cpu-clx-2174.gadi.nci.org.au
 CP2K| Program compiled for                                            intel-nci
 CP2K| Data directory path                    /scratch/ad73/hm1876/cp2k-8.1/data
 CP2K| Input file name                                             si-pbe-01.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                           BASIS_pob
 GLOBAL| Potential file name                                           POTENTIAL
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                  si-pbe-01
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                     ELPA
 GLOBAL| Run type                                                       CELL_OPT
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| MPI I/O enabled                                                       T
 GLOBAL| Total number of message passing processes                            96
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name             Intel(R) Xeon(R) Platinum 8274 CPU @ 3.20GHz
 GLOBAL| CPUID                                                              1002

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal            197732100     197732100     197732500     197732300
 MEMORY| MemFree             145934764     145934764     176907180     161422676
 MEMORY| Buffers                     4             0             4             2
 MEMORY| Cached               32590700       5509120      32590700      19049908
 MEMORY| Slab                  6665844       2989984       6665844       4827914
 MEMORY| SReclaimable           960588        495680        960588        728134
 MEMORY| MemLikelyFree       179486056     179486056     182911980     181200720


 *** 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]:                                       160.180860
 CELL_TOP| Vector a [angstrom     5.431     0.000     0.000   |a| =     5.430880
 CELL_TOP| Vector b [angstrom     0.000     5.431     0.000   |b| =     5.430880
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.431   |c| =     5.430880
 CELL_TOP| Angle (b,c), alpha [degree]:                                90.000000
 CELL_TOP| Angle (a,c), beta  [degree]:                                90.000000
 CELL_TOP| Angle (a,b), gamma [degree]:                                90.000000
 CELL_TOP| Numerically orthorhombic:                                         YES
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                           160.180860
 CELL| Vector a [angstrom]:       5.431     0.000     0.000   |a| =     5.430880
 CELL| Vector b [angstrom]:       0.000     5.431     0.000   |b| =     5.430880
 CELL| Vector c [angstrom]:       0.000     0.000     5.431   |c| =     5.430880
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                       160.180860
 CELL_REF| Vector a [angstrom     5.431     0.000     0.000   |a| =     5.430880
 CELL_REF| Vector b [angstrom     0.000     5.431     0.000   |b| =     5.430880
 CELL_REF| Vector c [angstrom     0.000     0.000     5.431   |c| =     5.430880
 CELL_REF| Angle (b,c), alpha [degree]:                                90.000000
 CELL_REF| Angle (a,c), beta  [degree]:                                90.000000
 CELL_REF| Angle (a,b), gamma [degree]:                                90.000000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2020)           **
 **                      J. Chem. Phys. 152, 194103 (2020)                    **
 **                                                                           **
 *******************************************************************************

 *** WARNING in qs_environment.F:1412 :: More added MOs requested than ***
 *** available. The full set of unoccupied MOs will be used.           ***


 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                                                  NONE
 DFT| XC derivatives                                                          PW
 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:                                                                GAPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                225.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               225.0
 QS|                           2) grid level                                75.0
 QS|                           3) grid level                                25.0
 QS|                           4) grid level                                 8.3
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        30.0
 QS| Interaction thresholds: eps_pgf_orb:                                1.0E-05
 QS|                         eps_filter_matrix:                          0.0E+00
 QS|                         eps_core_charge:                            1.0E-12
 QS|                         eps_rho_gspace:                             1.0E-10
 QS|                         eps_rho_rspace:                             1.0E-10
 QS|                         eps_gvg_rspace:                             1.0E-05
 QS|                         eps_ppl:                                    1.0E-02
 QS|                         eps_ppnl:                                   1.0E-07
 QS| GAPW|                   eps_fit:                                    1.0E-04
 QS| GAPW|                   eps_iso:                                    1.0E-12
 QS| GAPW|                   eps_svd:                                    1.0E-08
 QS| GAPW|                   eps_cpc:                                    1.0E-10
 QS| GAPW|   atom-r-grid: quadrature:                                     GC_LOG
 QS| GAPW|      atom-s-grid:  max l :                                          4
 QS| GAPW|      max_l_rho0 :                                                   2


 ATOMIC KIND INFORMATION

  1. Atomic kind: Si                                    Number of atoms:       8

     Orbital Basis Set                                                  pob-TZVP

       Number of orbital shell sets:                                          12
       Number of orbital shells:                                              13
       Number of primitive Cartesian functions:                               25
       Number of Cartesian basis functions:                                   28
       Number of spherical basis functions:                                   27
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s            44773.358078       1.202149
                                                      6717.199210       2.239250
                                                      1528.896033       3.789230
                                                       432.547466       5.729998
                                                       140.615052       7.113534
                                                        49.857637       6.030953
                                                        18.434975       2.128445

                          2       1    2s               86.533886       1.536501
                                                        26.624607       2.821403
                                                         4.495306      -2.560153

                          3       1    3s                2.103505       0.872313
                                                         1.010609       0.229953

                          4       1    3s                0.742244       0.569928

                          5       1    3s                0.216076       0.225874

                          6       1    2px             394.475036       9.456760
                                                        93.137683      12.171647
                                                        29.519609      12.964511
                                                        10.781664      10.221548
                                                         4.162657       5.124066
                          6       1    2py             394.475036       9.456760
                                                        93.137683      12.171647
                                                        29.519609      12.964511
                                                        10.781664      10.221548
                                                         4.162657       5.124066
                          6       1    2pz             394.475036       9.456760
                                                        93.137683      12.171647
                                                        29.519609      12.964511
                                                        10.781664      10.221548
                                                         4.162657       5.124066

                          7       1    3px               1.449932       2.267904
                          7       1    3py               1.449932       2.267904
                          7       1    3pz               1.449932       2.267904

                          8       1    3px               0.594929       0.744768
                          8       1    3py               0.594929       0.744768
                          8       1    3pz               0.594929       0.744768

                          9       1    3px               0.114679       0.095125
                          9       1    3py               0.114679       0.095125
                          9       1    3pz               0.114679       0.095125

                         10       1    3dx2              0.507409       0.502095
                         10       1    3dxy              0.507409       0.869655
                         10       1    3dxz              0.507409       0.869655
                         10       1    3dy2              0.507409       0.502095
                         10       1    3dyz              0.507409       0.869655
                         10       1    3dz2              0.507409       0.502095

                         11       1    3s                0.139987       0.163108

                         12       1    3s                0.068212       0.095128

                         12       2    4px               0.068212       0.049690
                         12       2    4py               0.068212       0.049690
                         12       2    4pz               0.068212       0.049690

     The atoms of this atomic kind are PAW atoms (GAPW):
       Hard Gaussian function radius:                                      1.512
       Rho0 radius:                                                        1.512
       Maximum GTO radius used for PAW projector construction:            24.566

     GAPW Soft Basis Set                                           pob-TZVP_soft

       Number of orbital shell sets:                                          12
       Number of orbital shells:                                              13
       Number of primitive Cartesian functions:                               11
       Number of Cartesian basis functions:                                   28
       Number of spherical basis functions:                                   27
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s         

                          2       1    2s         

                          3       1    3s                2.103505       0.872313
                                                         1.010609       0.229953

                          4       1    3s                0.742244       0.569928

                          5       1    3s                0.216076       0.225874

                          6       1    2px               4.162657       5.124066
                          6       1    2py               4.162657       5.124066
                          6       1    2pz               4.162657       5.124066

                          7       1    3px               1.449932       2.267904
                          7       1    3py               1.449932       2.267904
                          7       1    3pz               1.449932       2.267904

                          8       1    3px               0.594929       0.744768
                          8       1    3py               0.594929       0.744768
                          8       1    3pz               0.594929       0.744768

                          9       1    3px               0.114679       0.095125
                          9       1    3py               0.114679       0.095125
                          9       1    3pz               0.114679       0.095125

                         10       1    3dx2              0.507409       0.502095
                         10       1    3dxy              0.507409       0.869655
                         10       1    3dxz              0.507409       0.869655
                         10       1    3dy2              0.507409       0.502095
                         10       1    3dyz              0.507409       0.869655
                         10       1    3dz2              0.507409       0.502095

                         11       1    3s                0.139987       0.163108

                         12       1    3s                0.068212       0.095128

                         12       2    4px               0.068212       0.049690
                         12       2    4py               0.068212       0.049690
                         12       2    4pz               0.068212       0.049690

     AE Potential information for                                            ALL

       Description:                                       All-electron potential
                                          Krack, Parrinello, PCCP 2, 2105 (2000)

       Gaussian exponent of the core charge distribution:               2.582645
       Electronic configuration (s p d ...):                           6   8   0


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   1
                             - Atoms:                                          8
                             - Shell sets:                                    96
                             - Shells:                                       104
                             - Primitive Cartesian functions:                200
                             - Cartesian basis functions:                    224
                             - Spherical basis functions:                    216

  Maximum angular momentum of the orbital basis functions:                     2


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Si  14    0.678860    0.678860    0.678860     14.0000      28.0855
       2     1 Si  14    2.036580    2.036580    4.752020     14.0000      28.0855
       3     1 Si  14    4.752020    2.036580    2.036580     14.0000      28.0855
       4     1 Si  14    2.036580    4.752020    2.036580     14.0000      28.0855
       5     1 Si  14    0.678860    3.394300    3.394300     14.0000      28.0855
       6     1 Si  14    3.394300    0.678860    3.394300     14.0000      28.0855
       7     1 Si  14    3.394300    3.394300    0.678860     14.0000      28.0855
       8     1 Si  14    4.752020    4.752020    4.752020     14.0000      28.0855




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             200
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        3.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        added MOs                                       160    0
                        --------------------------------------------------------
                        Mixing method:                              PULAY_MIXING
                                                charge density mixing in g-space
                        --------------------------------------------------------
                        No outer SCF

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                               YES
 PW_GRID| Cutoff [a.u.]                                                    225.0
 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)  0.2896E-02     Volume (a.u.^3)      1080.9540
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3888.0        3888        3888
 PW_GRID|   G-Rays                                  54.0          54          54
 PW_GRID|   Real Space Points                     3888.0        3888        3888

 PW_GRID| Information for grid number                                          2
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     75.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.1186E-01     Volume (a.u.^3)      1080.9540
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        2430           0
 PW_GRID|   G-Rays                                  21.1          54           0
 PW_GRID|   Real Space Points                      949.2        1080         675

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     25.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.7819E-01     Volume (a.u.^3)      1080.9540
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              144.0        1296           0
 PW_GRID|   G-Rays                                   6.0          54           0
 PW_GRID|   Real Space Points                      144.0         144         144

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3             -7       7                Points:          15
 PW_GRID| Volume element (a.u.^3)  0.3203         Volume (a.u.^3)      1080.9540
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               35.2         720           0
 PW_GRID|   G-Rays                                   2.3          48           0
 PW_GRID|   Real Space Points                       35.2          60          15

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 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                                          2
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3             -7       7                Points:          15
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 CELL_OPT| Pressure tolerance [bar]:                                       100.0
 CELL_OPT| Keep angles between the cell vectors:                              NO
 CELL_OPT| Keep cell symmetry:                                                NO
 CELL_OPT| Constraint:                                                      NONE

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                 L-BFGS                                  ***
 *******************************************************************************

 --------------------------
 OPTIMIZATION STEP:      1
 --------------------------

 CELL| Volume [angstrom^3]:                                           160.180860
 CELL| Vector a [angstrom]:       5.431     0.000     0.000   |a| =     5.430880
 CELL| Vector b [angstrom]:       0.000     5.431     0.000   |b| =     5.430880
 CELL| Vector c [angstrom]:       0.000     0.000     5.431   |c| =     5.430880
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                             YES

 Number of electrons:                                                        112
 Number of occupied orbitals:                                                 56
 Number of molecular orbitals:                                               216

 Number of orbital functions:                                                216
 Number of independent orbital functions:                                    216

 Extrapolation method: initial_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: Si

 Electronic structure
    Total number of core electrons                                          0.00
    Total number of valence electrons                                      14.00
    Total number of electrons                                              14.00
    Multiplicity                                                   not specified
    S      2.00  2.00  2.00
    P      6.00  2.00
 

 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.908885                    -288.112283743557
                          2        0.517428                    -288.144457790269
                          3        0.171670E-01                -288.162595838768
                          4        0.700309E-02                -288.162732180550
                          5        0.142730E-04                -288.162747919362
                          6        0.144861E-05                -288.162747919809
                          7        0.788548E-06                -288.162747919811

 Energy components [Hartree]           Total Energy ::         -288.162747919811
                                        Band Energy ::         -162.680163117682
                                     Kinetic Energy ::          288.692615373316
                                   Potential Energy ::         -576.855363293126
                                      Virial (-V/T) ::            1.998164596442
                                        Core Energy ::         -400.361855694736
                                          XC Energy ::          -19.569691217149
                                     Coulomb Energy ::          131.768798992074

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

                       1     0          2.000     -65.155274        -1772.965175
                       2     0          2.000      -5.080417         -138.245176
                       3     0          2.000      -0.399810          -10.879393
 
                       1     1          6.000      -3.519072          -95.758825
                       2     1          2.000      -0.147363           -4.009963
 

 Total Electron Density at R=0:                                      1699.740940
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                          112               111.796                        1.002


 SCF WAVEFUNCTION OPTIMIZATION

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 NoMix/Diag. 0.40E+00    0.3     2.57630286     -2319.5908627718 -2.32E+03
     2 Pulay/Diag. 0.40E+00    0.4     0.08374040     -2314.8035814040  4.79E+00
     3 Pulay/Diag. 0.40E+00    0.4     0.15963273     -2314.6034315414  2.00E-01
     4 Pulay/Diag. 0.40E+00    0.4     0.00739400     -2314.6750637499 -7.16E-02
     5 Pulay/Diag. 0.40E+00    0.4     0.00224387     -2314.6540924706  2.10E-02
     6 Pulay/Diag. 0.40E+00    0.4     0.00124640     -2314.6579079267 -3.82E-03
     7 Pulay/Diag. 0.40E+00    0.4     0.00079202     -2314.6535393556  4.37E-03
     8 Pulay/Diag. 0.40E+00    0.4     0.00047633     -2314.6562612152 -2.72E-03
     9 Pulay/Diag. 0.40E+00    0.4     0.00029651     -2314.6542070397  2.05E-03
    10 Pulay/Diag. 0.40E+00    0.4     0.00018551     -2314.6553644093 -1.16E-03
    11 Pulay/Diag. 0.40E+00    0.4     0.00011584     -2314.6545858649  7.79E-04
    12 Pulay/Diag. 0.40E+00    0.4     0.00007073     -2314.6549320606 -3.46E-04
    13 Pulay/Diag. 0.40E+00    0.4     0.00004394     -2314.6546114147  3.21E-04
    14 Pulay/Diag. 0.40E+00    0.4     0.00002660     -2314.6547212517 -1.10E-04
    15 Pulay/Diag. 0.40E+00    0.4     0.00001742     -2314.6545658220  1.55E-04
    16 Pulay/Diag. 0.40E+00    0.4     0.00001011     -2314.6545674633 -1.64E-06
    17 Pulay/Diag. 0.40E+00    0.4     0.00001859     -2314.6542973156  2.70E-04
    18 Pulay/Diag. 0.40E+00    0.4     0.00000616     -2314.6542410588  5.63E-05
    19 Pulay/Diag. 0.40E+00    0.4     0.00000376     -2314.6541977184  4.33E-05
    20 Pulay/Diag. 0.40E+00    0.4     0.00000298     -2314.6542270420 -2.93E-05

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


  Electronic density on regular grids:        -69.0353036010       42.9646963990
  Core density on regular grids:              112.0000000000        0.0000000000
  Hard and soft densities (Lebedev):         -140.3148782218      -97.3501771360
  Total Rho_soft + Rho1_hard - Rho1_soft     -112.0000046868
  Total charge density (r-space):              -0.0000046868
  Total Rho_soft + Rho0_soft (g-space):        -0.0000010173

  Overlap energy of the core charge distribution:               0.00000000065049
  Self energy of the core charge distribution:              -1005.28325795782052
  Core Hamiltonian energy:                                  -1295.10970050629771
  Hartree energy:                                             168.03483564128055
  Exchange-correlation energy:                                -44.14369069441318

  GAPW| Exc from hard and soft atomic rho1:                  -122.58323781371574
  GAPW| local Eh = 1 center integrals:                        -15.56917571165133

  Total energy:                                             -2314.65422704196772

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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1         14.000000                             -0.000000
       2     Si       1         14.000000                              0.000000
       3     Si       1         14.000000                              0.000000
       4     Si       1         14.000000                              0.000000
       5     Si       1         14.000000                             -0.000000
       6     Si       1         14.000000                             -0.000000
       7     Si       1         14.000000                             -0.000000
       8     Si       1         14.000000                             -0.000000
 # Total charge                            112.000000                 -0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1      14.000         14.000                        -0.000
      2       Si     1      14.000         14.000                        -0.000
      3       Si     1      14.000         14.000                        -0.000
      4       Si     1      14.000         14.000                        -0.000
      5       Si     1      14.000         14.000                        -0.000
      6       Si     1      14.000         14.000                        -0.000
      7       Si     1      14.000         14.000                        -0.000
      8       Si     1      14.000         14.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
     -64.96630374     -64.96623762     -64.96623762     -64.96623762
     -64.96623762     -64.96623762     -64.96623762     -64.96623357
      -4.64215437      -4.64199959      -4.64199959      -4.64199959
      -4.64199959      -4.64199959      -4.64199959      -4.64187533
      -3.04987950      -3.04987950      -3.04987950      -3.04987950
      -3.04987950      -3.04987950      -3.04978244      -3.04978244
      -3.04978244      -3.04950777      -3.04950777      -3.04950777
      -3.04950777      -3.04950777      -3.04950777      -3.04917999
      -3.04917999      -3.04917999      -3.04900371      -3.04900371
      -3.04900371      -3.04900371      -3.04900371      -3.04900371
      -0.19691757      -0.04387321      -0.04387321      -0.04387321
      -0.04387321      -0.04387321      -0.04387321       0.13871958
       0.13871958       0.13871958       0.13871958       0.13871958
       0.13871958       0.24613779       0.24613779       0.24613779
 Fermi Energy [eV] :    6.697750
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------
       0.27305267       0.27305267       0.27305267       0.27305267
       0.27305267       0.27305267       0.33602755       0.33602755
       0.33602755       0.37154314       0.54852358       0.61831384
       0.61831384       0.61831384       0.61831384       0.61831384
       0.61831384       0.66747182       0.66747183       0.66747183
       0.70192517       0.70192517       0.70192517       0.70192517
       0.70192517       0.70192517       0.73637044       0.73637044
       0.73637044       0.73637044       0.73637044       0.73637044
       0.80537272       0.80537272       0.82650502       1.00914489
       1.00914489       1.00914489       1.00914489       1.00914489
       1.00914489       1.02761132       1.02761150       1.02761153
       1.02761217       1.02761239       1.02761247       1.03956089
       1.03956089       1.03956089       1.03956090       1.03956090
       1.03956091       1.09192486       1.09192486       1.09192486
       1.09192486       1.09192486       1.09192486       1.10214478
       1.10214479       1.10214481       1.10214488       1.10214488
       1.10214491       1.17380149       1.17380149       1.17380149
       1.20650630       1.20650630       1.20650631       1.27618194
       1.27618194       1.28442870       1.28442870       1.28442870
       1.28442871       1.28442871       1.28442871       1.57477159
       1.57477173       1.57477175       1.57477225       1.57477241
       1.57477246       1.60727129       1.60727130       1.60727130
       1.72479307       1.74160576       1.74160580       1.74160589
       1.74160613       1.74160614       1.74160623       1.98197639
       1.98197639       1.98197639       1.98197639       1.98197639
       1.98197639       1.98954050       1.98954051       1.98954051
       1.98954052       1.98954052       1.98954052       1.98970844
       1.98970845       1.98970845       2.23061330       2.23061330
       2.23061330       2.23061336       2.23061336       2.23061336
       2.28955871       2.28955872       2.28955877       2.31268365
       3.35248421       3.67523579       3.67523583       3.67523593
       3.67523615       3.67523616       3.67523626       4.59322051
       6.10135266       6.10135267       6.10135267       6.10135270
       6.10135270       6.10135271       6.24310021       6.24310021
       6.24310021       6.24310021       6.24310021       6.24310021
       6.28810840       6.28810840       6.28810840       6.35381684
       6.35381684       6.35381685       6.41102911       6.41102911
       6.41102911       6.41102914       6.41102914       6.41102914
      20.94852377      21.94337068      21.94337069      21.94337074
      21.94337082      21.94337082      21.94337087      25.12185837

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -2314.654228016319848

 CELL| Volume [angstrom^3]:                                           188.763673
 CELL| Vector a [angstrom]:       5.736     0.000     0.000   |a| =     5.736401
 CELL| Vector b [angstrom]:       0.000     5.736     0.000   |b| =     5.736401
 CELL| Vector c [angstrom]:       0.000     0.000     5.736   |c| =     5.736401
 CELL| Angle (b,c), alpha [degree]:                                    90.000000
 CELL| Angle (a,c), beta  [degree]:                                    90.000000
 CELL| Angle (a,b), gamma [degree]:                                    90.000000
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         226280          cutoff [a.u.]          225.00
 count for grid        2:          34352          cutoff [a.u.]           75.00
 count for grid        3:          28272          cutoff [a.u.]           25.00
 count for grid        4:          18448          cutoff [a.u.]            8.33
 total gridlevel count  :         307352

 PW_GRID| Information for grid number                                         26
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                               YES
 PW_GRID| Cutoff [a.u.]                                                    225.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -37      37                Points:          75
 PW_GRID|   Bounds   2            -37      37                Points:          75
 PW_GRID|   Bounds   3            -37      37                Points:          75
 PW_GRID| Volume element (a.u.^3)  0.3019E-02     Volume (a.u.^3)      1273.8404
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             4394.5        5250        4050
 PW_GRID|   G-Rays                                  58.6          70          54
 PW_GRID|   Real Space Points                     4394.5        5250        4050

 PW_GRID| Information for grid number                                         27
 PW_GRID| Number of the reference grid                                        26
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     75.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.1398E-01     Volume (a.u.^3)      1273.8404
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        3150           0
 PW_GRID|   G-Rays                                  21.1          70           0
 PW_GRID|   Real Space Points                      949.2        1080         675

 PW_GRID| Information for grid number                                         28
 PW_GRID| Number of the reference grid                                        26
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     25.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      12                Points:          25
 PW_GRID|   Bounds   2            -12      12                Points:          25
 PW_GRID|   Bounds   3            -12      12                Points:          25
 PW_GRID| Volume element (a.u.^3)  0.8153E-01     Volume (a.u.^3)      1273.8404
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              162.8        1575           0
 PW_GRID|   G-Rays                                   6.5          63           0
 PW_GRID|   Real Space Points                      162.8         300         150

 PW_GRID| Information for grid number                                         29
 PW_GRID| Number of the reference grid                                        26
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3             -7       7                Points:          15
 PW_GRID| Volume element (a.u.^3)  0.3774         Volume (a.u.^3)      1273.8404
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               35.2         720           0
 PW_GRID|   G-Rays                                   2.3          48           0
 PW_GRID|   Real Space Points                       35.2          60          15

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         26
 RS_GRID|   Bounds   1            -37      37                Points:          75
 RS_GRID|   Bounds   2            -37      37                Points:          75
 RS_GRID|   Bounds   3            -37      37                Points:          75
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         27
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         28
 RS_GRID|   Bounds   1            -12      12                Points:          25
 RS_GRID|   Bounds   2            -12      12                Points:          25
 RS_GRID|   Bounds   3            -12      12                Points:          25
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         29
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3             -7       7                Points:          15
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Number of electrons:                                                        112
 Number of occupied orbitals:                                                 56
 Number of molecular orbitals:                                               216

 Number of orbital functions:                                                216
 Number of independent orbital functions:                                    216

 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
  ------------------------------------------------------------------------------
     1 NoMix/Diag. 0.40E+00    0.4     1.79297481     -2314.4985371037 -2.31E+03
     2 Pulay/Diag. 0.40E+00    0.8     0.01876048     -2315.3045980559 -8.06E-01
     3 Pulay/Diag. 0.40E+00    0.8     0.03377687     -2314.8009872608  5.04E-01
     4 Pulay/Diag. 0.40E+00    0.8     0.00319300     -2314.6609534559  1.40E-01
     5 Pulay/Diag. 0.40E+00    0.8     0.00169331     -2314.6609181235  3.53E-05
     6 Pulay/Diag. 0.40E+00    0.8     0.00188880     -2314.6608293131  8.88E-05
     7 Pulay/Diag. 0.40E+00    0.8     0.00113371     -2314.6602255904  6.04E-04
     8 Pulay/Diag. 0.40E+00    0.8     0.00052966     -2314.6606226726 -3.97E-04
     9 Pulay/Diag. 0.40E+00    0.8     0.00037645     -2314.6604520882  1.71E-04
    10 Pulay/Diag. 0.40E+00    0.8     0.00026932     -2314.6605931138 -1.41E-04
    11 Pulay/Diag. 0.40E+00    0.8     0.00019672     -2314.6605212571  7.19E-05
    12 Pulay/Diag. 0.40E+00    0.8     0.00014023     -2314.6605742783 -5.30E-05
    13 Pulay/Diag. 0.40E+00    0.8     0.00010323     -2314.6605431913  3.11E-05
    14 Pulay/Diag. 0.40E+00    0.8     0.00007431     -2314.6605642745 -2.11E-05
    15 Pulay/Diag. 0.40E+00    0.8     0.00005527     -2314.6605521771  1.21E-05
    16 Pulay/Diag. 0.40E+00    0.8     0.00003986     -2314.6605609753 -8.80E-06
    17 Pulay/Diag. 0.40E+00    0.8     0.00002950     -2314.6605560749  4.90E-06
    18 Pulay/Diag. 0.40E+00    0.8     0.00002176     -2314.6605592816 -3.21E-06
    19 Pulay/Diag. 0.40E+00    0.8     0.00001610     -2314.6605573822  1.90E-06
    20 Pulay/Diag. 0.40E+00    0.8     0.00001175     -2314.6605587688 -1.39E-06
    21 Pulay/Diag. 0.40E+00    0.8     0.00000869     -2314.6605580093  7.60E-07
    22 Pulay/Diag. 0.40E+00    0.8     0.00000624     -2314.6605588777 -8.68E-07
    23 Pulay/Diag. 0.40E+00    0.8     0.00000458     -2314.6605585457  3.32E-07
    24 Pulay/Diag. 0.40E+00    0.8     0.00000343     -2314.6605586857 -1.40E-07
    25 Pulay/Diag. 0.40E+00    0.8     0.00000251     -2314.6605585753  1.10E-07

  *** SCF run converged in    25 steps ***


  Electronic density on regular grids:        -69.0571318577       42.9428681423
  Core density on regular grids:              112.0000000000        0.0000000000
  Hard and soft densities (Lebedev):         -127.8685286464      -84.9256539815
  Total Rho_soft + Rho1_hard - Rho1_soft     -112.0000065226
  Total charge density (r-space):              -0.0000065226
  Total Rho_soft + Rho0_soft (g-space):        -0.0000027864

  Overlap energy of the core charge distribution:               0.00000000003057
  Self energy of the core charge distribution:              -1005.28325795782052
  Core Hamiltonian energy:                                  -1296.08168440536224
  Hartree energy:                                             168.94233513743504
  Exchange-correlation energy:                                -43.77182330034896

  GAPW| Exc from hard and soft atomic rho1:                  -122.52795827011980
  GAPW| local Eh = 1 center integrals:                        -15.93816977910570

  Total energy:                                             -2314.66055857529182

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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1         14.000053                             -0.000053
       2     Si       1         13.999982                              0.000018
       3     Si       1         13.999982                              0.000018
       4     Si       1         13.999982                              0.000018
       5     Si       1         13.999982                              0.000018
       6     Si       1         13.999982                              0.000018
       7     Si       1         13.999982                              0.000018
       8     Si       1         14.000053                             -0.000053
 # Total charge                            112.000000                 -0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1      14.000         14.000                        -0.000
      2       Si     1      14.000         14.000                         0.000
      3       Si     1      14.000         14.000                         0.000
      4       Si     1      14.000         14.000                         0.000
      5       Si     1      14.000         14.000                         0.000
      6       Si     1      14.000         14.000                         0.000
      7       Si     1      14.000         14.000                         0.000
      8       Si     1      14.000         14.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
     -65.04616196     -65.04609973     -65.04609973     -65.04609973
     -65.04609973     -65.04609890     -65.04609886     -65.04609145
      -4.71609444      -4.71604022      -4.71598033      -4.71598033
      -4.71598033      -4.71598033      -4.71596280      -4.71596230
      -3.12401440      -3.12401183      -3.12401183      -3.12401153
      -3.12401153      -3.12400946      -3.12395483      -3.12395266
      -3.12395266      -3.12382954      -3.12382954      -3.12382945
      -3.12382945      -3.12382481      -3.12382447      -3.12368065
      -3.12367840      -3.12367840      -3.12356061      -3.12355795
      -3.12355795      -3.12355779      -3.12355779      -3.12355580
      -0.21908153      -0.08727347      -0.08727347      -0.08727323
      -0.08727323      -0.08727235      -0.08727204       0.09313610
       0.09313612       0.09313612       0.09313618       0.09313618
       0.09313619       0.18565215       0.18565226       0.18565226
 Fermi Energy [eV] :    5.051855
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------
       0.22280227       0.22280227       0.22280245       0.22280245
       0.22280326       0.22280352       0.24429535       0.27204491
       0.27204498       0.27204498       0.46524562       0.50702538
       0.50702538       0.50702540       0.50702540       0.50702553
       0.50702553       0.58964196       0.58964196       0.58964196
       0.60779873       0.60779873       0.60779916       0.60779916
       0.60780065       0.60780119       0.63421700       0.63421702
       0.63421702       0.63421714       0.63421714       0.63421725
       0.73092543       0.80293071       0.80293071       0.90195890
       0.90195890       0.90195908       0.90195908       0.90195994
       0.90196024       0.91481359       0.91481381       0.91481381
       0.91481387       0.91481387       0.91481423       0.95924076
       0.95924076       0.95924077       0.95924077       0.95924101
       0.95924101       1.00144835       1.00144844       1.00144844
       1.00144850       1.00144850       1.00144856       1.02786294
       1.02786308       1.02786308       1.03897341       1.03897341
       1.03897349       1.03897349       1.03897426       1.03897431
       1.06533003       1.06533004       1.06533004       1.14608544
       1.14608544       1.15522404       1.15522404       1.15522406
       1.15522406       1.15522437       1.15522446       1.43117282
       1.43117282       1.43117285       1.43635608       1.43635620
       1.43635620       1.43635626       1.43635626       1.43635660
       1.50090273       1.58073146       1.58073165       1.58073165
       1.58073165       1.58073165       1.58073167       1.76865014
       1.76865042       1.76865042       1.80346111       1.80346111
       1.80346119       1.80346140       1.80346147       1.80346147
       1.80357030       1.80357033       1.80357033       1.80357033
       1.80357045       1.80357045       1.98132806       1.98132806
       1.98132839       1.98132839       1.98132935       1.98132988
       2.03464785       2.12727601       2.12727601       2.12727619
       3.26671342       3.50030272       3.50030272       3.50030342
       3.50030342       3.50032963       3.50033060       4.15634199
       5.91411997       5.91412009       5.91412009       5.91412016
       5.91412016       5.91412023       6.08676615       6.08676634
       6.08676634       6.10354055       6.10354080       6.10354080
       6.10354086       6.10354086       6.10354104       6.15353408
       6.15353420       6.15353420       6.19254578       6.19254578
       6.19254599       6.19254599       6.19254626       6.19254658
      20.58396250      21.51016983      21.51016983      21.51016997
      21.51016997      21.51111096      21.51111167      23.87885445

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -2314.660557040680487

 --------  Informations at step =     1 ------------
  Optimization Method        =                LBFGS
  Total Energy               =     -2314.6605570407
  Internal Pressure [bar]    =    -58175.1296051618
  Real energy change         =        -0.0063290244
  Decrease in energy         =                  YES
  Used time                  =               29.817

  Convergence check :
  Max. step size             =         0.5773502693
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.1825741858
  Conv. limit for RMS step   =         0.0005000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0232361418
  Conv. limit for gradients  =         0.0001500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0073483389
  Conv. limit for RMS grad.  =         0.0001000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =    -58176.1428551618
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      2
 --------------------------

 CELL| Volume [angstrom^3]:                                           176.752776
 CELL| Vector a [angstrom]:       5.612     0.000     0.000   |a| =     5.612057
 CELL| Vector b [angstrom]:       0.000     5.612     0.000   |b| =     5.612057
 CELL| Vector c [angstrom]:       0.000     0.000     5.612   |c| =     5.612057
 CELL| Angle (b,c), alpha [degree]:                                    89.999973
 CELL| Angle (a,c), beta  [degree]:                                    89.999973
 CELL| Angle (a,b), gamma [degree]:                                    89.999973
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         225800          cutoff [a.u.]          225.00
 count for grid        2:          32736          cutoff [a.u.]           75.00
 count for grid        3:          26128          cutoff [a.u.]           25.00
 count for grid        4:          16992          cutoff [a.u.]            8.33
 total gridlevel count  :         301656

 PW_GRID| Information for grid number                                         56
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                               YES
 PW_GRID| Cutoff [a.u.]                                                    225.0
 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)  0.3196E-02     Volume (a.u.^3)      1192.7869
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3888.0        3888        3888
 PW_GRID|   G-Rays                                  54.0          54          54
 PW_GRID|   Real Space Points                     3888.0        3888        3888

 PW_GRID| Information for grid number                                         57
 PW_GRID| Number of the reference grid                                        56
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     75.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.1309E-01     Volume (a.u.^3)      1192.7869
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        2430           0
 PW_GRID|   G-Rays                                  21.1          54           0
 PW_GRID|   Real Space Points                      949.2        1080         675

 PW_GRID| Information for grid number                                         58
 PW_GRID| Number of the reference grid                                        56
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     25.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.8628E-01     Volume (a.u.^3)      1192.7869
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              144.0        1296           0
 PW_GRID|   G-Rays                                   6.0          54           0
 PW_GRID|   Real Space Points                      144.0         144         144

 PW_GRID| Information for grid number                                         59
 PW_GRID| Number of the reference grid                                        56
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3             -7       7                Points:          15
 PW_GRID| Volume element (a.u.^3)  0.3534         Volume (a.u.^3)      1192.7869
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               35.2         720           0
 PW_GRID|   G-Rays                                   2.3          48           0
 PW_GRID|   Real Space Points                       35.2          60          15

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         56
 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                                         57
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         58
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         59
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3             -7       7                Points:          15
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Number of electrons:                                                        112
 Number of occupied orbitals:                                                 56
 Number of molecular orbitals:                                               216

 Number of orbital functions:                                                216
 Number of independent orbital functions:                                    216

 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
  ------------------------------------------------------------------------------
     1 NoMix/Diag. 0.40E+00    0.4     0.34167369     -2314.6601680359 -2.31E+03
     2 Pulay/Diag. 0.40E+00    0.8     0.00646156     -2314.5118518705  1.48E-01
     3 Pulay/Diag. 0.40E+00    0.8     0.01201892     -2314.6309187504 -1.19E-01
     4 Pulay/Diag. 0.40E+00    0.8     0.00196696     -2314.6685436617 -3.76E-02
     5 Pulay/Diag. 0.40E+00    0.8     0.00123434     -2314.6680011094  5.43E-04
     6 Pulay/Diag. 0.40E+00    0.8     0.00066370     -2314.6689276271 -9.27E-04
     7 Pulay/Diag. 0.40E+00    0.8     0.00041011     -2314.6690476043 -1.20E-04
     8 Pulay/Diag. 0.40E+00    0.8     0.00026869     -2314.6689627561  8.48E-05
     9 Pulay/Diag. 0.40E+00    0.8     0.00017035     -2314.6690140521 -5.13E-05
    10 Pulay/Diag. 0.40E+00    0.8     0.00012417     -2314.6689799693  3.41E-05
    11 Pulay/Diag. 0.40E+00    0.8     0.00008782     -2314.6690006501 -2.07E-05
    12 Pulay/Diag. 0.40E+00    0.8     0.00006258     -2314.6689885416  1.21E-05
    13 Pulay/Diag. 0.40E+00    0.8     0.00004481     -2314.6689967252 -8.18E-06
    14 Pulay/Diag. 0.40E+00    0.8     0.00003252     -2314.6689912639  5.46E-06
    15 Pulay/Diag. 0.40E+00    0.8     0.00002346     -2314.6689946448 -3.38E-06
    16 Pulay/Diag. 0.40E+00    0.8     0.00001730     -2314.6689923777  2.27E-06
    17 Pulay/Diag. 0.40E+00    0.8     0.00001311     -2314.6689939359 -1.56E-06
    18 Pulay/Diag. 0.40E+00    0.8     0.00000932     -2314.6689930897  8.46E-07
    19 Pulay/Diag. 0.40E+00    0.8     0.00000674     -2314.6689936071 -5.17E-07
    20 Pulay/Diag. 0.40E+00    0.8     0.00000501     -2314.6689932204  3.87E-07
    21 Pulay/Diag. 0.40E+00    0.8     0.00000361     -2314.6689934235 -2.03E-07
    22 Pulay/Diag. 0.40E+00    0.8     0.00000263     -2314.6689932834  1.40E-07

  *** SCF run converged in    22 steps ***


  Electronic density on regular grids:        -69.0486621234       42.9513378766
  Core density on regular grids:              112.0000000000        0.0000000000
  Hard and soft densities (Lebedev):         -136.2977548414      -93.3464283740
  Total Rho_soft + Rho1_hard - Rho1_soft     -111.9999885909
  Total charge density (r-space):               0.0000114091
  Total Rho_soft + Rho0_soft (g-space):         0.0000151881

  Overlap energy of the core charge distribution:               0.00000000010814
  Self energy of the core charge distribution:              -1005.28325795782052
  Core Hamiltonian energy:                                  -1295.71853514227928
  Hartree energy:                                             168.59965954448808
  Exchange-correlation energy:                                -43.91578885330162

  GAPW| Exc from hard and soft atomic rho1:                  -122.54881581777417
  GAPW| local Eh = 1 center integrals:                        -15.80225505678452

  Total energy:                                             -2314.66899328336376

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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1         13.998559                              0.001441
       2     Si       1         14.000480                             -0.000480
       3     Si       1         14.000480                             -0.000480
       4     Si       1         14.000480                             -0.000480
       5     Si       1         14.000480                             -0.000480
       6     Si       1         14.000480                             -0.000480
       7     Si       1         14.000480                             -0.000480
       8     Si       1         13.998559                              0.001441
 # Total charge                            112.000000                 -0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1      14.000         14.000                         0.000
      2       Si     1      14.000         14.000                        -0.000
      3       Si     1      14.000         14.000                        -0.000
      4       Si     1      14.000         14.000                        -0.000
      5       Si     1      14.000         14.000                        -0.000
      6       Si     1      14.000         14.000                        -0.000
      7       Si     1      14.000         14.000                        -0.000
      8       Si     1      14.000         14.000                         0.000

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
     -65.01533631     -65.01526247     -65.01525815     -65.01524389
     -65.01524389     -65.01524389     -65.01524389     -65.01523576
      -4.68740771      -4.68732720      -4.68732113      -4.68730272
      -4.68730272      -4.68730247      -4.68730247      -4.68728976
      -3.09528169      -3.09527682      -3.09527682      -3.09526834
      -3.09526834      -3.09526370      -3.09520219      -3.09520219
      -3.09520148      -3.09502687      -3.09502687      -3.09502684
      -3.09502684      -3.09502651      -3.09502422      -3.09480424
      -3.09480424      -3.09480409      -3.09467342      -3.09466862
      -3.09466862      -3.09466062      -3.09466062      -3.09465868
      -0.21059318      -0.07059465      -0.07050776      -0.07050776
      -0.07045514      -0.07040695      -0.07040695       0.11054156
       0.11054156       0.11055845       0.11055845       0.11055889
       0.11062692       0.20874070       0.20878507       0.20878507
 Fermi Energy [eV] :    5.681331
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------
       0.24241703       0.24241703       0.24242698       0.24242698
       0.24246684       0.24254007       0.29321842       0.29677343
       0.29677343       0.29680025       0.49730221       0.54983565
       0.54990101       0.54994365       0.54994365       0.54996507
       0.54996507       0.61968776       0.61968776       0.61972095
       0.65670421       0.65673221       0.65673221       0.65683865
       0.65684540       0.65684540       0.66003973       0.66003973
       0.66012411       0.66012411       0.66015042       0.66037529
       0.76697965       0.80337663       0.80337663       0.95515777
       0.95515777       0.95516435       0.95520653       0.95520653
       0.95523249       0.95957599       0.95962590       0.95969181
       0.95969181       0.95971026       0.95971026       0.97863500
       0.97872402       0.97872402       0.97877361       0.97877361
       0.97892481       1.03594425       1.03609820       1.03611177
       1.03611177       1.03615351       1.03615351       1.06215330
       1.06215330       1.06217021       1.06219941       1.06219941
       1.06224247       1.09798687       1.09798687       1.09799498
       1.10592943       1.10597611       1.10597611       1.19569685
       1.19569685       1.20396118       1.20406044       1.20406044
       1.20421644       1.20427761       1.20427761       1.49062889
       1.49073237       1.49073237       1.49087506       1.49092133
       1.49092133       1.50025234       1.50025234       1.50027596
       1.58690868       1.64189581       1.64189581       1.64192624
       1.64192624       1.64197439       1.64202292       1.85369531
       1.85369531       1.85371494       1.87288415       1.87316398
       1.87320965       1.87320965       1.87329846       1.87329846
       1.87361545       1.87361545       1.87363062       1.87385340
       1.87385340       1.87398485       2.07770751       2.07786049
       2.07786049       2.07805123       2.07805123       2.07809281
       2.13952758       2.20456762       2.20457768       2.20457768
       3.29205299       3.57061499       3.57066398       3.57066398
       3.57088037       3.57091021       3.57091021       4.34288576
       5.98190430       5.98192972       5.98192972       5.98195617
       5.98198209       5.98198209       6.16106711       6.16107314
       6.16107363       6.16107363       6.16108092       6.16108092
       6.16498560       6.16502118       6.16502118       6.22775556
       6.22777599       6.22777599       6.27713902       6.27739263
       6.27739263       6.27739330       6.27739330       6.27741736
      20.73205117      21.67378519      21.67378519      21.67379273
      21.67405459      21.67411192      21.67411192      24.34665514

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -2314.668993793601658

 --------  Informations at step =     2 ------------
  Optimization Method        =                LBFGS
  Total Energy               =     -2314.6689937936
  Internal Pressure [bar]    =     -7177.5693145970
  Real energy change         =        -0.0084367529
  Decrease in energy         =                  YES
  Used time                  =               18.969

  Convergence check :
  Max. step size             =         0.2349751705
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0743071870
  Conv. limit for RMS step   =         0.0005000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0027442458
  Conv. limit for gradients  =         0.0001500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0008721894
  Conv. limit for RMS grad.  =         0.0001000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     -7178.5825645970
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      3
 --------------------------

 CELL| Volume [angstrom^3]:                                           175.180290
 CELL| Vector a [angstrom]:       5.595     0.000     0.000   |a| =     5.595365
 CELL| Vector b [angstrom]:       0.000     5.595     0.000   |b| =     5.595365
 CELL| Vector c [angstrom]:       0.000     0.000     5.595   |c| =     5.595365
 CELL| Angle (b,c), alpha [degree]:                                    89.999315
 CELL| Angle (a,c), beta  [degree]:                                    89.999315
 CELL| Angle (a,b), gamma [degree]:                                    89.999315
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         225896          cutoff [a.u.]          225.00
 count for grid        2:          34160          cutoff [a.u.]           75.00
 count for grid        3:          26512          cutoff [a.u.]           25.00
 count for grid        4:          17568          cutoff [a.u.]            8.33
 total gridlevel count  :         304136

 PW_GRID| Information for grid number                                         83
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                               YES
 PW_GRID| Cutoff [a.u.]                                                    225.0
 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)  0.3167E-02     Volume (a.u.^3)      1182.1752
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3888.0        3888        3888
 PW_GRID|   G-Rays                                  54.0          54          54
 PW_GRID|   Real Space Points                     3888.0        3888        3888

 PW_GRID| Information for grid number                                         84
 PW_GRID| Number of the reference grid                                        83
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     75.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.1297E-01     Volume (a.u.^3)      1182.1752
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        2430           0
 PW_GRID|   G-Rays                                  21.1          54           0
 PW_GRID|   Real Space Points                      949.2        1080         675

 PW_GRID| Information for grid number                                         85
 PW_GRID| Number of the reference grid                                        83
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     25.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.8552E-01     Volume (a.u.^3)      1182.1752
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              144.0        1296           0
 PW_GRID|   G-Rays                                   6.0          54           0
 PW_GRID|   Real Space Points                      144.0         144         144

 PW_GRID| Information for grid number                                         86
 PW_GRID| Number of the reference grid                                        83
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3             -7       7                Points:          15
 PW_GRID| Volume element (a.u.^3)  0.3503         Volume (a.u.^3)      1182.1752
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               35.2         720           0
 PW_GRID|   G-Rays                                   2.3          48           0
 PW_GRID|   Real Space Points                       35.2          60          15

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         83
 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                                         84
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         85
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         86
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3             -7       7                Points:          15
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Number of electrons:                                                        112
 Number of occupied orbitals:                                                 56
 Number of molecular orbitals:                                               216

 Number of orbital functions:                                                216
 Number of independent orbital functions:                                    216

 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
  ------------------------------------------------------------------------------
     1 Pulay/Diag. 0.40E+00    0.4     0.06477218     -2314.6693444093 -2.31E+03
     2 Pulay/Diag. 0.40E+00    0.8     0.00250932     -2314.6423933470  2.70E-02
     3 Pulay/Diag. 0.40E+00    0.8     0.00189546     -2314.6635195415 -2.11E-02
     4 Pulay/Diag. 0.40E+00    0.8     0.00189700     -2314.6692751723 -5.76E-03
     5 Pulay/Diag. 0.40E+00    0.8     0.00050034     -2314.6694424900 -1.67E-04
     6 Pulay/Diag. 0.40E+00    0.8     0.00018554     -2314.6695055007 -6.30E-05
     7 Pulay/Diag. 0.40E+00    0.8     0.00012416     -2314.6695964031 -9.09E-05
     8 Pulay/Diag. 0.40E+00    0.8     0.00007770     -2314.6695822751  1.41E-05
     9 Pulay/Diag. 0.40E+00    0.8     0.00004594     -2314.6696032771 -2.10E-05
    10 Pulay/Diag. 0.40E+00    0.8     0.00003294     -2314.6695911958  1.21E-05
    11 Pulay/Diag. 0.40E+00    0.8     0.00002238     -2314.6695989117 -7.72E-06
    12 Pulay/Diag. 0.40E+00    0.8     0.00001696     -2314.6695946254  4.29E-06
    13 Pulay/Diag. 0.40E+00    0.8     0.00001021     -2314.6695982142 -3.59E-06
    14 Pulay/Diag. 0.40E+00    0.8     0.00000846     -2314.6695965917  1.62E-06
    15 Pulay/Diag. 0.40E+00    0.8     0.00000456     -2314.6695984522 -1.86E-06
    16 Pulay/Diag. 0.40E+00    0.8     0.00000376     -2314.6695976686  7.84E-07
    17 Pulay/Diag. 0.40E+00    0.8     0.00000293     -2314.6695980993 -4.31E-07

  *** SCF run converged in    17 steps ***


  Electronic density on regular grids:        -69.0476204848       42.9523795152
  Core density on regular grids:              112.0000000000        0.0000000000
  Hard and soft densities (Lebedev):         -136.4477118108      -93.4953456537
  Total Rho_soft + Rho1_hard - Rho1_soft     -111.9999866418
  Total charge density (r-space):               0.0000133582
  Total Rho_soft + Rho0_soft (g-space):         0.0000170575

  Overlap energy of the core charge distribution:               0.00000000012788
  Self energy of the core charge distribution:              -1005.28325795782052
  Core Hamiltonian energy:                                  -1295.66619165759448
  Hartree energy:                                             168.55116985829252
  Exchange-correlation energy:                                -43.93621029122339

  GAPW| Exc from hard and soft atomic rho1:                  -122.55168117710539
  GAPW| local Eh = 1 center integrals:                        -15.78342687398253

  Total energy:                                             -2314.66959809930586

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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1         14.006613                             -0.006613
       2     Si       1         13.997796                              0.002204
       3     Si       1         13.997796                              0.002204
       4     Si       1         13.997796                              0.002204
       5     Si       1         13.997796                              0.002204
       6     Si       1         13.997796                              0.002204
       7     Si       1         13.997796                              0.002204
       8     Si       1         14.006613                             -0.006613
 # Total charge                            112.000000                  0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1      14.000         14.000                        -0.000
      2       Si     1      14.000         14.000                         0.000
      3       Si     1      14.000         14.000                         0.000
      4       Si     1      14.000         14.000                         0.000
      5       Si     1      14.000         14.000                         0.000
      6       Si     1      14.000         14.000                         0.000
      7       Si     1      14.000         14.000                         0.000
      8       Si     1      14.000         14.000                        -0.000

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
     -65.01099837     -65.01091119     -65.01091119     -65.01091117
     -65.01091117     -65.01090487     -65.01089417     -65.01088618
      -4.68339021      -4.68329510      -4.68329510      -4.68329452
      -4.68329452      -4.68328974      -4.68327177      -4.68326352
      -3.09124960      -3.09124563      -3.09124563      -3.09123634
      -3.09123634      -3.09123287      -3.09116873      -3.09116873
      -3.09116802      -3.09098639      -3.09098634      -3.09098544
      -3.09098544      -3.09098371      -3.09098371      -3.09075338
      -3.09075073      -3.09075073      -3.09061695      -3.09061631
      -3.09061631      -3.09060649      -3.09060649      -3.09060072
      -0.20937440      -0.06830584      -0.06830584      -0.06821593
      -0.06808631      -0.06808631      -0.06802917       0.11292930
       0.11302999       0.11304759       0.11304759       0.11305587
       0.11305587       0.21197996       0.21197996       0.21215059
 Fermi Energy [eV] :    5.772911
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------
       0.24501227       0.24516641       0.24517016       0.24517016
       0.24518604       0.24518604       0.29981995       0.30020573
       0.30031730       0.30031730       0.50173849       0.55589545
       0.55589545       0.55590154       0.55590154       0.55599998
       0.55608820       0.62406536       0.62419635       0.62419635
       0.66345708       0.66371934       0.66371934       0.66372554
       0.66384731       0.66384731       0.66390558       0.66401328
       0.66401328       0.66403628       0.66411624       0.66411624
       0.77342037       0.80348301       0.80348301       0.96260291
       0.96260945       0.96260945       0.96269494       0.96271991
       0.96271991       0.98112443       0.98140844       0.98140845
       0.98149049       0.98149049       0.98173255       0.98173255
       0.98176488       0.98185751       0.98185751       0.98186385
       0.98201475       1.04091936       1.04091936       1.04094481
       1.04094481       1.04099867       1.04123891       1.06515334
       1.06520375       1.06520375       1.06537756       1.06539282
       1.06539282       1.10915963       1.10921872       1.10921872
       1.11180087       1.11180087       1.11198948       1.20270533
       1.20270533       1.21068642       1.21068642       1.21086076
       1.21116967       1.21117394       1.21117394       1.51111470
       1.51130021       1.51130021       1.51170172       1.51170172
       1.51199391       1.51204002       1.51204950       1.51204951
       1.59964040       1.64879294       1.64890071       1.64890071
       1.64899114       1.64906323       1.64906323       1.86558187
       1.86567366       1.86567366       1.88280503       1.88280503
       1.88282445       1.88282445       1.88300992       1.88342162
       1.88387637       1.88393684       1.88393684       1.88412321
       1.88435305       1.88435305       2.09120503       2.09131513
       2.09131513       2.09163267       2.09163267       2.09186497
       2.19696901       2.23100749       2.23100749       2.23104089
       3.29813252       3.57808969       3.57808969       3.57835058
       3.57856405       3.57871699       3.57871699       4.42856934
       5.99191935       5.99191935       5.99202509       5.99204777
       5.99204874       5.99204874       6.16879064       6.16879443
       6.16879443       6.16880946       6.16881372       6.16881372
       6.17579067       6.17579067       6.17592500       6.24222535
       6.24222535       6.24228627       6.28893815       6.28902661
       6.28902661       6.28925713       6.28925713       6.28960627
      20.74904808      21.69849933      21.69849933      21.69899895
      21.69901466      21.69944858      21.69944858      24.50771648

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -2314.669597597302072

 --------  Informations at step =     3 ------------
  Optimization Method        =                LBFGS
  Total Energy               =     -2314.6695975973
  Internal Pressure [bar]    =      -757.0154167374
  Real energy change         =        -0.0006038037
  Decrease in energy         =                  YES
  Used time                  =               15.148

  Convergence check :
  Max. step size             =         0.0315436888
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0100458984
  Conv. limit for RMS step   =         0.0005000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0003543383
  Conv. limit for gradients  =         0.0001500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0001862988
  Conv. limit for RMS grad.  =         0.0001000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =      -758.0286667374
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      4
 --------------------------

 CELL| Volume [angstrom^3]:                                           174.930598
 CELL| Vector a [angstrom]:       5.593     0.000     0.000   |a| =     5.592705
 CELL| Vector b [angstrom]:      -0.000     5.593     0.000   |b| =     5.592705
 CELL| Vector c [angstrom]:      -0.000    -0.000     5.593   |c| =     5.592705
 CELL| Angle (b,c), alpha [degree]:                                    90.002215
 CELL| Angle (a,c), beta  [degree]:                                    90.002216
 CELL| Angle (a,b), gamma [degree]:                                    90.002216
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         225896          cutoff [a.u.]          225.00
 count for grid        2:          34160          cutoff [a.u.]           75.00
 count for grid        3:          26800          cutoff [a.u.]           25.00
 count for grid        4:          17696          cutoff [a.u.]            8.33
 total gridlevel count  :         304552

 PW_GRID| Information for grid number                                        105
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                               YES
 PW_GRID| Cutoff [a.u.]                                                    225.0
 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)  0.3163E-02     Volume (a.u.^3)      1180.4902
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3888.0        3888        3888
 PW_GRID|   G-Rays                                  54.0          54          54
 PW_GRID|   Real Space Points                     3888.0        3888        3888

 PW_GRID| Information for grid number                                        106
 PW_GRID| Number of the reference grid                                       105
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     75.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.1295E-01     Volume (a.u.^3)      1180.4902
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        2430           0
 PW_GRID|   G-Rays                                  21.1          54           0
 PW_GRID|   Real Space Points                      949.2        1080         675

 PW_GRID| Information for grid number                                        107
 PW_GRID| Number of the reference grid                                       105
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     25.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.8539E-01     Volume (a.u.^3)      1180.4902
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              144.0        1296           0
 PW_GRID|   G-Rays                                   6.0          54           0
 PW_GRID|   Real Space Points                      144.0         144         144

 PW_GRID| Information for grid number                                        108
 PW_GRID| Number of the reference grid                                       105
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3             -7       7                Points:          15
 PW_GRID| Volume element (a.u.^3)  0.3498         Volume (a.u.^3)      1180.4902
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               35.2         720           0
 PW_GRID|   G-Rays                                   2.3          48           0
 PW_GRID|   Real Space Points                       35.2          60          15

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                        105
 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                                        106
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        107
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        108
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3             -7       7                Points:          15
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Number of electrons:                                                        112
 Number of occupied orbitals:                                                 56
 Number of molecular orbitals:                                               216

 Number of orbital functions:                                                216
 Number of independent orbital functions:                                    216

 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
  ------------------------------------------------------------------------------
     1 Pulay/Diag. 0.40E+00    0.4     0.01331097     -2314.6695530916 -2.31E+03
     2 Pulay/Diag. 0.40E+00    0.8     0.00148287     -2314.6651762199  4.38E-03
     3 Pulay/Diag. 0.40E+00    0.8     0.00101730     -2314.6686949939 -3.52E-03
     4 Pulay/Diag. 0.40E+00    0.8     0.00082742     -2314.6695551799 -8.60E-04
     5 Pulay/Diag. 0.40E+00    0.8     0.00030222     -2314.6695645683 -9.39E-06
     6 Pulay/Diag. 0.40E+00    0.8     0.00007585     -2314.6695822775 -1.77E-05
     7 Pulay/Diag. 0.40E+00    0.8     0.00005577     -2314.6695926928 -1.04E-05
     8 Pulay/Diag. 0.40E+00    0.8     0.00003193     -2314.6695895040  3.19E-06
     9 Pulay/Diag. 0.40E+00    0.8     0.00002262     -2314.6695928695 -3.37E-06
    10 Pulay/Diag. 0.40E+00    0.8     0.00001527     -2314.6695904699  2.40E-06
    11 Pulay/Diag. 0.40E+00    0.8     0.00001155     -2314.6695918206 -1.35E-06
    12 Pulay/Diag. 0.40E+00    0.8     0.00000787     -2314.6695909162  9.04E-07
    13 Pulay/Diag. 0.40E+00    0.8     0.00000644     -2314.6695914212 -5.05E-07
    14 Pulay/Diag. 0.40E+00    0.8     0.00000311     -2314.6695909590  4.62E-07
    15 Pulay/Diag. 0.40E+00    0.8     0.00000485     -2314.6695909876 -2.86E-08
    16 Pulay/Diag. 0.40E+00    0.8     0.00000407     -2314.6695901618  8.26E-07
    17 Pulay/Diag. 0.40E+00    0.8     0.00000294     -2314.6695904680 -3.06E-07

  *** SCF run converged in    17 steps ***


  Electronic density on regular grids:        -69.0474572785       42.9525427215
  Core density on regular grids:              112.0000000000        0.0000000000
  Hard and soft densities (Lebedev):         -136.7321740083      -93.7796457323
  Total Rho_soft + Rho1_hard - Rho1_soft     -111.9999855544
  Total charge density (r-space):               0.0000144456
  Total Rho_soft + Rho0_soft (g-space):         0.0000181310

  Overlap energy of the core charge distribution:               0.00000000013142
  Self energy of the core charge distribution:              -1005.28325795782052
  Core Hamiltonian energy:                                  -1295.65783294549828
  Hartree energy:                                             168.54335002105739
  Exchange-correlation energy:                                -43.93946340577044

  GAPW| Exc from hard and soft atomic rho1:                  -122.55213049897129
  GAPW| local Eh = 1 center integrals:                        -15.78025568115631

  Total energy:                                             -2314.66959046802776

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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1         13.994088                              0.005912
       2     Si       1         14.001971                             -0.001971
       3     Si       1         14.001971                             -0.001971
       4     Si       1         14.001971                             -0.001971
       5     Si       1         14.001971                             -0.001971
       6     Si       1         14.001971                             -0.001971
       7     Si       1         14.001971                             -0.001971
       8     Si       1         13.994088                              0.005912
 # Total charge                            112.000000                 -0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1      14.000         14.000                         0.000
      2       Si     1      14.000         14.000                        -0.000
      3       Si     1      14.000         14.000                        -0.000
      4       Si     1      14.000         14.000                        -0.000
      5       Si     1      14.000         14.000                        -0.000
      6       Si     1      14.000         14.000                        -0.000
      7       Si     1      14.000         14.000                        -0.000
      8       Si     1      14.000         14.000                         0.000

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
     -65.01030751     -65.01022619     -65.01022230     -65.01020870
     -65.01020870     -65.01020868     -65.01020868     -65.01020063
      -4.68275041      -4.68266505      -4.68265836      -4.68264111
      -4.68264111      -4.68263967      -4.68263967      -4.68263563
      -3.09060727      -3.09060348      -3.09060348      -3.09059458
      -3.09059458      -3.09059084      -3.09052654      -3.09052654
      -3.09052535      -3.09034296      -3.09034296      -3.09034234
      -3.09034135      -3.09034135      -3.09033922      -3.09010913
      -3.09010913      -3.09010085      -3.08997219      -3.08996992
      -3.08996992      -3.08996277      -3.08995738      -3.08995738
      -0.20918233      -0.06804285      -0.06804285      -0.06788793
      -0.06779446      -0.06750941      -0.06750940       0.11332078
       0.11332078       0.11339121       0.11344761       0.11344761
       0.11359965       0.21211742       0.21277984       0.21277984
 Fermi Energy [eV] :    5.790034
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------
       0.24543920       0.24547007       0.24547007       0.24564359
       0.24564359       0.24582860       0.30069082       0.30069082
       0.30091632       0.30112310       0.50245722       0.55668231
       0.55683769       0.55694780       0.55694780       0.55702031
       0.55702031       0.62466961       0.62466961       0.62517691
       0.66396927       0.66396927       0.66429155       0.66429155
       0.66437454       0.66488533       0.66488533       0.66493749
       0.66507789       0.66511729       0.66545292       0.66545292
       0.77428051       0.80347504       0.80347504       0.96371186
       0.96371186       0.96383929       0.96388162       0.96396737
       0.96396737       0.98112599       0.98154016       0.98154016
       0.98212935       0.98212935       0.98258164       0.98352189
       0.98379263       0.98379264       0.98388484       0.98415593
       0.98415593       1.04134056       1.04172480       1.04172481
       1.04183054       1.04202833       1.04202834       1.06542447
       1.06542447       1.06542793       1.06619176       1.06619176
       1.06624277       1.11078219       1.11078220       1.11099507
       1.11232025       1.11304544       1.11304544       1.20382951
       1.20382951       1.21145983       1.21145983       1.21199781
       1.21203836       1.21273103       1.21273103       1.51272020
       1.51272021       1.51298941       1.51371008       1.51371008
       1.51390202       1.51408881       1.51445154       1.51445154
       1.60161878       1.64990211       1.64990211       1.64995365
       1.65054952       1.65054952       1.65065556       1.86743861
       1.86743861       1.86778618       1.88368937       1.88446037
       1.88446037       1.88449979       1.88486276       1.88486276
       1.88524949       1.88524949       1.88568383       1.88603705
       1.88612587       1.88612588       2.09309661       2.09343482
       2.09343482       2.09390785       2.09390785       2.09413146
       2.20107763       2.23362371       2.23365814       2.23365815
       3.29898186       3.57905417       3.57905417       3.57965506
       3.58010974       3.58079924       3.58079925       4.43510662
       5.99339863       5.99343090       5.99343090       5.99368759
       5.99381935       5.99381935       6.16996580       6.16996580
       6.16998385       6.17005462       6.17005462       6.17006459
       6.17720102       6.17775251       6.17775251       6.24406636
       6.24423812       6.24423813       6.29003630       6.29048282
       6.29048282       6.29172298       6.29172298       6.29194873
      20.75204655      21.70118820      21.70118820      21.70187596
      21.70332971      21.70404652      21.70404653      24.52301645

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -2314.669591068391128

 CELL| Volume [angstrom^3]:                                           175.095976
 CELL| Vector a [angstrom]:       5.594     0.000     0.000   |a| =     5.594467
 CELL| Vector b [angstrom]:      -0.000     5.594     0.000   |b| =     5.594467
 CELL| Vector c [angstrom]:      -0.000    -0.000     5.594   |c| =     5.594467
 CELL| Angle (b,c), alpha [degree]:                                    90.000294
 CELL| Angle (a,c), beta  [degree]:                                    90.000294
 CELL| Angle (a,b), gamma [degree]:                                    90.000294
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         225896          cutoff [a.u.]          225.00
 count for grid        2:          34160          cutoff [a.u.]           75.00
 count for grid        3:          26800          cutoff [a.u.]           25.00
 count for grid        4:          17696          cutoff [a.u.]            8.33
 total gridlevel count  :         304552

 PW_GRID| Information for grid number                                        127
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                               YES
 PW_GRID| Cutoff [a.u.]                                                    225.0
 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)  0.3166E-02     Volume (a.u.^3)      1181.6062
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3888.0        3888        3888
 PW_GRID|   G-Rays                                  54.0          54          54
 PW_GRID|   Real Space Points                     3888.0        3888        3888

 PW_GRID| Information for grid number                                        128
 PW_GRID| Number of the reference grid                                       127
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     75.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.1297E-01     Volume (a.u.^3)      1181.6062
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        2430           0
 PW_GRID|   G-Rays                                  21.1          54           0
 PW_GRID|   Real Space Points                      949.2        1080         675

 PW_GRID| Information for grid number                                        129
 PW_GRID| Number of the reference grid                                       127
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     25.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.8547E-01     Volume (a.u.^3)      1181.6062
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              144.0        1296           0
 PW_GRID|   G-Rays                                   6.0          54           0
 PW_GRID|   Real Space Points                      144.0         144         144

 PW_GRID| Information for grid number                                        130
 PW_GRID| Number of the reference grid                                       127
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3             -7       7                Points:          15
 PW_GRID| Volume element (a.u.^3)  0.3501         Volume (a.u.^3)      1181.6062
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               35.2         720           0
 PW_GRID|   G-Rays                                   2.3          48           0
 PW_GRID|   Real Space Points                       35.2          60          15

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                        127
 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                                        128
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        129
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        130
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3             -7       7                Points:          15
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Number of electrons:                                                        112
 Number of occupied orbitals:                                                 56
 Number of molecular orbitals:                                               216

 Number of orbital functions:                                                216
 Number of independent orbital functions:                                    216

 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
  ------------------------------------------------------------------------------
     1 Pulay/Diag. 0.40E+00    0.4     0.00890802     -2314.6695834929 -2.31E+03
     2 Pulay/Diag. 0.40E+00    0.8     0.00098052     -2314.6725223080 -2.94E-03
     3 Pulay/Diag. 0.40E+00    0.8     0.00066904     -2314.6701963107  2.33E-03
     4 Pulay/Diag. 0.40E+00    0.8     0.00054288     -2314.6696245302  5.72E-04
     5 Pulay/Diag. 0.40E+00    0.8     0.00020300     -2314.6696177447  6.79E-06
     6 Pulay/Diag. 0.40E+00    0.8     0.00006021     -2314.6696067755  1.10E-05
     7 Pulay/Diag. 0.40E+00    0.8     0.00004289     -2314.6695992295  7.55E-06
     8 Pulay/Diag. 0.40E+00    0.8     0.00002487     -2314.6696012785 -2.05E-06
     9 Pulay/Diag. 0.40E+00    0.8     0.00001778     -2314.6695989866  2.29E-06
    10 Pulay/Diag. 0.40E+00    0.8     0.00001204     -2314.6696006126 -1.63E-06
    11 Pulay/Diag. 0.40E+00    0.8     0.00000919     -2314.6695997092  9.03E-07
    12 Pulay/Diag. 0.40E+00    0.8     0.00000625     -2314.6696003146 -6.05E-07
    13 Pulay/Diag. 0.40E+00    0.8     0.00000510     -2314.6695999772  3.37E-07
    14 Pulay/Diag. 0.40E+00    0.8     0.00000182     -2314.6696003297 -3.53E-07

  *** SCF run converged in    14 steps ***


  Electronic density on regular grids:        -69.0475645604       42.9524354396
  Core density on regular grids:              112.0000000000        0.0000000000
  Hard and soft densities (Lebedev):         -136.5428620161      -93.5904403554
  Total Rho_soft + Rho1_hard - Rho1_soft     -111.9999862211
  Total charge density (r-space):               0.0000137789
  Total Rho_soft + Rho0_soft (g-space):         0.0000174738

  Overlap energy of the core charge distribution:               0.00000000012902
  Self energy of the core charge distribution:              -1005.28325795782052
  Core Hamiltonian energy:                                  -1295.66337773656983
  Hartree energy:                                             168.54853514486308
  Exchange-correlation energy:                                -43.93730656691459

  GAPW| Exc from hard and soft atomic rho1:                  -122.55183360197846
  GAPW| local Eh = 1 center integrals:                        -15.78235961142510

  Total energy:                                             -2314.66960032971610

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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1         14.002414                             -0.002414
       2     Si       1         13.999195                              0.000805
       3     Si       1         13.999195                              0.000805
       4     Si       1         13.999195                              0.000805
       5     Si       1         13.999195                              0.000805
       6     Si       1         13.999195                              0.000805
       7     Si       1         13.999195                              0.000805
       8     Si       1         14.002414                             -0.002414
 # Total charge                            112.000000                  0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1      14.000         14.000                        -0.000
      2       Si     1      14.000         14.000                         0.000
      3       Si     1      14.000         14.000                         0.000
      4       Si     1      14.000         14.000                         0.000
      5       Si     1      14.000         14.000                         0.000
      6       Si     1      14.000         14.000                         0.000
      7       Si     1      14.000         14.000                         0.000
      8       Si     1      14.000         14.000                        -0.000

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
     -65.01076444     -65.01067386     -65.01067386     -65.01067386
     -65.01067386     -65.01066985     -65.01066854     -65.01066113
      -4.68317295      -4.68307378      -4.68307378      -4.68307368
      -4.68307368      -4.68306965      -4.68306601      -4.68306077
      -3.09102712      -3.09102544      -3.09102544      -3.09102235
      -3.09102235      -3.09102073      -3.09095163      -3.09095163
      -3.09095146      -3.09076855      -3.09076835      -3.09076784
      -3.09076784      -3.09076778      -3.09076778      -3.09053445
      -3.09053445      -3.09053310      -3.09039603      -3.09039407
      -3.09039407      -3.09039190      -3.09039190      -3.09038922
      -0.20930934      -0.06807336      -0.06807140      -0.06807140
      -0.06803690      -0.06803690      -0.06798148       0.11314526
       0.11314526       0.11315185       0.11315570       0.11318267
       0.11318267       0.21213917       0.21224977       0.21224977
 Fermi Energy [eV] :    5.775610
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------
       0.24525967       0.24528200       0.24528200       0.24528794
       0.24532988       0.24532988       0.30019029       0.30044350
       0.30044350       0.30051422       0.50198150       0.55625065
       0.55625065       0.55627904       0.55627904       0.55628241
       0.55628838       0.62435625       0.62435625       0.62444050
       0.66395656       0.66396530       0.66396530       0.66398851
       0.66405811       0.66405811       0.66427023       0.66429837
       0.66429837       0.66435364       0.66435364       0.66438787
       0.77371068       0.80349759       0.80349759       0.96303639
       0.96305690       0.96305690       0.96307381       0.96307381
       0.96308153       0.98152294       0.98152294       0.98155206
       0.98165182       0.98170982       0.98170982       0.98244583
       0.98244583       0.98248406       0.98252424       0.98252424
       0.98254000       1.04120532       1.04120532       1.04127103
       1.04128001       1.04129257       1.04129258       1.06539253
       1.06540179       1.06540179       1.06552080       1.06553486
       1.06553486       1.10974196       1.10974196       1.10977506
       1.11209980       1.11222000       1.11222000       1.20308377
       1.20308377       1.21124308       1.21126828       1.21126828
       1.21137559       1.21137559       1.21146305       1.51181300
       1.51181300       1.51187073       1.51250499       1.51257111
       1.51257111       1.51262426       1.51262426       1.51272493
       1.60030968       1.64931718       1.64934735       1.64934735
       1.64942080       1.64945588       1.64945588       1.86627143
       1.86627143       1.86632727       1.88338494       1.88338494
       1.88351212       1.88351323       1.88352852       1.88352852
       1.88448622       1.88462646       1.88462646       1.88466823
       1.88466823       1.88476898       2.09218909       2.09218909
       2.09219398       2.09224061       2.09224061       2.09228055
       2.19835658       2.23189697       2.23191537       2.23191537
       3.29841786       3.57879192       3.57883201       3.57883201
       3.57900601       3.57900601       3.57908467       4.43076277
       5.99250138       5.99251334       5.99251334       5.99255714
       5.99255714       5.99258386       6.16920894       6.16920992
       6.16920992       6.16922214       6.16922258       6.16922258
       6.17636163       6.17645265       6.17645265       6.24288426
       6.24292203       6.24292203       6.28967404       6.28967404
       6.28975193       6.28993709       6.28993709       6.28995312
      20.75004967      21.69998232      21.70003792      21.70003792
      21.70037975      21.70037975      21.70045612      24.51289087

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -2314.669600251846532

 --------  Informations at step =     4 ------------
  Optimization Method        =                LBFGS
  Total Energy               =     -2314.6696002518
  Internal Pressure [bar]    =      -341.4668673966
  Real energy change         =        -0.0000026545
  Decrease in energy         =                  YES
  Used time                  =               27.919

  Convergence check :
  Max. step size             =         0.0016966597
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0008829226
  Conv. limit for RMS step   =         0.0005000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0001301046
  Conv. limit for gradients  =         0.0001500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000799586
  Conv. limit for RMS grad.  =         0.0001000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =      -342.4801173966
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      5
 --------------------------

 CELL| Volume [angstrom^3]:                                           175.010148
 CELL| Vector a [angstrom]:       5.594     0.000     0.000   |a| =     5.593553
 CELL| Vector b [angstrom]:       0.000     5.594     0.000   |b| =     5.593553
 CELL| Vector c [angstrom]:       0.000     0.000     5.594   |c| =     5.593553
 CELL| Angle (b,c), alpha [degree]:                                    89.999848
 CELL| Angle (a,c), beta  [degree]:                                    89.999848
 CELL| Angle (a,b), gamma [degree]:                                    89.999848
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         225896          cutoff [a.u.]          225.00
 count for grid        2:          34160          cutoff [a.u.]           75.00
 count for grid        3:          26800          cutoff [a.u.]           25.00
 count for grid        4:          17696          cutoff [a.u.]            8.33
 total gridlevel count  :         304552

 PW_GRID| Information for grid number                                        146
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                               YES
 PW_GRID| Cutoff [a.u.]                                                    225.0
 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)  0.3164E-02     Volume (a.u.^3)      1181.0270
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3888.0        3888        3888
 PW_GRID|   G-Rays                                  54.0          54          54
 PW_GRID|   Real Space Points                     3888.0        3888        3888

 PW_GRID| Information for grid number                                        147
 PW_GRID| Number of the reference grid                                       146
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     75.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.1296E-01     Volume (a.u.^3)      1181.0270
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        2430           0
 PW_GRID|   G-Rays                                  21.1          54           0
 PW_GRID|   Real Space Points                      949.2        1080         675

 PW_GRID| Information for grid number                                        148
 PW_GRID| Number of the reference grid                                       146
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     25.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.8543E-01     Volume (a.u.^3)      1181.0270
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              144.0        1296           0
 PW_GRID|   G-Rays                                   6.0          54           0
 PW_GRID|   Real Space Points                      144.0         144         144

 PW_GRID| Information for grid number                                        149
 PW_GRID| Number of the reference grid                                       146
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3             -7       7                Points:          15
 PW_GRID| Volume element (a.u.^3)  0.3499         Volume (a.u.^3)      1181.0270
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               35.2         720           0
 PW_GRID|   G-Rays                                   2.3          48           0
 PW_GRID|   Real Space Points                       35.2          60          15

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                        146
 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                                        147
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        148
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        149
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3             -7       7                Points:          15
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Number of electrons:                                                        112
 Number of occupied orbitals:                                                 56
 Number of molecular orbitals:                                               216

 Number of orbital functions:                                                216
 Number of independent orbital functions:                                    216

 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
  ------------------------------------------------------------------------------
     1 Pulay/Diag. 0.40E+00    0.4     0.00383832     -2314.6695994613 -2.31E+03
     2 Pulay/Diag. 0.40E+00    0.8     0.00019588     -2314.6680904671  1.51E-03
     3 Pulay/Diag. 0.40E+00    0.8     0.00015275     -2314.6692704177 -1.18E-03
     4 Pulay/Diag. 0.40E+00    0.8     0.00019601     -2314.6695756106 -3.05E-04
     5 Pulay/Diag. 0.40E+00    0.8     0.00003877     -2314.6695886290 -1.30E-05
     6 Pulay/Diag. 0.40E+00    0.8     0.00001343     -2314.6695958680 -7.24E-06
     7 Pulay/Diag. 0.40E+00    0.8     0.00000858     -2314.6696003801 -4.51E-06
     8 Pulay/Diag. 0.40E+00    0.8     0.00000536     -2314.6695997859  5.94E-07
     9 Pulay/Diag. 0.40E+00    0.8     0.00000331     -2314.6696010557 -1.27E-06
    10 Pulay/Diag. 0.40E+00    0.8     0.00000237     -2314.6696003700  6.86E-07

  *** SCF run converged in    10 steps ***


  Electronic density on regular grids:        -69.0475082086       42.9524917914
  Core density on regular grids:              112.0000000000        0.0000000000
  Hard and soft densities (Lebedev):         -136.6406132932      -93.6881357341
  Total Rho_soft + Rho1_hard - Rho1_soft     -111.9999857677
  Total charge density (r-space):               0.0000142323
  Total Rho_soft + Rho0_soft (g-space):         0.0000179225

  Overlap energy of the core charge distribution:               0.00000000013020
  Self energy of the core charge distribution:              -1005.28325795782052
  Core Hamiltonian energy:                                  -1295.66050755939477
  Hartree energy:                                             168.54585060997931
  Exchange-correlation energy:                                -43.93842414579627

  GAPW| Exc from hard and soft atomic rho1:                  -122.55198791373576
  GAPW| local Eh = 1 center integrals:                        -15.78127340335459

  Total energy:                                             -2314.66960036999217

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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1         14.000773                             -0.000773
       2     Si       1         13.999742                              0.000258
       3     Si       1         13.999742                              0.000258
       4     Si       1         13.999742                              0.000258
       5     Si       1         13.999742                              0.000258
       6     Si       1         13.999742                              0.000258
       7     Si       1         13.999742                              0.000258
       8     Si       1         14.000773                             -0.000773
 # Total charge                            112.000000                  0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1      14.000         14.000                        -0.000
      2       Si     1      14.000         14.000                         0.000
      3       Si     1      14.000         14.000                         0.000
      4       Si     1      14.000         14.000                         0.000
      5       Si     1      14.000         14.000                         0.000
      6       Si     1      14.000         14.000                         0.000
      7       Si     1      14.000         14.000                         0.000
      8       Si     1      14.000         14.000                        -0.000

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
     -65.01052693     -65.01043491     -65.01043491     -65.01043491
     -65.01043491     -65.01043292     -65.01043272     -65.01042422
      -4.68295278      -4.68285180      -4.68285180      -4.68285178
      -4.68285178      -4.68284960      -4.68284905      -4.68284401
      -3.09080424      -3.09080373      -3.09080373      -3.09080258
      -3.09080258      -3.09080207      -3.09073078      -3.09073076
      -3.09073076      -3.09054700      -3.09054688      -3.09054675
      -3.09054675      -3.09054674      -3.09054674      -3.09031242
      -3.09031207      -3.09031207      -3.09017194      -3.09017152
      -3.09017152      -3.09017029      -3.09017029      -3.09017007
      -0.20924318      -0.06792303      -0.06792303      -0.06792241
      -0.06791593      -0.06791593      -0.06789943       0.11329149
       0.11329405       0.11329405       0.11329578       0.11329578
       0.11330397       0.21238417       0.21238417       0.21240865
 Fermi Energy [eV] :    5.779933
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------
       0.24543525       0.24544022       0.24544278       0.24544278
       0.24545318       0.24545318       0.30056747       0.30064646
       0.30066335       0.30066335       0.50222885       0.55659324
       0.55660398       0.55660421       0.55660421       0.55660437
       0.55660437       0.62460752       0.62462658       0.62462658
       0.66419563       0.66420018       0.66420018       0.66420339
       0.66420339       0.66423083       0.66468974       0.66469599
       0.66469599       0.66470970       0.66470970       0.66472136
       0.77400647       0.80350425       0.80350425       0.96346574
       0.96347167       0.96347167       0.96347519       0.96347519
       0.96347702       0.98174122       0.98174122       0.98174891
       0.98177071       0.98178592       0.98178592       0.98316424
       0.98317393       0.98317393       0.98318637       0.98319049
       0.98319049       1.04150626       1.04152604       1.04152604
       1.04153218       1.04153218       1.04153731       1.06562868
       1.06563169       1.06563169       1.06565615       1.06566048
       1.06566048       1.11031251       1.11032298       1.11032298
       1.11249344       1.11249344       1.11252109       1.20346972
       1.20346972       1.21169429       1.21169992       1.21169992
       1.21172085       1.21172085       1.21174634       1.51238095
       1.51239831       1.51239831       1.51330471       1.51330471
       1.51331545       1.51332865       1.51334713       1.51334713
       1.60099081       1.64981678       1.64982634       1.64982634
       1.64984307       1.64985425       1.64985425       1.86693788
       1.86695276       1.86695276       1.88397158       1.88400969
       1.88400969       1.88401663       1.88401663       1.88402395
       1.88517067       1.88517067       1.88519232       1.88521451
       1.88522532       1.88522532       2.09295438       2.09295438
       2.09295597       2.09296789       2.09296789       2.09298059
       2.19977534       2.23281759       2.23281759       2.23281996
       3.29870911       3.57940429       3.57941435       3.57941435
       3.57945725       3.57945725       3.57947977       4.43300679
       5.99307647       5.99307647       5.99308066       5.99308714
       5.99309542       5.99309542       6.16963310       6.16963310
       6.16963329       6.16963615       6.16963615       6.16963643
       6.17701334       6.17701334       6.17703218       6.24358136
       6.24358136       6.24358839       6.29043307       6.29043307
       6.29045660       6.29049332       6.29049332       6.29049973
      20.75107674      21.70139979      21.70141430      21.70141430
      21.70150419      21.70150419      21.70152580      24.51815598

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -2314.669600716872992

 --------  Informations at step =     5 ------------
  Optimization Method        =                LBFGS
  Total Energy               =     -2314.6696007169
  Internal Pressure [bar]    =        83.0474167447
  Real energy change         =        -0.0000004650
  Decrease in energy         =                  YES
  Used time                  =                9.494

  Convergence check :
  Max. step size             =         0.0017276587
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0006003577
  Conv. limit for RMS step   =         0.0005000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0000311539
  Conv. limit for gradients  =         0.0001500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000190380
  Conv. limit for RMS grad.  =         0.0001000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =        82.0341667447
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------

 --------------------------
 OPTIMIZATION STEP:      6
 --------------------------

 CELL| Volume [angstrom^3]:                                           175.026592
 CELL| Vector a [angstrom]:       5.594     0.000     0.000   |a| =     5.593728
 CELL| Vector b [angstrom]:       0.000     5.594     0.000   |b| =     5.593728
 CELL| Vector c [angstrom]:       0.000     0.000     5.594   |c| =     5.593728
 CELL| Angle (b,c), alpha [degree]:                                    89.999941
 CELL| Angle (a,c), beta  [degree]:                                    89.999941
 CELL| Angle (a,b), gamma [degree]:                                    89.999941
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         225896          cutoff [a.u.]          225.00
 count for grid        2:          34160          cutoff [a.u.]           75.00
 count for grid        3:          26800          cutoff [a.u.]           25.00
 count for grid        4:          17696          cutoff [a.u.]            8.33
 total gridlevel count  :         304552

 PW_GRID| Information for grid number                                        161
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                               YES
 PW_GRID| Cutoff [a.u.]                                                    225.0
 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)  0.3164E-02     Volume (a.u.^3)      1181.1380
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             3888.0        3888        3888
 PW_GRID|   G-Rays                                  54.0          54          54
 PW_GRID|   Real Space Points                     3888.0        3888        3888

 PW_GRID| Information for grid number                                        162
 PW_GRID| Number of the reference grid                                       161
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     75.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -22      22                Points:          45
 PW_GRID|   Bounds   2            -22      22                Points:          45
 PW_GRID|   Bounds   3            -22      22                Points:          45
 PW_GRID| Volume element (a.u.^3)  0.1296E-01     Volume (a.u.^3)      1181.1380
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              949.2        2430           0
 PW_GRID|   G-Rays                                  21.1          54           0
 PW_GRID|   Real Space Points                      949.2        1080         675

 PW_GRID| Information for grid number                                        163
 PW_GRID| Number of the reference grid                                       161
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     25.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -12      11                Points:          24
 PW_GRID|   Bounds   2            -12      11                Points:          24
 PW_GRID|   Bounds   3            -12      11                Points:          24
 PW_GRID| Volume element (a.u.^3)  0.8544E-01     Volume (a.u.^3)      1181.1380
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              144.0        1296           0
 PW_GRID|   G-Rays                                   6.0          54           0
 PW_GRID|   Real Space Points                      144.0         144         144

 PW_GRID| Information for grid number                                        164
 PW_GRID| Number of the reference grid                                       161
 PW_GRID| Grid distributed over                                    96 processors
 PW_GRID| Real space group dimensions                                     8   12
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      8.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -7       7                Points:          15
 PW_GRID|   Bounds   2             -7       7                Points:          15
 PW_GRID|   Bounds   3             -7       7                Points:          15
 PW_GRID| Volume element (a.u.^3)  0.3500         Volume (a.u.^3)      1181.1380
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               35.2         720           0
 PW_GRID|   G-Rays                                   2.3          48           0
 PW_GRID|   Real Space Points                       35.2          60          15

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                        161
 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                                        162
 RS_GRID|   Bounds   1            -22      22                Points:          45
 RS_GRID|   Bounds   2            -22      22                Points:          45
 RS_GRID|   Bounds   3            -22      22                Points:          45
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        163
 RS_GRID|   Bounds   1            -12      11                Points:          24
 RS_GRID|   Bounds   2            -12      11                Points:          24
 RS_GRID|   Bounds   3            -12      11                Points:          24
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                        164
 RS_GRID|   Bounds   1             -7       7                Points:          15
 RS_GRID|   Bounds   2             -7       7                Points:          15
 RS_GRID|   Bounds   3             -7       7                Points:          15
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 Number of electrons:                                                        112
 Number of occupied orbitals:                                                 56
 Number of molecular orbitals:                                               216

 Number of orbital functions:                                                216
 Number of independent orbital functions:                                    216

 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
  ------------------------------------------------------------------------------
     1 Pulay/Diag. 0.40E+00    0.4     0.00086488     -2314.6696006995 -2.31E+03
     2 Pulay/Diag. 0.40E+00    0.8     0.00008419     -2314.6698903944 -2.90E-04
     3 Pulay/Diag. 0.40E+00    0.8     0.00002716     -2314.6696626430  2.28E-04
     4 Pulay/Diag. 0.40E+00    0.8     0.00005308     -2314.6696055010  5.71E-05
     5 Pulay/Diag. 0.40E+00    0.8     0.00000866     -2314.6696030129  2.49E-06
     6 Pulay/Diag. 0.40E+00    0.8     0.00000582     -2314.6696021339  8.79E-07
     7 Pulay/Diag. 0.40E+00    0.8     0.00000366     -2314.6696008623  1.27E-06
     8 Pulay/Diag. 0.40E+00    0.8     0.00000232     -2314.6696009368 -7.45E-08

  *** SCF run converged in     8 steps ***


  Electronic density on regular grids:        -69.0475190425       42.9524809575
  Core density on regular grids:              112.0000000000        0.0000000000
  Hard and soft densities (Lebedev):         -136.6218059853      -93.6693388313
  Total Rho_soft + Rho1_hard - Rho1_soft     -111.9999861965
  Total charge density (r-space):               0.0000138035
  Total Rho_soft + Rho0_soft (g-space):         0.0000174946

  Overlap energy of the core charge distribution:               0.00000000012998
  Self energy of the core charge distribution:              -1005.28325795782052
  Core Hamiltonian energy:                                  -1295.66105818777146
  Hartree energy:                                             168.54636282485464
  Exchange-correlation energy:                                -43.93820997360643

  GAPW| Exc from hard and soft atomic rho1:                  -122.55195905161411
  GAPW| local Eh = 1 center integrals:                        -15.78147859096329

  Total energy:                                             -2314.66960093679108

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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1         14.000194                             -0.000194
       2     Si       1         13.999935                              0.000065
       3     Si       1         13.999935                              0.000065
       4     Si       1         13.999935                              0.000065
       5     Si       1         13.999935                              0.000065
       6     Si       1         13.999935                              0.000065
       7     Si       1         13.999935                              0.000065
       8     Si       1         14.000194                             -0.000194
 # Total charge                            112.000000                 -0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1      14.000         14.000                        -0.000
      2       Si     1      14.000         14.000                         0.000
      3       Si     1      14.000         14.000                         0.000
      4       Si     1      14.000         14.000                         0.000
      5       Si     1      14.000         14.000                         0.000
      6       Si     1      14.000         14.000                         0.000
      7       Si     1      14.000         14.000                         0.000
      8       Si     1      14.000         14.000                        -0.000

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
     -65.01057231     -65.01047994     -65.01047994     -65.01047994
     -65.01047994     -65.01047918     -65.01047916     -65.01046988
      -4.68299487      -4.68289333      -4.68289333      -4.68289333
      -4.68289333      -4.68289257      -4.68289253      -4.68288655
      -3.09084571      -3.09084555      -3.09084555      -3.09084522
      -3.09084522      -3.09084507      -3.09077303      -3.09077302
      -3.09077302      -3.09058919      -3.09058918      -3.09058914
      -3.09058914      -3.09058913      -3.09058913      -3.09035467
      -3.09035465      -3.09035465      -3.09021373      -3.09021358
      -3.09021358      -3.09021326      -3.09021326      -3.09021314
      -0.20925585      -0.06794225      -0.06794225      -0.06794173
      -0.06794173      -0.06794071      -0.06793892       0.11326914
       0.11326914       0.11326949       0.11327044       0.11327044
       0.11327091       0.21235779       0.21235802       0.21235802
 Fermi Energy [eV] :    5.778556
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------
       0.24541374       0.24541473       0.24541670       0.24541670
       0.24541690       0.24541690       0.30049519       0.30062071
       0.30062142       0.30062142       0.50218145       0.55653768
       0.55653874       0.55653874       0.55653926       0.55653986
       0.55653986       0.62457494       0.62457505       0.62457505
       0.66416505       0.66416515       0.66416515       0.66416827
       0.66416827       0.66417184       0.66462961       0.66462975
       0.66462975       0.66463027       0.66463027       0.66463154
       0.77394977       0.80350314       0.80350314       0.96339350
       0.96339432       0.96339432       0.96339437       0.96339457
       0.96339457       0.98173244       0.98173359       0.98173359
       0.98173426       0.98173508       0.98173508       0.98304598
       0.98304776       0.98304776       0.98304805       0.98304808
       0.98304808       1.04147210       1.04147468       1.04147468
       1.04147628       1.04147628       1.04147673       1.06560919
       1.06561005       1.06561018       1.06561018       1.06561090
       1.06561090       1.11020948       1.11021152       1.11021152
       1.11244064       1.11244064       1.11244111       1.20339575
       1.20339575       1.21163858       1.21163858       1.21164091
       1.21164091       1.21164115       1.21164333       1.51228416
       1.51228635       1.51228635       1.51318041       1.51318401
       1.51318401       1.51318798       1.51318798       1.51319064
       1.60086026       1.64974850       1.64975056       1.64975085
       1.64975085       1.64975334       1.64975334       1.86682068
       1.86682231       1.86682231       1.88390055       1.88390503
       1.88390503       1.88390846       1.88390846       1.88390847
       1.88508726       1.88508859       1.88508859       1.88509611
       1.88509611       1.88509903       2.09282013       2.09282013
       2.09282063       2.09282163       2.09282163       2.09282465
       2.19950333       2.23264288       2.23264438       2.23264438
       3.29865320       3.57933717       3.57933785       3.57933785
       3.57934033       3.57934033       3.57934424       4.43257626
       5.99297914       5.99297915       5.99297972       5.99298045
       5.99298161       5.99298161       6.16955449       6.16955451
       6.16955451       6.16955459       6.16955459       6.16955469
       6.17690445       6.17690558       6.17690558       6.24345382
       6.24345497       6.24345497       6.29034258       6.29034258
       6.29034343       6.29034343       6.29034594       6.29034756
      20.75087975      21.70121499      21.70121658      21.70121658
      21.70122540      21.70122540      21.70122900      24.51714664

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -2314.669600748353332

 --------  Informations at step =     6 ------------
  Optimization Method        =                LBFGS
  Total Energy               =     -2314.6696007484
  Internal Pressure [bar]    =         1.6317671476
  Real energy change         =        -0.0000000315
  Decrease in energy         =                  YES
  Used time                  =                7.870

  Convergence check :
  Max. step size             =         0.0003310502
  Conv. limit for step size  =         0.0010000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0001170261
  Conv. limit for RMS step   =         0.0005000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0000028267
  Conv. limit for gradients  =         0.0001500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000016725
  Conv. limit for RMS grad.  =         0.0001000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =         0.6185171476
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------

 *******************************************************************************
 ***                    GEOMETRY OPTIMIZATION COMPLETED                      ***
 *******************************************************************************

                    Reevaluating energy at the minimum

 CELL| Volume [angstrom^3]:                                           175.026592
 CELL| Vector a [angstrom]:       5.594     0.000     0.000   |a| =     5.593728
 CELL| Vector b [angstrom]:       0.000     5.594     0.000   |b| =     5.593728
 CELL| Vector c [angstrom]:       0.000     0.000     5.594   |c| =     5.593728
 CELL| Angle (b,c), alpha [degree]:                                    89.999941
 CELL| Angle (a,c), beta  [degree]:                                    89.999941
 CELL| Angle (a,b), gamma [degree]:                                    89.999941
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                        112
 Number of occupied orbitals:                                                 56
 Number of molecular orbitals:                                               216

 Number of orbital functions:                                                216
 Number of independent orbital functions:                                    216

 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
  ------------------------------------------------------------------------------
     1 Pulay/Diag. 0.40E+00    0.4     0.00000299     -2314.6696007489 -2.31E+03

  *** SCF run converged in     1 steps ***


  Electronic density on regular grids:        -69.0475191324       42.9524808676
  Core density on regular grids:              112.0000000000        0.0000000000
  Hard and soft densities (Lebedev):         -136.6218065600      -93.6693396153
  Total Rho_soft + Rho1_hard - Rho1_soft     -111.9999860771
  Total charge density (r-space):               0.0000139229
  Total Rho_soft + Rho0_soft (g-space):         0.0000176140

  Overlap energy of the core charge distribution:               0.00000000012998
  Self energy of the core charge distribution:              -1005.28325795782052
  Core Hamiltonian energy:                                  -1295.66105788532968
  Hartree energy:                                             168.54636439600992
  Exchange-correlation energy:                                -43.93821001399395

  GAPW| Exc from hard and soft atomic rho1:                  -122.55195855629091
  GAPW| local Eh = 1 center integrals:                        -15.78148073156212

  Total energy:                                             -2314.66960074885765

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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1         14.000194                             -0.000194
       2     Si       1         13.999935                              0.000065
       3     Si       1         13.999935                              0.000065
       4     Si       1         13.999935                              0.000065
       5     Si       1         13.999935                              0.000065
       6     Si       1         13.999935                              0.000065
       7     Si       1         13.999935                              0.000065
       8     Si       1         14.000194                             -0.000194
 # Total charge                            112.000000                 -0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1      14.000         14.000                        -0.000
      2       Si     1      14.000         14.000                         0.000
      3       Si     1      14.000         14.000                         0.000
      4       Si     1      14.000         14.000                         0.000
      5       Si     1      14.000         14.000                         0.000
      6       Si     1      14.000         14.000                         0.000
      7       Si     1      14.000         14.000                         0.000
      8       Si     1      14.000         14.000                        -0.000

  Total Charge                                                            0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
     -65.01057238     -65.01047979     -65.01047979     -65.01047979
     -65.01047979     -65.01047967     -65.01047967     -65.01046997
      -4.68299490      -4.68289323      -4.68289323      -4.68289323
      -4.68289323      -4.68289283      -4.68289282      -4.68288661
      -3.09084561      -3.09084552      -3.09084552      -3.09084533
      -3.09084533      -3.09084524      -3.09077307      -3.09077306
      -3.09077306      -3.09058923      -3.09058922      -3.09058917
      -3.09058917      -3.09058917      -3.09058917      -3.09035470
      -3.09035468      -3.09035468      -3.09021363      -3.09021355
      -3.09021355      -3.09021337      -3.09021337      -3.09021331
      -0.20925586      -0.06794222      -0.06794222      -0.06794170
      -0.06794170      -0.06794079      -0.06793900       0.11326916
       0.11326916       0.11326952       0.11327042       0.11327042
       0.11327087       0.21235779       0.21235801       0.21235801
 Fermi Energy [eV] :    5.778555
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------
       0.24541374       0.24541473       0.24541670       0.24541670
       0.24541690       0.24541690       0.30049519       0.30062071
       0.30062142       0.30062142       0.50218145       0.55653764
       0.55653871       0.55653871       0.55653930       0.55653987
       0.55653987       0.62457494       0.62457505       0.62457505
       0.66416507       0.66416516       0.66416516       0.66416825
       0.66416825       0.66417180       0.66462959       0.66462975
       0.66462975       0.66463027       0.66463027       0.66463152
       0.77394977       0.80350314       0.80350314       0.96339347
       0.96339433       0.96339433       0.96339435       0.96339458
       0.96339458       0.98173248       0.98173356       0.98173356
       0.98173430       0.98173506       0.98173506       0.98304595
       0.98304777       0.98304777       0.98304807       0.98304807
       0.98304808       1.04147208       1.04147466       1.04147466
       1.04147629       1.04147629       1.04147675       1.06560922
       1.06561008       1.06561017       1.06561017       1.06561088
       1.06561088       1.11020947       1.11021152       1.11021152
       1.11244063       1.11244063       1.11244110       1.20339575
       1.20339575       1.21163858       1.21163858       1.21164091
       1.21164091       1.21164114       1.21164332       1.51228415
       1.51228635       1.51228635       1.51318036       1.51318398
       1.51318398       1.51318800       1.51318800       1.51319068
       1.60086026       1.64974847       1.64975053       1.64975086
       1.64975086       1.64975336       1.64975336       1.86682067
       1.86682231       1.86682231       1.88390050       1.88390500
       1.88390500       1.88390848       1.88390848       1.88390850
       1.88508729       1.88508860       1.88508860       1.88509609
       1.88509609       1.88509900       2.09282013       2.09282013
       2.09282062       2.09282162       2.09282162       2.09282464
       2.19950332       2.23264287       2.23264437       2.23264437
       3.29865319       3.57933704       3.57933790       3.57933790
       3.57934038       3.57934038       3.57934411       4.43257625
       5.99297917       5.99297917       5.99297980       5.99298033
       5.99298154       5.99298154       6.16955444       6.16955444
       6.16955456       6.16955457       6.16955462       6.16955462
       6.17690443       6.17690555       6.17690555       6.24345380
       6.24345495       6.24345495       6.29034256       6.29034256
       6.29034341       6.29034341       6.29034591       6.29034754
      20.75087972      21.70121474      21.70121666      21.70121666
      21.70122548      21.70122548      21.70122876      24.51714661

 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]:            -2314.669600748857647

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    27 x    24 x    27             49268736     100.0%      0.0%      0.0%
 flops    27 x    27 x    24            188956800     100.0%      0.0%      0.0%
 flops    27 x    32 x    27            394149888     100.0%      0.0%      0.0%
 flops    27 x    27 x    32           1511654400     100.0%      0.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                         2.144030E+09     100.0%      0.0%      0.0%
 flops max/rank                    236.196000E+06     100.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                              47656     100.0%      0.0%      0.0%
 number of processed stacks                 28028     100.0%      0.0%      0.0%
 average stack size                                     1.7       0.0       0.0
 marketing flops                     1.227239E+09
 -------------------------------------------------------------------------------
 # multiplications                            172
 max memory usage/rank             578.883584E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                  710016
 MPI messages size (bytes):
  total size                         1.155576E+09
  min size                           0.000000E+00
  max size                          20.736000E+03
  average size                       1.627535E+03
 MPI breakdown and total messages size (bytes):
             size <=      128              603348                        0
       128 < size <=     8192               51510                341708544
      8192 < size <=    32768               55158                813867264
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                   0                        0
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------

 *** WARNING in dbcsr_mm.F:294 :: Using a non-square number of MPI ranks ***
 *** might lead to poor performance. Used ranks: 96 Suggested: 100 196   ***

 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Bcast                5                     12.
 MP_Allreduce         1128                      8.
 MP_Alltoall          4578                  26888.
 MP_ISend            15524                   2095.
 MP_IRecv            16168                   1695.
 -------------------------------------------------------------------------------

 -------------------------------------------------------------------------------
 -                                                                             -
 -                                GRID STATISTICS                              -
 -                                                                             -
 -------------------------------------------------------------------------------
 LP    KERNEL             BACKEND                              COUNT     PERCENT
 1     collocate general  REF                                1739296      17.64%
 1     integrate general  REF                                1624224      16.47%
 2     collocate general  REF                                1572544      15.95%
 2     integrate general  REF                                1468576      14.89%
 0     collocate general  REF                                 487864       4.95%
 0     integrate general  REF                                 455528       4.62%
 3     integrate general  REF                                 347432       3.52%
 3     collocate general  REF                                 341600       3.46%
 1     collocate ortho    REF                                 328272       3.33%
 1     integrate ortho    REF                                 312640       3.17%
 2     collocate ortho    REF                                 300552       3.05%
 2     integrate ortho    REF                                 286240       2.90%
 4     integrate general  REF                                 118448       1.20%
 5     integrate general  REF                                  90824       0.92%
 0     collocate ortho    REF                                  89544       0.91%
 0     integrate ortho    REF                                  85280       0.86%
 3     integrate ortho    REF                                  66664       0.68%
 3     collocate ortho    REF                                  65520       0.66%
 6     integrate general  REF                                  19600       0.20%
 4     collocate general  REF                                  19248       0.20%
 4     integrate ortho    REF                                  18992       0.19%
 5     integrate ortho    REF                                  14312       0.15%
 4     collocate ortho    REF                                   3528       0.04%
 6     integrate ortho    REF                                   3120       0.03%
 7     integrate general  REF                                   1128       0.01%
 7     integrate ortho    REF                                    168       0.00%
 -------------------------------------------------------------------------------

 MEMORY| Estimated peak process memory [MiB]                                 553

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:         228112          cutoff [a.u.]          225.00
 count for grid        2:          44128          cutoff [a.u.]           75.00
 count for grid        3:          39392          cutoff [a.u.]           25.00
 count for grid        4:          27712          cutoff [a.u.]            8.33
 total gridlevel count  :         339344

 -------------------------------------------------------------------------------
 -                                                                             -
 -                         MESSAGE PASSING PERFORMANCE                         -
 -                                                                             -
 -------------------------------------------------------------------------------

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               32
 MP_Bcast             2659                  92921.
 MP_Allreduce         5688                   7708.
 MP_Sync              1742
 MP_Alltoall          4535                1249121.
 MP_ISendRecv       136990                  15538.
 MP_Wait            138700
 MP_ISend            12221                    957.
 MP_IRecv            12289                    956.
 MP_Recv               121                  31104.
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 8.1, the CP2K developers group (2020).
 CP2K is freely available from https://www.cp2k.org/ .

 Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro;
 Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro;
 Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea;
 Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein;
 Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu;
 Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano;
 Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico;
 Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian;
 Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain;
 Mundy,Christopher J.; Plessl,Christian; Watkins,Matt;
 VandeVondele,Joost; Krack,Matthias; Hutter,Juerg. 
 The Journal of Chemical Physics, 152 (19), (2020). 
 CP2K: An electronic structure and molecular dynamics software package -
 Quickstep: Efficient and accurate electronic structure calculations.
 https://doi.org/10.1063/5.0007045

 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. 
 Electronic Structure Calculations on Graphics Processing Units, John
 Wiley & Sons, Ltd, 173-190 (2016). 
 GPU-Accelerated Sparse Matrix-Matrix Multiplication for
 Linear Scaling Density Functional Theory.
 https://doi.org/10.1002/9781118670712.ch8

 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. 
 PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). 
 Sparse matrix multiplication: The distributed block-compressed sparse
 row library.
 https://doi.org/10.1016/j.parco.2014.03.012

 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. 
 WIREs Comput Mol Sci., 4 (1), 15-25 (2014). 
 CP2K: atomistic simulations of condensed matter systems.
 https://doi.org/10.1002/wcms.1159

 Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
 Heinecke, A; Bungartz, H; Lederer, H. 
 Journal of Physics: Condensed Matter, 26 (21), (2014). 
 The ELPA library: scalable parallel eigenvalue solutions for
 electronic structure
 theory and computational science.
 https://doi.org/10.1088/0953-8984/26/21/213201

 Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M. 
 PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007). 
 Efficient and accurate Car-Parrinello-like approach to
 Born-Oppenheimer molecular dynamics.
 https://doi.org/10.1103/PhysRevLett.98.066401

 Frigo, M; Johnson, SG. 
 PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). 
 The design and implementation of FFTW3.
 https://doi.org/10.1109/JPROC.2004.840301

 Kolafa, J. 
 JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). 
 Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules.
 https://doi.org/10.1002/jcc.10385

 Lippert, G; Hutter, J; Parrinello, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999). 
 The Gaussian and augmented-plane-wave density functional method for ab
 initio molecular dynamics simulations.
 https://doi.org/10.1007/s002140050523

 Krack, M; Parrinello, M. 
 PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000). 
 All-electron ab-initio molecular dynamics.
 https://doi.org/10.1039/b001167n

 Perdew, JP; Burke, K; Ernzerhof, M. 
 PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996). 
 Generalized gradient approximation made simple.
 https://doi.org/10.1103/PhysRevLett.77.3865

 BYRD, RH; LU, PH; NOCEDAL, J; ZHU, CY. 
 SIAM JOURNAL ON SCIENTIFIC COMPUTING, 16 (5), 1190-1208 (1995). 
 A LIMITED MEMORY ALGORITHM FOR BOUND CONSTRAINED OPTIMIZATION.
 https://doi.org/10.1137/0916069


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.016    0.018  110.620  110.620
 cp_cell_opt                          1  2.0    0.002    0.003  110.532  110.532
 geoopt_lbfgs                         1  3.0    0.000    0.000  110.530  110.531
 cp_eval_at                           9  4.9    0.004    0.004  110.504  110.505
 cp_opt_gopt_step                     6  4.0    0.000    0.003  109.239  109.239
 qs_forces                            8  6.0    0.002    0.003  109.208  109.208
 qs_energies                          9  6.8    0.006    0.008  103.591  103.592
 scf_env_do_scf                       9  7.8    0.000    0.000   99.465   99.475
 scf_env_do_scf_inner_loop          134  9.0    0.006    0.011   99.464   99.475
 rs_pw_transfer                    1442 14.4    0.008    0.010   85.354   92.147
 mp_waitall_1                    155212 16.5   83.999   90.801   83.999   90.801
 rebuild_ks_matrix                  142 10.8    0.000    0.001   53.475   57.100
 qs_ks_build_kohn_sham_matrix       142 11.8    0.015    0.016   53.475   57.100
 qs_ks_update_qs_env                134 10.0    0.001    0.001   48.835   51.338
 qs_rho_update_rho                  143 10.0    0.002    0.002   49.432   49.434
 calculate_rho_elec                 143 11.0    0.005    0.006   47.093   47.095
 density_rs2pw                      143 12.0    0.004    0.005   43.157   46.618
 rs_pw_transfer_RS2PW_230           294 14.9    0.524    0.548   43.068   46.553
 grid_collocate_task_list           143 12.0    3.924   45.998    3.924   45.998
 integrate_vhg0_rspace              142 12.8    0.011    0.082   42.124   45.547
 rs_pw_transfer_PW2RS_230           293 15.7    0.508    0.529   41.641   45.027
 sum_up_and_integrate               142 12.8    0.004    0.005    4.184   44.974
 integrate_v_rspace                 142 13.8    0.002    0.004    4.179   44.970
 grid_integrate_task_list           142 14.8    3.263   44.056    3.263   44.056
 qs_ks_update_qs_env_forces           8  7.0    0.000    0.000    4.647    5.769
 qs_scf_new_mos                     134 10.0    0.002    0.002    4.201    4.421
 update_ks_atom                     142 12.8    0.305    3.931    0.525    4.067
 mp_sum_d                          2696 11.0    3.424    3.971    3.424    3.971
 prepare_gapw_den                   142 12.8    0.002    0.002    3.767    3.769
 mp_sum_dm                         2584 11.5    3.296    3.560    3.296    3.560
 init_scf_run                         9  7.8    0.000    0.001    3.387    3.388
 scf_env_initial_rho_setup            9  8.8    0.000    0.000    3.363    3.363
 wfi_extrapolate                      9  9.8    0.001    0.001    3.141    3.141
 copy_dbcsr_to_fm                   165 11.0    0.003    0.004    2.680    2.894
 dbcsr_desymmetrize_deep            165 12.0    0.003    0.005    2.569    2.782
 mp_alltoall_i22                    652 13.9    2.541    2.762    2.541    2.762
 calculate_rho_atom_coeff           143 11.0    0.194    2.212    2.337    2.338
 -------------------------------------------------------------------------------

 The number of warnings for this run is : 2
 
 -------------------------------------------------------------------------------
  **** **** ******  **  PROGRAM ENDED AT                 2021-04-26 17:11:08.873
 ***** ** ***  *** **   PROGRAM RAN ON            gadi-cpu-clx-2090.gadi.nci.org
 **    ****   ******    PROGRAM RAN BY                                    hm1876
 ***** **    ** ** **   PROGRAM PROCESS ID                                440756
  **** **  *******  **  PROGRAM STOPPED IN /scratch/ad73/hm1876/Si/cp2k-8.1/supe
                                           rcell_c_cell/5x5x5/PBE
-------------- next part --------------
#Generated by Multiwfn
&GLOBAL
        PROJECT si-pbe-01
        PRINT_LEVEL MEDIUM
        RUN_TYPE CELL_OPT
&END GLOBAL

&FORCE_EVAL
        METHOD Quickstep
        &SUBSYS
                &CELL
                        A     5.43088000     0.00000000     0.00000000
                        B     0.00000000     5.43088000     0.00000000
                        C     0.00000000     0.00000000     5.43088000
                        PERIODIC XYZ #Direction of applied PBC (geometry aspect)
                        MULTIPLE_UNIT_CELL 5 5 5 
                &END CELL
                &COORD
                        Si       0.67886000    0.67886000    0.67886000
                        Si       2.03658000    2.03658000    4.75202000
                        Si       4.75202000    2.03658000    2.03658000
                        Si       2.03658000    4.75202000    2.03658000
                        Si       0.67886000    3.39430000    3.39430000
                        Si       3.39430000    0.67886000    3.39430000
                        Si       3.39430000    3.39430000    0.67886000
                        Si       4.75202000    4.75202000    4.75202000
                &END COORD
                &TOPOLOGY
                        MULTIPLE_UNIT_CELL 5 5 5
                &ENd TOPOLOGY
                &KIND Si   
                        ELEMENT Si
                        BASIS_SET pob-TZVP
                        BASIS_SET plus-pob-TZVP
                        POTENTIAL ALL
                &END KIND
        &END SUBSYS

        &DFT
                BASIS_SET_FILE_NAME  BASIS_pob
                POTENTIAL_FILE_NAME  POTENTIAL
                #   WFN_RESTART_FILE_NAME si-pbe-01-RESTART.wfn
                CHARGE    0 #Net charge
                MULTIPLICITY  1 #Spin multiplicity
                &QS
                        EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
                        METHOD GAPW
                &END QS
                &POISSON
                        PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
                        PSOLVER PERIODIC #The way to solve Poisson equation
                &END POISSON
                &XC
                        &XC_FUNCTIONAL PBE
                        &END XC_FUNCTIONAL
                &END XC
                &MGRID
                        CUTOFF 450
                        REL_CUTOFF 60
                &END MGRID
                &SCF
                        MAX_SCF 200
                        EPS_SCF 3.0E-06 #Convergence threshold of density matrix during SCF
                        #     SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
                        ADDED_MOS 200
                        &DIAGONALIZATION
                                ALGORITHM STANDARD #Algorithm for diagonalization. DAVIDSON is faster for large systems
                        &END DIAGONALIZATION
                        &MIXING #How to mix old and new density matrices
                                METHOD PULAY_MIXING #BROYDEN_MIXING is also a good alternative
                                NPULAY 8 #Default is 4. Number of previous steps stored for the actual mixing scheme
                        &END MIXING
                        &PRINT
                                &RESTART #Use "&RESTART OFF" can prevent generating wfn file
                                        BACKUP_COPIES 0 #Maximum number of backup copies of wfn file
                                &END RESTART
                        &END PRINT
                &END SCF
                &PRINT
                        &MO_CUBES
                                WRITE_CUBE F
                                NHOMO -1
                                NLUMO -1
                        &END MO_CUBES
                &END PRINT
        &END DFT
        STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL

&MOTION
        &CELL_OPT
                MAX_ITER 250 #Maximum number of geometry optimization
                EXTERNAL_PRESSURE 1.01325 #External pressure for cell optimization (bar)
                CONSTRAINT NONE #Can be e.g. Z, XY to fix corresponding cell length
                KEEP_ANGLES F #If T, then cell angles will be kepted
                KEEP_SYMMETRY F #If T, crystal symmetry will be kepted, and symmetry should be specified in &CELL
                TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD
                #The following thresholds of optimization convergence are the default ones
                MAX_DR 1E-3 #Maximum geometry change
                RMS_DR 0.5E-3 #RMS geometry change
                MAX_FORCE 1.5E-4 #Maximum force
                RMS_FORCE 1E-4 #RMS force
                PRESSURE_TOLERANCE 100 #Pressure tolerance (w.r.t EXTERNAL_PRESSURE)
                OPTIMIZER LBFGS #Can also be CG (more robust for difficult cases) or BFGS
        &END CELL_OPT
        &PRINT
                &RESTART
                        BACKUP_COPIES 0 #Maximum number of backing up restart file
                &END RESTART
                &RESTART_HISTORY
                        &EACH
                                CELL_OPT 0 #How often a history .restart file is generated, 0 means never
                        &END EACH
                &END RESTART_HISTORY
        &END PRINT
&END MOTION


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