[CP2K-user] Slow calculating speed of HSE06

ma...@gmail.com ma455... at gmail.com
Fri Apr 9 08:47:52 UTC 2021


Hi,

I'm a beginner of using cp2k7.1. My aim is to use HSE06 to calculate the Si 
(8 atoms) system. However the calculating speed is extremly slow. I used OT 
and ADMM approaches and GAMMA point with 48 cores, but this CELL_OPT 
calculation took around 30 mins to finish. As a comparison, I used VASP to 
run the same geometry with HSE06 and with only 1 core, the calculation 
finished in 50 seconds... So clearly, I must did something wrong in the 
input file resulting in a significant limitation in the calculating speed 
but I couldn't figure out which part is wrong. Could somebody please 
provide some help? Thanks.

Regards,
Hongyang
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 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| Number of 3D layers                                               SINGLE
 DBCSR| Use MPI memory allocation                                              T
 DBCSR| Use RMA algorithm                                                      F
 DBCSR| Use Communication thread                                               T
 DBCSR| Communication thread load                                             87


  **** **** ******  **  PROGRAM STARTED AT               2021-04-09 16:53:38.143
 ***** ** ***  *** **   PROGRAM STARTED ON        gadi-cpu-clx-2310.gadi.nci.org
 **    ****   ******    PROGRAM STARTED BY                                hm1876
 ***** **    ** ** **   PROGRAM PROCESS ID                                150721
  **** **  *******  **  PROGRAM STARTED IN /scratch/ad73/hm1876/Si/cp2k-8.1/HSE/
                                           c_cell/cell_opt

 CP2K| version string:                                          CP2K version 7.1
 CP2K| source code revision number:                                  git:e635599
 CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel mpi3 scalapack mkl       
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                         Fri Sep  4 13:25:29 AEST 2020
 CP2K| Program compiled on                     gadi-cpu-clx-0324.gadi.nci.org.au
 CP2K| Program compiled for                               Linux-x86-64-intel-nci
 CP2K| Data directory path                                 /apps/cp2k/7.1.0/data
 CP2K| Input file name                                             Si_bulk_H.inp
 
 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                        BASIS_MOLOPT
 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_bulk_H
 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                            48
 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            197732028     197732028     197732028     197732028
 MEMORY| MemFree             142656044     142656044     142665060     142664872
 MEMORY| Buffers                     4             4             4             4
 MEMORY| Cached               38902592      38902584      38902592      38902584
 MEMORY| Slab                  7418572       7418572       7418572       7418572
 MEMORY| SReclaimable           828636        828636        828636        828636
 MEMORY| MemLikelyFree       182387276     182387276     182396284     182396096


 *** 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]:                                          160.181
 CELL_TOP| Vector a [angstrom     5.431     0.000     0.000    |a| =       5.431
 CELL_TOP| Vector b [angstrom     0.000     5.431     0.000    |b| =       5.431
 CELL_TOP| Vector c [angstrom     0.000     0.000     5.431    |c| =       5.431
 CELL_TOP| Angle (b,c), alpha [degree]:                                   90.000
 CELL_TOP| Angle (a,c), beta  [degree]:                                   90.000
 CELL_TOP| Angle (a,b), gamma [degree]:                                   90.000
 CELL_TOP| Numerically orthorhombic:                                         YES
 
 GENERATE|  Preliminary Number of Bonds generated:                             0
 GENERATE|  Achieved consistency in connectivity generation.

 CELL| Volume [angstrom^3]:                                              160.181
 CELL| Vector a [angstrom]:       5.431     0.000     0.000    |a| =       5.431
 CELL| Vector b [angstrom]:       0.000     5.431     0.000    |b| =       5.431
 CELL| Vector c [angstrom]:       0.000     0.000     5.431    |c| =       5.431
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 CELL_REF| Volume [angstrom^3]:                                          160.181
 CELL_REF| Vector a [angstrom     5.431     0.000     0.000    |a| =       5.431
 CELL_REF| Vector b [angstrom     0.000     5.431     0.000    |b| =       5.431
 CELL_REF| Vector c [angstrom     0.000     0.000     5.431    |c| =       5.431
 CELL_REF| Angle (b,c), alpha [degree]:                                   90.000
 CELL_REF| Angle (a,c), beta  [degree]:                                   90.000
 CELL_REF| Angle (a,b), gamma [degree]:                                   90.000
 CELL_REF| Numerically orthorhombic:                                         YES

 *******************************************************************************
 *******************************************************************************
 **                                                                           **
 **     #####                         ##              ##                      **
 **    ##   ##            ##          ##              ##                      **
 **   ##     ##                       ##            ######                    **
 **   ##     ##  ##   ##  ##   #####  ##  ##   ####   ##    #####    #####    **
 **   ##     ##  ##   ##  ##  ##      ## ##   ##      ##   ##   ##  ##   ##   **
 **   ##  ## ##  ##   ##  ##  ##      ####     ###    ##   ######   ######    **
 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2019)           **
 **                                                                           **
 *******************************************************************************

 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)sx=0.000sc=1.000{spin unpolarized}           
 FUNCTIONAL| XWPBE:
 FUNCTIONAL| Jochen Heyd and Gustavo E. Scuseria, J. Chem. Phys., 120, 7274 {LDA
 FUNCTIONAL|  version}                                                          

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                200.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               200.0
 QS|                           2) grid level                                66.7
 QS|                           3) grid level                                22.2
 QS|                           4) grid level                                 7.4
 QS| Grid level progression factor:                                          3.0
 QS| Relative density cutoff [a.u.]:                                        30.0
 QS| Consistent realspace mapping and integration 
 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


 ATOMIC KIND INFORMATION

  1. Atomic kind: Si                                    Number of atoms:       8

     Orbital Basis Set                                        DZVP-MOLOPT-SR-GTH

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                4
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                1.256768       0.294045
                                                         0.506394      -0.015884
                                                         0.238884      -0.207657
                                                         0.087337      -0.036225

                          1       2    3s                1.256768      -1.532347
                                                         0.506394       0.524539
                                                         0.238884       0.025013
                                                         0.087337      -0.052203

                          1       3    3px               1.256768       0.152274
                                                         0.506394      -0.154145
                                                         0.238884      -0.115581
                                                         0.087337      -0.028372
                          1       3    3py               1.256768       0.152274
                                                         0.506394      -0.154145
                                                         0.238884      -0.115581
                                                         0.087337      -0.028372
                          1       3    3pz               1.256768       0.152274
                                                         0.506394      -0.154145
                                                         0.238884      -0.115581
                                                         0.087337      -0.028372

                          1       4    4px               1.256768       0.313378
                                                         0.506394      -0.415360
                                                         0.238884      -0.022539
                                                         0.087337       0.078473
                          1       4    4py               1.256768       0.313378
                                                         0.506394      -0.415360
                                                         0.238884      -0.022539
                                                         0.087337       0.078473
                          1       4    4pz               1.256768       0.313378
                                                         0.506394      -0.415360
                                                         0.238884      -0.022539
                                                         0.087337       0.078473

                          1       5    4dx2              1.256768       0.325879
                                                         0.506394       0.163831
                                                         0.238884       0.044076
                                                         0.087337       0.010608
                          1       5    4dxy              1.256768       0.564439
                                                         0.506394       0.283764
                                                         0.238884       0.076342
                                                         0.087337       0.018373
                          1       5    4dxz              1.256768       0.564439
                                                         0.506394       0.283764
                                                         0.238884       0.076342
                                                         0.087337       0.018373
                          1       5    4dy2              1.256768       0.325879
                                                         0.506394       0.163831
                                                         0.238884       0.044076
                                                         0.087337       0.010608
                          1       5    4dyz              1.256768       0.564439
                                                         0.506394       0.283764
                                                         0.238884       0.076342
                                                         0.087337       0.018373
                          1       5    4dz2              1.256768       0.325879
                                                         0.506394       0.163831
                                                         0.238884       0.044076
                                                         0.087337       0.010608

     Auxiliary Fit Basis Set                                              cpFIT3

       Number of orbital shell sets:                                           5
       Number of orbital shells:                                               5
       Number of primitive Cartesian functions:                                7
       Number of Cartesian basis functions:                                   14
       Number of spherical basis functions:                                   13
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    1s                0.096480       0.123378

                          2       1    1s                0.246960      -0.309315
                                                         1.277560       0.429908

                          3       1    1px               0.089490       0.069768
                          3       1    1py               0.089490       0.069768
                          3       1    1pz               0.089490       0.069768

                          4       1    1px               0.295630       0.313983
                                                         2.202470      -0.124968
                          4       1    1py               0.295630       0.313983
                                                         2.202470      -0.124968
                          4       1    1pz               0.295630       0.313983
                                                         2.202470      -0.124968

                          5       1    1dx2              0.450000       0.406941
                          5       1    1dxy              0.450000       0.704842
                          5       1    1dxz              0.450000       0.704842
                          5       1    1dy2              0.450000       0.406941
                          5       1    1dyz              0.450000       0.704842
                          5       1    1dz2              0.450000       0.406941

     GTH Potential information for                                       GTH-PBE

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

       Gaussian exponent of the core charge distribution:               2.582645
       Electronic configuration (s p d ...):                               2   2

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.440000   -6.269288

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

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

                   0    0.435634    8.951742   -2.706271
                                   -2.706271    3.493781
                   1    0.497942    2.431277


 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:                                     8
                             - Shells:                                        40
                             - Primitive Cartesian functions:                 32
                             - Cartesian basis functions:                    112
                             - Spherical basis functions:                    104

  Maximum angular momentum of- Orbital basis functions:                        2
                             - Local part of the GTH pseudopotential:          0
                             - Non-local part of the GTH pseudopotential:      2

  AUX_FIT ADMM-Basis: 
  Total number of            - Shell sets:                                    40
                             - Shells:                                        40
                             - Primitive Cartesian functions:                 56
                             - Cartesian basis functions:                    112
                             - Spherical basis functions:                    104
                               Maximum angular momentum                        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      4.00      28.0855
       2     1 Si  14    2.036580    2.036580    4.752020      4.00      28.0855
       3     1 Si  14    4.752020    2.036580    2.036580      4.00      28.0855
       4     1 Si  14    2.036580    4.752020    2.036580      4.00      28.0855
       5     1 Si  14    0.678860    3.394300    3.394300      4.00      28.0855
       6     1 Si  14    3.394300    0.678860    3.394300      4.00      28.0855
       7     1 Si  14    3.394300    3.394300    0.678860      4.00      28.0855
       8     1 Si  14    4.752020    4.752020    4.752020      4.00      28.0855




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                              20
                        max_scf_history:                                       0
                        max_diis:                                              4
                        --------------------------------------------------------
                        eps_scf:                                        1.00E-06
                        eps_scf_history:                                0.00E+00
                        eps_diis:                                       1.00E-01
                        eps_eigval:                                     1.00E-05
                        --------------------------------------------------------
                        level_shift [a.u.]:                                 0.00
                        --------------------------------------------------------
                        Outer loop SCF in use 
                        No variables optimised in outer loop
                        eps_scf                                         1.00E-06
                        max_scf                                               20
                        No outer loop optimization
                        step_size                                       5.00E-01

 PW_GRID| Information for grid number                                          1
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                    48    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    200.0
 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                             7776.0        7776        7776
 PW_GRID|   G-Rays                                 108.0         108         108
 PW_GRID|   Real Space Points                     7776.0       10368        5184

 PW_GRID| Information for grid number                                          2
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     66.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -20      19                Points:          40
 PW_GRID|   Bounds   2            -20      19                Points:          40
 PW_GRID|   Bounds   3            -20      19                Points:          40
 PW_GRID| Volume element (a.u.^3)  0.1689E-01     Volume (a.u.^3)      1080.9540
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1333.3        1440        1240
 PW_GRID|   G-Rays                                  33.3          36          31
 PW_GRID|   Real Space Points                     1333.3        1400        1200

 PW_GRID| Information for grid number                                          3
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     22.2
 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                              288.0         336         264
 PW_GRID|   G-Rays                                  12.0          14          11
 PW_GRID|   Real Space Points                      288.0         288         288

 PW_GRID| Information for grid number                                          4
 PW_GRID| Number of the reference grid                                         1
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      7.4
 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                               70.3         105          45
 PW_GRID|   G-Rays                                   4.7           7           3
 PW_GRID|   Real Space Points                       70.3          90          30

 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            -20      19                Points:          40
 RS_GRID|   Bounds   2            -20      19                Points:          40
 RS_GRID|   Bounds   3            -20      19                Points:          40
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 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

 *** WARNING in hfx_types.F:1287 :: Periodic Hartree Fock calculation      ***
 *** requested with use of a truncated or shortrange potential. The cutoff ***
 *** radius is larger than half the minimal cell dimension. This may lead  ***
 *** to unphysical total energies. Reduce the cutoff radius in order to    ***
 *** avoid possible problems.                                              ***


  HFX_INFO| Replica ID:                                                        1
  HFX_INFO| EPS_SCHWARZ:                                                 1.0E-06
  HFX_INFO| EPS_SCHWARZ_FORCES                                           1.0E-06
  HFX_INFO| EPS_STORAGE_SCALING:                                         1.0E-01
  HFX_INFO| NBINS:                                                            64
  HFX_INFO| BLOCK_SIZE:                                                        1
  HFX_INFO| FRACTION:                                               0.2500000000
  HFX_INFO| Interaction Potential:                                    SHORTRANGE
  HFX_INFO| Omega:                                                  0.1100000000
  HFX_INFO| Cutoff Radius [angstrom]:                              14.2786927855
  HFX_INFO| NUMBER_OF_SHELLS:                                               AUTO
  HFX_INFO| Number of periodic shells considered:                             -1
  HFX_INFO| Number of periodic cells considered:                             739


 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

 BFGS| Use rational function optimization for step estimation:                NO
 BFGS| Use model Hessian for initial guess:                                   NO
 BFGS| Restart Hessian:                                                       NO
 BFGS| Trust radius:                                                       0.378

 *******************************************************************************
 ***                     STARTING   CELL   OPTIMIZATION                      ***
 ***                                   BFGS                                  ***
 *******************************************************************************

 CELL| Volume [angstrom^3]:                                              160.181
 CELL| Vector a [angstrom]:       5.431     0.000     0.000    |a| =       5.431
 CELL| Vector b [angstrom]:       0.000     5.431     0.000    |b| =       5.431
 CELL| Vector c [angstrom]:       0.000     0.000     5.431    |c| =       5.431
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                             YES

 Number of electrons:                                                         32
 Number of occupied orbitals:                                                 16
 Number of molecular orbitals:                                                16

 Number of orbital functions:                                                104
 Number of independent orbital functions:                                    104

 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                                         10.00
    Total number of valence electrons                                       4.00
    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        0.526541E-01                  -3.659692963728
                          2        0.125823E-01                  -3.661785675622
                          3        0.408986E-04                  -3.661911567360
                          4        0.675570E-07                  -3.661911568709

 Energy components [Hartree]           Total Energy ::           -3.661911568709
                                        Band Energy ::           -0.941881516273
                                     Kinetic Energy ::            1.409736465412
                                   Potential Energy ::           -5.071648034121
                                      Virial (-V/T) ::            3.597585902439
                                        Core Energy ::           -5.690149137281
                                          XC Energy ::           -0.992569238249
                                     Coulomb Energy ::            3.020806806821
                       Total Pseudopotential Energy ::           -7.143143335066
                       Local Pseudopotential Energy ::           -8.006124475851
                    Nonlocal Pseudopotential Energy ::            0.862981140786
                                        Confinement ::            0.432577323720

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

                       1     0          2.000      -0.357276           -9.721984
 
                       1     1          2.000      -0.113664           -3.092965
 

 Total Electron Density at R=0:                                         0.000026
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                           32                31.382                        1.020


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

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

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     177
  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:         179334091528
  HFX_MEM_INFO| Number of sph. ERI's calculated:                        18486296
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                    16601296
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                           0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                    0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                     21
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor ERI's RAM:                         6.18
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                     0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                             0
  HFX_MEM_INFO| Size of buffers [MiB]:                                         0
  HFX_MEM_INFO| Number of periodic image cells considered:                   739
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                     267

     1 OT DIIS     0.15E+00   25.3     0.10082704       -29.7993639572 -2.98E+01
     2 OT DIIS     0.15E+00    0.2     0.11375268       -30.7269514915 -9.28E-01
     3 OT DIIS     0.15E+00    0.2     0.05918577       -31.1540214217 -4.27E-01
     4 OT DIIS     0.15E+00    0.2     0.02822969       -31.3258218452 -1.72E-01
     5 OT DIIS     0.15E+00    0.2     0.01694427       -31.3682972003 -4.25E-02
     6 OT DIIS     0.15E+00    0.2     0.01078318       -31.3920140887 -2.37E-02
     7 OT DIIS     0.15E+00    0.2     0.00870921       -31.4131021385 -2.11E-02
     8 OT DIIS     0.15E+00    0.2     0.00807297       -31.4261684907 -1.31E-02
     9 OT DIIS     0.15E+00    0.2     0.00683488       -31.4433481303 -1.72E-02
    10 OT DIIS     0.15E+00    0.2     0.00614932       -31.4610519173 -1.77E-02
    11 OT DIIS     0.15E+00    0.2     0.00642716       -31.4716967051 -1.06E-02
    12 OT DIIS     0.15E+00    0.2     0.00591811       -31.4795649879 -7.87E-03
    13 OT DIIS     0.15E+00    0.2     0.00571171       -31.4853857934 -5.82E-03
    14 OT DIIS     0.15E+00    0.2     0.00603083       -31.4929102784 -7.52E-03
    15 OT DIIS     0.15E+00    0.2     0.00547603       -31.5027452665 -9.83E-03
    16 OT DIIS     0.15E+00    0.2     0.00445038       -31.5150802043 -1.23E-02
    17 OT DIIS     0.15E+00    0.2     0.00469764       -31.5165801769 -1.50E-03
    18 OT DIIS     0.15E+00    0.2     0.00476810       -31.5284215061 -1.18E-02
    19 OT DIIS     0.15E+00    0.2     0.00430395       -31.5270496572  1.37E-03
    20 OT DIIS     0.15E+00    0.2     0.00724682       -31.5293761605 -2.33E-03

  Leaving inner SCF loop after reaching    20 steps.


  Electronic density on regular grids:        -32.0000000000       -0.0000000000
  Core density on regular grids:               31.9999999949       -0.0000000051
  Total charge density on r-space grids:       -0.0000000051
  Total charge density g-space grids:          -0.0000000051

  Overlap energy of the core charge distribution:               0.00000000005310
  Self energy of the core charge distribution:                -82.06393942512820
  Core Hamiltonian energy:                                     18.04840639688895
  Hartree energy:                                              42.71612544263932
  Exchange-correlation energy:                                 -8.11470550031318
  Hartree-Fock Exchange energy:                                -2.11526307464586

  Total energy:                                               -31.52937616050586

  outer SCF iter =    1 RMS gradient =   0.72E-02 energy =        -31.5293761605

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00    1.1     0.00316156       -31.5332972483 -3.92E-03
     2 OT DIIS     0.15E+00    0.2     0.00197411       -31.5351589643 -1.86E-03
     3 OT DIIS     0.15E+00    0.2     0.00141785       -31.5360416086 -8.83E-04
     4 OT DIIS     0.15E+00    0.2     0.00070596       -31.5365680096 -5.26E-04
     5 OT DIIS     0.15E+00    0.2     0.00021266       -31.5367833010 -2.15E-04
     6 OT DIIS     0.15E+00    0.2     0.00006709       -31.5367985990 -1.53E-05
     7 OT DIIS     0.15E+00    0.2     0.00003792       -31.5367997207 -1.12E-06
     8 OT DIIS     0.15E+00    0.2     0.00001898       -31.5368002000 -4.79E-07
     9 OT DIIS     0.15E+00    0.2     0.00000742       -31.5368002803 -8.03E-08
    10 OT DIIS     0.15E+00    0.2     0.00000249       -31.5368002956 -1.53E-08
    11 OT DIIS     0.15E+00    0.2     0.00000156       -31.5368002971 -1.54E-09
    12 OT DIIS     0.15E+00    0.2     0.00000108       -31.5368002976 -4.62E-10
    13 OT DIIS     0.15E+00    0.2     0.00000042       -31.5368002980 -4.11E-10

  *** SCF run converged in    13 steps ***


  Electronic density on regular grids:        -32.0000000000       -0.0000000000
  Core density on regular grids:               31.9999999949       -0.0000000051
  Total charge density on r-space grids:       -0.0000000051
  Total charge density g-space grids:          -0.0000000051

  Overlap energy of the core charge distribution:               0.00000000005310
  Self energy of the core charge distribution:                -82.06393942512820
  Core Hamiltonian energy:                                     18.07266334648811
  Hartree energy:                                              42.69284491727956
  Exchange-correlation energy:                                 -8.12045411389468
  Hartree-Fock Exchange energy:                                -2.11791502280260

  Total energy:                                               -31.53680029800470

  outer SCF iter =    2 RMS gradient =   0.42E-06 energy =        -31.5368002980
  outer SCF loop converged in   2 iterations or   33 steps


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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1          3.999195                              0.000805
       2     Si       1          4.001571                             -0.001571
       3     Si       1          3.999762                              0.000238
       4     Si       1          4.000123                             -0.000123
       5     Si       1          3.999345                              0.000655
       6     Si       1          3.998917                              0.001083
       7     Si       1          3.999517                              0.000483
       8     Si       1          4.001570                             -0.001570
 # Total charge                             32.000000                 -0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1       4.000          4.000                         0.000
      2       Si     1       4.000          4.000                        -0.000
      3       Si     1       4.000          4.000                         0.000
      4       Si     1       4.000          4.000                        -0.000
      5       Si     1       4.000          4.000                         0.000
      6       Si     1       4.000          4.000                         0.000
      7       Si     1       4.000          4.000                         0.000
      8       Si     1       4.000          4.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
      -0.31716809     -0.15036879     -0.15036552     -0.15036447
      -0.15036440     -0.15036395     -0.15036297      0.04536007
       0.04536048      0.04536115      0.04536169      0.04536211
       0.04536327      0.15604773      0.15604910      0.15605083
 Fermi Energy [eV] :    4.246359
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------


  HFX_MEM_INFO| Number of cart. primitive DERIV's calculated:      2493684454848
  HFX_MEM_INFO| Number of sph. DERIV's calculated:                     221986140
  HFX_MEM_INFO| Number of sph. DERIV's stored in-core:                         0
  HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly:          221986140
  HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]:                    0
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor DERIV's RAM:                       0.00


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -31.536800298071565


 --------  Informations at step =     0 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -31.5368002981
  Internal Pressure [bar]    =    -78856.8462987968
  Used time                  =              255.748
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                              158.863
 CELL| Vector a [angstrom]:       5.416     0.000     0.000    |a| =       5.416
 CELL| Vector b [angstrom]:       0.000     5.416     0.000    |b| =       5.416
 CELL| Vector c [angstrom]:      -0.000     0.000     5.416    |c| =       5.416
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           9400          cutoff [a.u.]          200.00
 count for grid        2:          52192          cutoff [a.u.]           66.67
 count for grid        3:          42760          cutoff [a.u.]           22.22
 count for grid        4:          15624          cutoff [a.u.]            7.41
 total gridlevel count  :         119976

 PW_GRID| Information for grid number                                          5
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                    48    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    200.0
 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)  0.2872E-02     Volume (a.u.^3)      1072.0581
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             7776.0        7776        7776
 PW_GRID|   G-Rays                                 108.0         108         108
 PW_GRID|   Real Space Points                     7776.0       10368        5184

 PW_GRID| Information for grid number                                          6
 PW_GRID| Number of the reference grid                                         5
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     66.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -20      19                Points:          40
 PW_GRID|   Bounds   2            -20      19                Points:          40
 PW_GRID|   Bounds   3            -20      19                Points:          40
 PW_GRID| Volume element (a.u.^3)  0.1675E-01     Volume (a.u.^3)      1072.0581
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1333.3        1440        1240
 PW_GRID|   G-Rays                                  33.3          36          31
 PW_GRID|   Real Space Points                     1333.3        1400        1200

 PW_GRID| Information for grid number                                          7
 PW_GRID| Number of the reference grid                                         5
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     22.2
 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)  0.7755E-01     Volume (a.u.^3)      1072.0581
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              288.0         336         264
 PW_GRID|   G-Rays                                  12.0          14          11
 PW_GRID|   Real Space Points                      288.0         288         288

 PW_GRID| Information for grid number                                          8
 PW_GRID| Number of the reference grid                                         5
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      7.4
 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)  0.3176         Volume (a.u.^3)      1072.0581
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               70.3         105          45
 PW_GRID|   G-Rays                                   4.7           7           3
 PW_GRID|   Real Space Points                       70.3          90          30

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          5
 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                                          6
 RS_GRID|   Bounds   1            -20      19                Points:          40
 RS_GRID|   Bounds   2            -20      19                Points:          40
 RS_GRID|   Bounds   3            -20      19                Points:          40
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                          7
 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                                          8
 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:                                                         32
 Number of occupied orbitals:                                                 16
 Number of molecular orbitals:                                                16

 Number of orbital functions:                                                104
 Number of independent orbital functions:                                    104

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

  ASPC order: 0

  B(1) =   1.000000

 Extrapolation method: ASPC


 SCF WAVEFUNCTION OPTIMIZATION

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

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

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     326
  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:         185809938791
  HFX_MEM_INFO| Number of sph. ERI's calculated:                        18776797
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                    18159770
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                           0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                    0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                     23
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor ERI's RAM:                         6.22
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                     0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                             0
  HFX_MEM_INFO| Size of buffers [MiB]:                                         0
  HFX_MEM_INFO| Number of periodic image cells considered:                   739
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                     373

     1 OT DIIS     0.15E+00   24.8     0.00033404       -31.5390431693 -3.15E+01
     2 OT DIIS     0.15E+00    0.4     0.00012394       -31.5390621619 -1.90E-05
     3 OT DIIS     0.15E+00    0.3     0.00000607       -31.5390651797 -3.02E-06
     4 OT DIIS     0.15E+00    0.3     0.00000318       -31.5390651829 -3.23E-09
     5 OT DIIS     0.15E+00    0.3     0.00000070       -31.5390651833 -4.25E-10

  *** SCF run converged in     5 steps ***


  Electronic density on regular grids:        -32.0000000000       -0.0000000000
  Core density on regular grids:               31.9999999946       -0.0000000054
  Total charge density on r-space grids:       -0.0000000054
  Total charge density g-space grids:          -0.0000000054

  Overlap energy of the core charge distribution:               0.00000000006142
  Self energy of the core charge distribution:                -82.06393942512820
  Core Hamiltonian energy:                                     18.13246270146429
  Hartree energy:                                              42.65481748515310
  Exchange-correlation energy:                                 -8.13465135990124
  Hartree-Fock Exchange energy:                                -2.12775458499771

  Total energy:                                               -31.53906518334834

  outer SCF iter =    1 RMS gradient =   0.70E-06 energy =        -31.5390651833
  outer SCF loop converged in   1 iterations or    5 steps


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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1          4.000169                             -0.000169
       2     Si       1          4.000226                             -0.000226
       3     Si       1          4.000041                             -0.000041
       4     Si       1          3.999966                              0.000034
       5     Si       1          4.000074                             -0.000074
       6     Si       1          3.999883                              0.000117
       7     Si       1          3.999801                              0.000199
       8     Si       1          3.999841                              0.000159
 # Total charge                             32.000000                 -0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1       4.000          4.000                         0.000
      2       Si     1       4.000          4.000                         0.000
      3       Si     1       4.000          4.000                         0.000
      4       Si     1       4.000          4.000                        -0.000
      5       Si     1       4.000          4.000                        -0.000
      6       Si     1       4.000          4.000                        -0.000
      7       Si     1       4.000          4.000                        -0.000
      8       Si     1       4.000          4.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
      -0.31683183     -0.14884497     -0.14884450     -0.14884436
      -0.14884376     -0.14884371     -0.14884319      0.04704439
       0.04704459      0.04704489      0.04704505      0.04704519
       0.04704549      0.15857624      0.15857661      0.15857733
 Fermi Energy [eV] :    4.315109
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------


  HFX_MEM_INFO| Number of cart. primitive DERIV's calculated:      2559704305248
  HFX_MEM_INFO| Number of sph. DERIV's calculated:                     221594184
  HFX_MEM_INFO| Number of sph. DERIV's stored in-core:                         0
  HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly:          221594184
  HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]:                    0
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor DERIV's RAM:                       0.00


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -31.539065183286144


 --------  Informations at step =     1 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -31.5390651833
  Internal Pressure [bar]    =    -71677.0820326496
  Real energy change         =        -0.0022648852
  Predicted change in energy =        -0.0011954805
  Scaling factor             =         0.0000000000
  Step size                  =         0.0282311100
  Trust radius               =         0.3779452266
  Decrease in energy         =                  YES
  Used time                  =              257.018

  Convergence check :
  Max. step size             =         0.0282311100
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0089274129
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0255200274
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0080700169
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =    -71678.0952826496
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                              146.808
 CELL| Vector a [angstrom]:       5.275     0.000     0.000    |a| =       5.275
 CELL| Vector b [angstrom]:       0.000     5.275     0.000    |b| =       5.275
 CELL| Vector c [angstrom]:      -0.000     0.000     5.275    |c| =       5.275
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           9400          cutoff [a.u.]          200.00
 count for grid        2:          52192          cutoff [a.u.]           66.67
 count for grid        3:          42760          cutoff [a.u.]           22.22
 count for grid        4:          15624          cutoff [a.u.]            7.41
 total gridlevel count  :         119976

 PW_GRID| Information for grid number                                          9
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                    48    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    200.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -32      31                Points:          64
 PW_GRID|   Bounds   2            -32      31                Points:          64
 PW_GRID|   Bounds   3            -32      31                Points:          64
 PW_GRID| Volume element (a.u.^3)  0.3779E-02     Volume (a.u.^3)       990.7073
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5461.3        5504        5440
 PW_GRID|   G-Rays                                  85.3          86          85
 PW_GRID|   Real Space Points                     5461.3        8192        4096

 PW_GRID| Information for grid number                                         10
 PW_GRID| Number of the reference grid                                         9
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     66.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -20      19                Points:          40
 PW_GRID|   Bounds   2            -20      19                Points:          40
 PW_GRID|   Bounds   3            -20      19                Points:          40
 PW_GRID| Volume element (a.u.^3)  0.1548E-01     Volume (a.u.^3)       990.7073
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1333.3        1440        1240
 PW_GRID|   G-Rays                                  33.3          36          31
 PW_GRID|   Real Space Points                     1333.3        1400        1200

 PW_GRID| Information for grid number                                         11
 PW_GRID| Number of the reference grid                                         9
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     22.2
 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)  0.7167E-01     Volume (a.u.^3)       990.7073
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              288.0         336         264
 PW_GRID|   G-Rays                                  12.0          14          11
 PW_GRID|   Real Space Points                      288.0         288         288

 PW_GRID| Information for grid number                                         12
 PW_GRID| Number of the reference grid                                         9
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      7.4
 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)  0.2935         Volume (a.u.^3)       990.7073
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               70.3         105          45
 PW_GRID|   G-Rays                                   4.7           7           3
 PW_GRID|   Real Space Points                       70.3          90          30

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          9
 RS_GRID|   Bounds   1            -32      31                Points:          64
 RS_GRID|   Bounds   2            -32      31                Points:          64
 RS_GRID|   Bounds   3            -32      31                Points:          64
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         10
 RS_GRID|   Bounds   1            -20      19                Points:          40
 RS_GRID|   Bounds   2            -20      19                Points:          40
 RS_GRID|   Bounds   3            -20      19                Points:          40
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         11
 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                                         12
 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:                                                         32
 Number of occupied orbitals:                                                 16
 Number of molecular orbitals:                                                16

 Number of orbital functions:                                                104
 Number of independent orbital functions:                                    104

 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

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

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

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     215
  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:         239027678973
  HFX_MEM_INFO| Number of sph. ERI's calculated:                        18922881
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                    18319527
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                           0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                    0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                     23
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor ERI's RAM:                         6.10
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                     0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                             0
  HFX_MEM_INFO| Size of buffers [MiB]:                                         0
  HFX_MEM_INFO| Number of periodic image cells considered:                   823
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                     268

     1 OT DIIS     0.15E+00   32.2     0.00270371       -31.5466365274 -3.15E+01
     2 OT DIIS     0.15E+00    0.4     0.00100553       -31.5478866426 -1.25E-03
     3 OT DIIS     0.15E+00    0.4     0.00004485       -31.5480886838 -2.02E-04
     4 OT DIIS     0.15E+00    0.4     0.00000527       -31.5480890341 -3.50E-07
     5 OT DIIS     0.15E+00    0.4     0.00000315       -31.5480890349 -7.84E-10
     6 OT DIIS     0.15E+00    0.4     0.00000071       -31.5480890347  1.29E-10

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:        -32.0000000000       -0.0000000000
  Core density on regular grids:               31.9999999945       -0.0000000055
  Total charge density on r-space grids:       -0.0000000056
  Total charge density g-space grids:          -0.0000000056

  Overlap energy of the core charge distribution:               0.00000000023726
  Self energy of the core charge distribution:                -82.06393942512820
  Core Hamiltonian energy:                                     18.74147635715043
  Hartree energy:                                              42.27249092171080
  Exchange-correlation energy:                                 -8.27304977736946
  Hartree-Fock Exchange energy:                                -2.22506711133969

  Total energy:                                               -31.54808903473886

  outer SCF iter =    1 RMS gradient =   0.71E-06 energy =        -31.5480890347
  outer SCF loop converged in   1 iterations or    6 steps


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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1          4.000031                             -0.000031
       2     Si       1          3.999945                              0.000055
       3     Si       1          3.999954                              0.000046
       4     Si       1          4.000011                             -0.000011
       5     Si       1          3.999986                              0.000014
       6     Si       1          3.999971                              0.000029
       7     Si       1          4.000034                             -0.000034
       8     Si       1          4.000067                             -0.000067
 # Total charge                             32.000000                 -0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1       4.000          4.000                         0.000
      2       Si     1       4.000          4.000                         0.000
      3       Si     1       4.000          4.000                         0.000
      4       Si     1       4.000          4.000                        -0.000
      5       Si     1       4.000          4.000                         0.000
      6       Si     1       4.000          4.000                        -0.000
      7       Si     1       4.000          4.000                        -0.000
      8       Si     1       4.000          4.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
      -0.31359348     -0.13397650     -0.13397568     -0.13397344
      -0.13397316     -0.13397108     -0.13397059      0.06378499
       0.06378590      0.06378690      0.06378709      0.06378780
       0.06378857      0.18387411      0.18387693      0.18387754
 Fermi Energy [eV] :    5.003562
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------


  HFX_MEM_INFO| Number of cart. primitive DERIV's calculated:      3327424468764
  HFX_MEM_INFO| Number of sph. DERIV's calculated:                     223341924
  HFX_MEM_INFO| Number of sph. DERIV's stored in-core:                         0
  HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly:          223341924
  HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]:                    0
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor DERIV's RAM:                       0.00


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -31.548089034856204


 --------  Informations at step =     2 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -31.5480890349
  Internal Pressure [bar]    =     11118.8349142715
  Real energy change         =        -0.0090238516
  Predicted change in energy =        -0.0101715053
  Scaling factor             =         0.0000000000
  Step size                  =         0.2657212082
  Trust radius               =         0.3779452266
  Decrease in energy         =                  YES
  Used time                  =              335.372

  Convergence check :
  Max. step size             =         0.2657212082
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0840271294
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0037556656
  Conv. limit for gradients  =         0.0004500000
  Conv. for gradients        =                   NO
  RMS gradient               =         0.0011875763
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. for gradients        =                   NO
  Pressure Deviation [bar]   =     11117.8216642715
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                              148.319
 CELL| Vector a [angstrom]:       5.293     0.000     0.000    |a| =       5.293
 CELL| Vector b [angstrom]:      -0.000     5.293     0.000    |b| =       5.293
 CELL| Vector c [angstrom]:      -0.000     0.000     5.293    |c| =       5.293
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           9400          cutoff [a.u.]          200.00
 count for grid        2:          52480          cutoff [a.u.]           66.67
 count for grid        3:          43880          cutoff [a.u.]           22.22
 count for grid        4:          15912          cutoff [a.u.]            7.41
 total gridlevel count  :         121672

 PW_GRID| Information for grid number                                         13
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                    48    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    200.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -32      31                Points:          64
 PW_GRID|   Bounds   2            -32      31                Points:          64
 PW_GRID|   Bounds   3            -32      31                Points:          64
 PW_GRID| Volume element (a.u.^3)  0.3818E-02     Volume (a.u.^3)      1000.9045
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5461.3        5504        5440
 PW_GRID|   G-Rays                                  85.3          86          85
 PW_GRID|   Real Space Points                     5461.3        8192        4096

 PW_GRID| Information for grid number                                         14
 PW_GRID| Number of the reference grid                                        13
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     66.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -20      19                Points:          40
 PW_GRID|   Bounds   2            -20      19                Points:          40
 PW_GRID|   Bounds   3            -20      19                Points:          40
 PW_GRID| Volume element (a.u.^3)  0.1564E-01     Volume (a.u.^3)      1000.9045
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1333.3        1440        1240
 PW_GRID|   G-Rays                                  33.3          36          31
 PW_GRID|   Real Space Points                     1333.3        1400        1200

 PW_GRID| Information for grid number                                         15
 PW_GRID| Number of the reference grid                                        13
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     22.2
 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)  0.7240E-01     Volume (a.u.^3)      1000.9045
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              288.0         336         264
 PW_GRID|   G-Rays                                  12.0          14          11
 PW_GRID|   Real Space Points                      288.0         288         288

 PW_GRID| Information for grid number                                         16
 PW_GRID| Number of the reference grid                                        13
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      7.4
 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)  0.2966         Volume (a.u.^3)      1000.9045
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               70.3         105          45
 PW_GRID|   G-Rays                                   4.7           7           3
 PW_GRID|   Real Space Points                       70.3          90          30

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         13
 RS_GRID|   Bounds   1            -32      31                Points:          64
 RS_GRID|   Bounds   2            -32      31                Points:          64
 RS_GRID|   Bounds   3            -32      31                Points:          64
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         14
 RS_GRID|   Bounds   1            -20      19                Points:          40
 RS_GRID|   Bounds   2            -20      19                Points:          40
 RS_GRID|   Bounds   3            -20      19                Points:          40
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         15
 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                                         16
 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:                                                         32
 Number of occupied orbitals:                                                 16
 Number of molecular orbitals:                                                16

 Number of orbital functions:                                                104
 Number of independent orbital functions:                                    104

 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

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

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

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     215
  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:         233265846682
  HFX_MEM_INFO| Number of sph. ERI's calculated:                        18923199
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                    18246705
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                           0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                    0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                     23
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor ERI's RAM:                         6.06
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                     0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                             0
  HFX_MEM_INFO| Size of buffers [MiB]:                                         0
  HFX_MEM_INFO| Number of periodic image cells considered:                   823
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                     269

     1 OT DIIS     0.15E+00   31.2     0.00477749       -31.5436887024 -3.15E+01
     2 OT DIIS     0.15E+00    0.4     0.00177531       -31.5475922229 -3.90E-03
     3 OT DIIS     0.15E+00    0.4     0.00007812       -31.5482219308 -6.30E-04
     4 OT DIIS     0.15E+00    0.4     0.00000876       -31.5482230826 -1.15E-06
     5 OT DIIS     0.15E+00    0.4     0.00000522       -31.5482230918 -9.23E-09
     6 OT DIIS     0.15E+00    0.4     0.00000059       -31.5482230945 -2.64E-09

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:        -32.0000000000       -0.0000000000
  Core density on regular grids:               31.9999999944       -0.0000000056
  Total charge density on r-space grids:       -0.0000000056
  Total charge density g-space grids:          -0.0000000056

  Overlap energy of the core charge distribution:               0.00000000019987
  Self energy of the core charge distribution:                -82.06393942512820
  Core Hamiltonian energy:                                     18.65871136195038
  Hartree energy:                                              42.32386377483037
  Exchange-correlation energy:                                 -8.25481259605714
  Hartree-Fock Exchange energy:                                -2.21204621026318

  Total energy:                                               -31.54822309446791

  outer SCF iter =    1 RMS gradient =   0.59E-06 energy =        -31.5482230945
  outer SCF loop converged in   1 iterations or    6 steps


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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1          3.999920                              0.000080
       2     Si       1          3.999935                              0.000065
       3     Si       1          4.000032                             -0.000032
       4     Si       1          4.000130                             -0.000130
       5     Si       1          3.999990                              0.000010
       6     Si       1          3.999896                              0.000104
       7     Si       1          4.000053                             -0.000053
       8     Si       1          4.000043                             -0.000043
 # Total charge                             32.000000                 -0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1       4.000          4.000                         0.000
      2       Si     1       4.000          4.000                        -0.000
      3       Si     1       4.000          4.000                         0.000
      4       Si     1       4.000          4.000                        -0.000
      5       Si     1       4.000          4.000                         0.000
      6       Si     1       4.000          4.000                         0.000
      7       Si     1       4.000          4.000                        -0.000
      8       Si     1       4.000          4.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
      -0.31402080     -0.13594058     -0.13594003     -0.13593828
      -0.13593728     -0.13593543     -0.13593526      0.06154069
       0.06154140      0.06154208      0.06154221      0.06154287
       0.06154342      0.18049454      0.18049595      0.18049656
 Fermi Energy [eV] :    4.911561
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------


  HFX_MEM_INFO| Number of cart. primitive DERIV's calculated:      3225319306320
  HFX_MEM_INFO| Number of sph. DERIV's calculated:                     223588884
  HFX_MEM_INFO| Number of sph. DERIV's stored in-core:                         0
  HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly:          223588884
  HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]:                    0
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor DERIV's RAM:                       0.00


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -31.548223094565039


 --------  Informations at step =     3 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -31.5482230946
  Internal Pressure [bar]    =     -1074.6303907941
  Real energy change         =        -0.0001340597
  Predicted change in energy =        -0.0001920136
  Scaling factor             =         0.0000000000
  Step size                  =         0.0340870735
  Trust radius               =         0.3779452266
  Decrease in energy         =                  YES
  Used time                  =              325.939

  Convergence check :
  Max. step size             =         0.0340870735
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0107790638
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                   NO
  Max. gradient              =         0.0003659327
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0001157491
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =     -1075.6436407941
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                   NO
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                              148.184
 CELL| Vector a [angstrom]:       5.292     0.000     0.000    |a| =       5.292
 CELL| Vector b [angstrom]:      -0.000     5.292     0.000    |b| =       5.292
 CELL| Vector c [angstrom]:      -0.000     0.000     5.292    |c| =       5.292
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           9400          cutoff [a.u.]          200.00
 count for grid        2:          52480          cutoff [a.u.]           66.67
 count for grid        3:          43880          cutoff [a.u.]           22.22
 count for grid        4:          15912          cutoff [a.u.]            7.41
 total gridlevel count  :         121672

 PW_GRID| Information for grid number                                         17
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                    48    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    200.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -32      31                Points:          64
 PW_GRID|   Bounds   2            -32      31                Points:          64
 PW_GRID|   Bounds   3            -32      31                Points:          64
 PW_GRID| Volume element (a.u.^3)  0.3815E-02     Volume (a.u.^3)       999.9966
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5461.3        5504        5440
 PW_GRID|   G-Rays                                  85.3          86          85
 PW_GRID|   Real Space Points                     5461.3        8192        4096

 PW_GRID| Information for grid number                                         18
 PW_GRID| Number of the reference grid                                        17
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     66.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -20      19                Points:          40
 PW_GRID|   Bounds   2            -20      19                Points:          40
 PW_GRID|   Bounds   3            -20      19                Points:          40
 PW_GRID| Volume element (a.u.^3)  0.1562E-01     Volume (a.u.^3)       999.9966
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1333.3        1440        1240
 PW_GRID|   G-Rays                                  33.3          36          31
 PW_GRID|   Real Space Points                     1333.3        1400        1200

 PW_GRID| Information for grid number                                         19
 PW_GRID| Number of the reference grid                                        17
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     22.2
 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)  0.7234E-01     Volume (a.u.^3)       999.9966
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              288.0         336         264
 PW_GRID|   G-Rays                                  12.0          14          11
 PW_GRID|   Real Space Points                      288.0         288         288

 PW_GRID| Information for grid number                                         20
 PW_GRID| Number of the reference grid                                        17
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      7.4
 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)  0.2963         Volume (a.u.^3)       999.9966
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               70.3         105          45
 PW_GRID|   G-Rays                                   4.7           7           3
 PW_GRID|   Real Space Points                       70.3          90          30

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         17
 RS_GRID|   Bounds   1            -32      31                Points:          64
 RS_GRID|   Bounds   2            -32      31                Points:          64
 RS_GRID|   Bounds   3            -32      31                Points:          64
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         18
 RS_GRID|   Bounds   1            -20      19                Points:          40
 RS_GRID|   Bounds   2            -20      19                Points:          40
 RS_GRID|   Bounds   3            -20      19                Points:          40
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         19
 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                                         20
 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:                                                         32
 Number of occupied orbitals:                                                 16
 Number of molecular orbitals:                                                16

 Number of orbital functions:                                                104
 Number of independent orbital functions:                                    104

 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

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

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

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     217
  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:         231938473296
  HFX_MEM_INFO| Number of sph. ERI's calculated:                        18894138
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                    18299249
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                           0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                    0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                     23
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor ERI's RAM:                         6.09
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                     0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                             0
  HFX_MEM_INFO| Size of buffers [MiB]:                                         0
  HFX_MEM_INFO| Number of periodic image cells considered:                   823
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                     271

     1 OT DIIS     0.15E+00   31.1     0.00370190       -31.5455483848 -3.15E+01
     2 OT DIIS     0.15E+00    0.4     0.00137535       -31.5478912590 -2.34E-03
     3 OT DIIS     0.15E+00    0.4     0.00006151       -31.5482691165 -3.78E-04
     4 OT DIIS     0.15E+00    0.4     0.00000769       -31.5482698346 -7.18E-07
     5 OT DIIS     0.15E+00    0.4     0.00000458       -31.5482698417 -7.07E-09
     6 OT DIIS     0.15E+00    0.4     0.00000120       -31.5482698441 -2.37E-09
     7 OT DIIS     0.15E+00    0.4     0.00000048       -31.5482698449 -7.79E-10

  *** SCF run converged in     7 steps ***


  Electronic density on regular grids:        -32.0000000000       -0.0000000000
  Core density on regular grids:               31.9999999944       -0.0000000056
  Total charge density on r-space grids:       -0.0000000057
  Total charge density g-space grids:          -0.0000000057

  Overlap energy of the core charge distribution:               0.00000000020294
  Self energy of the core charge distribution:                -82.06393942512820
  Core Hamiltonian energy:                                     18.66646663421754
  Hartree energy:                                              42.31891629703507
  Exchange-correlation energy:                                 -8.25646112407442
  Hartree-Fock Exchange energy:                                -2.21325222710786

  Total energy:                                               -31.54826984485494

  outer SCF iter =    1 RMS gradient =   0.48E-06 energy =        -31.5482698449
  outer SCF loop converged in   1 iterations or    7 steps


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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1          4.000056                             -0.000056
       2     Si       1          3.999755                              0.000245
       3     Si       1          4.000021                             -0.000021
       4     Si       1          4.000020                             -0.000020
       5     Si       1          4.000144                             -0.000144
       6     Si       1          3.999994                              0.000006
       7     Si       1          3.999926                              0.000074
       8     Si       1          4.000084                             -0.000084
 # Total charge                             32.000000                  0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1       4.000          4.000                         0.000
      2       Si     1       4.000          4.000                         0.000
      3       Si     1       4.000          4.000                         0.000
      4       Si     1       4.000          4.000                         0.000
      5       Si     1       4.000          4.000                         0.000
      6       Si     1       4.000          4.000                        -0.000
      7       Si     1       4.000          4.000                        -0.000
      8       Si     1       4.000          4.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
      -0.31398710     -0.13576870     -0.13576833     -0.13576750
      -0.13576722     -0.13576584     -0.13576552      0.06174258
       0.06174310      0.06174403      0.06174415      0.06174482
       0.06174538      0.18079801      0.18079877      0.18079902
 Fermi Energy [eV] :    4.919792
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------


  HFX_MEM_INFO| Number of cart. primitive DERIV's calculated:      3243517470552
  HFX_MEM_INFO| Number of sph. DERIV's calculated:                     224052396
  HFX_MEM_INFO| Number of sph. DERIV's stored in-core:                         0
  HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly:          224052396
  HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]:                    0
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor DERIV's RAM:                       0.00


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -31.548269844967887


 --------  Informations at step =     4 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -31.5482698450
  Internal Pressure [bar]    =        32.5057675918
  Real energy change         =        -0.0000467504
  Predicted change in energy =        -0.0000016605
  Scaling factor             =         0.0000000000
  Step size                  =         0.0030257228
  Trust radius               =         0.3779452266
  Decrease in energy         =                  YES
  Used time                  =              326.392

  Convergence check :
  Max. step size             =         0.0030257228
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                   NO
  RMS step size              =         0.0009567968
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0000109462
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000049594
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =        31.4925175918
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------

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

 CELL| Volume [angstrom^3]:                                              148.188
 CELL| Vector a [angstrom]:       5.292     0.000     0.000    |a| =       5.292
 CELL| Vector b [angstrom]:      -0.000     5.292     0.000    |b| =       5.292
 CELL| Vector c [angstrom]:      -0.000     0.000     5.292    |c| =       5.292
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                              NO

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:           9400          cutoff [a.u.]          200.00
 count for grid        2:          52480          cutoff [a.u.]           66.67
 count for grid        3:          43880          cutoff [a.u.]           22.22
 count for grid        4:          15912          cutoff [a.u.]            7.41
 total gridlevel count  :         121672

 PW_GRID| Information for grid number                                         21
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                    48    1
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                    200.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -32      31                Points:          64
 PW_GRID|   Bounds   2            -32      31                Points:          64
 PW_GRID|   Bounds   3            -32      31                Points:          64
 PW_GRID| Volume element (a.u.^3)  0.3815E-02     Volume (a.u.^3)      1000.0223
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             5461.3        5504        5440
 PW_GRID|   G-Rays                                  85.3          86          85
 PW_GRID|   Real Space Points                     5461.3        8192        4096

 PW_GRID| Information for grid number                                         22
 PW_GRID| Number of the reference grid                                        21
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     66.7
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -20      19                Points:          40
 PW_GRID|   Bounds   2            -20      19                Points:          40
 PW_GRID|   Bounds   3            -20      19                Points:          40
 PW_GRID| Volume element (a.u.^3)  0.1563E-01     Volume (a.u.^3)      1000.0223
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                             1333.3        1440        1240
 PW_GRID|   G-Rays                                  33.3          36          31
 PW_GRID|   Real Space Points                     1333.3        1400        1200

 PW_GRID| Information for grid number                                         23
 PW_GRID| Number of the reference grid                                        21
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                     22.2
 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)  0.7234E-01     Volume (a.u.^3)      1000.0223
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                              288.0         336         264
 PW_GRID|   G-Rays                                  12.0          14          11
 PW_GRID|   Real Space Points                      288.0         288         288

 PW_GRID| Information for grid number                                         24
 PW_GRID| Number of the reference grid                                        21
 PW_GRID| Grid distributed over                                    48 processors
 PW_GRID| Real space group dimensions                                     6    8
 PW_GRID| the grid is blocked:                                                NO
 PW_GRID| Cutoff [a.u.]                                                      7.4
 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)  0.2963         Volume (a.u.^3)      1000.0223
 PW_GRID| Grid span                                                    FULLSPACE
 PW_GRID|   Distribution                         Average         Max         Min
 PW_GRID|   G-Vectors                               70.3         105          45
 PW_GRID|   G-Rays                                   4.7           7           3
 PW_GRID|   Real Space Points                       70.3          90          30

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                         21
 RS_GRID|   Bounds   1            -32      31                Points:          64
 RS_GRID|   Bounds   2            -32      31                Points:          64
 RS_GRID|   Bounds   3            -32      31                Points:          64
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         22
 RS_GRID|   Bounds   1            -20      19                Points:          40
 RS_GRID|   Bounds   2            -20      19                Points:          40
 RS_GRID|   Bounds   3            -20      19                Points:          40
 RS_GRID| Real space fully replicated
 RS_GRID| Group size                                                           1

 RS_GRID| Information for grid number                                         23
 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                                         24
 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:                                                         32
 Number of occupied orbitals:                                                 16
 Number of molecular orbitals:                                                16

 Number of orbital functions:                                                104
 Number of independent orbital functions:                                    104

 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

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

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

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     219
  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:         233283628828
  HFX_MEM_INFO| Number of sph. ERI's calculated:                        18927234
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                    18284004
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                           0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                    0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                     24
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor ERI's RAM:                         6.05
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                     0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                             0
  HFX_MEM_INFO| Size of buffers [MiB]:                                         0
  HFX_MEM_INFO| Number of periodic image cells considered:                   823
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                     273

     1 OT DIIS     0.15E+00   31.2     0.00209594       -31.5473545138 -3.15E+01
     2 OT DIIS     0.15E+00    0.4     0.00077907       -31.5481061816 -7.52E-04
     3 OT DIIS     0.15E+00    0.4     0.00003412       -31.5482277039 -1.22E-04
     4 OT DIIS     0.15E+00    0.4     0.00000694       -31.5482279225 -2.19E-07
     5 OT DIIS     0.15E+00    0.4     0.00000312       -31.5482279272 -4.71E-09
     6 OT DIIS     0.15E+00    0.4     0.00000124       -31.5482279293 -2.08E-09
     7 OT DIIS     0.15E+00    0.4     0.00000060       -31.5482279300 -6.48E-10

  *** SCF run converged in     7 steps ***


  Electronic density on regular grids:        -32.0000000000       -0.0000000000
  Core density on regular grids:               31.9999999944       -0.0000000056
  Total charge density on r-space grids:       -0.0000000057
  Total charge density g-space grids:          -0.0000000057

  Overlap energy of the core charge distribution:               0.00000000020285
  Self energy of the core charge distribution:                -82.06393942512820
  Core Hamiltonian energy:                                     18.66577169539300
  Hartree energy:                                              42.31947862487601
  Exchange-correlation energy:                                 -8.25637655616875
  Hartree-Fock Exchange energy:                                -2.21316226913309

  Total energy:                                               -31.54822792995817

  outer SCF iter =    1 RMS gradient =   0.60E-06 energy =        -31.5482279300
  outer SCF loop converged in   1 iterations or    7 steps


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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1          4.000442                             -0.000442
       2     Si       1          4.000023                             -0.000023
       3     Si       1          4.000233                             -0.000233
       4     Si       1          4.000030                             -0.000030
       5     Si       1          4.000200                             -0.000200
       6     Si       1          3.999569                              0.000431
       7     Si       1          3.999789                              0.000211
       8     Si       1          3.999714                              0.000286
 # Total charge                             32.000000                  0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1       4.000          4.000                         0.000
      2       Si     1       4.000          4.000                         0.000
      3       Si     1       4.000          4.000                         0.000
      4       Si     1       4.000          4.000                         0.000
      5       Si     1       4.000          4.000                         0.000
      6       Si     1       4.000          4.000                        -0.000
      7       Si     1       4.000          4.000                        -0.000
      8       Si     1       4.000          4.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
      -0.31398564     -0.13577071     -0.13577016     -0.13576906
      -0.13576850     -0.13576751     -0.13576712      0.06173300
       0.06173355      0.06173462      0.06173477      0.06173517
       0.06173563      0.18078390      0.18078418      0.18078500
 Fermi Energy [eV] :    4.919410
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------


  HFX_MEM_INFO| Number of cart. primitive DERIV's calculated:      3251480577036
  HFX_MEM_INFO| Number of sph. DERIV's calculated:                     224384268
  HFX_MEM_INFO| Number of sph. DERIV's stored in-core:                         0
  HFX_MEM_INFO| Number of sph. DERIV's calculated on the fly:          224384268
  HFX_MEM_INFO| Total memory consumption DERIV's RAM [MiB]:                    0
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor DERIV's RAM:                       0.00


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -31.548227930115434


 --------  Informations at step =     5 ------------
  Optimization Method        =                 BFGS
  Total Energy               =       -31.5482279301
  Internal Pressure [bar]    =       -45.4123108118
  Real energy change         =         0.0000419149
  Predicted change in energy =        -0.0000000016
  Scaling factor             =         0.0000000000
  Step size                  =         0.0000859053
  Trust radius               =         0.3779452266
  Decrease in energy         =                   NO
  Used time                  =              326.629

  Convergence check :
  Max. step size             =         0.0000859053
  Conv. limit for step size  =         0.0030000000
  Convergence in step size   =                  YES
  RMS step size              =         0.0000273183
  Conv. limit for RMS step   =         0.0015000000
  Convergence in RMS step    =                  YES
  Max. gradient              =         0.0000158955
  Conv. limit for gradients  =         0.0004500000
  Conv. in gradients         =                  YES
  RMS gradient               =         0.0000061117
  Conv. limit for RMS grad.  =         0.0003000000
  Conv. in RMS gradients     =                  YES
  Pressure Deviation [bar]   =       -46.4255608118
  Pressure Tolerance [bar]   =       100.0000000000
  Conv. for  PRESSURE        =                  YES
 ---------------------------------------------------

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

                    Reevaluating energy at the minimum

 CELL| Volume [angstrom^3]:                                              148.188
 CELL| Vector a [angstrom]:       5.292     0.000     0.000    |a| =       5.292
 CELL| Vector b [angstrom]:      -0.000     5.292     0.000    |b| =       5.292
 CELL| Vector c [angstrom]:      -0.000     0.000     5.292    |c| =       5.292
 CELL| Angle (b,c), alpha [degree]:                                       90.000
 CELL| Angle (a,c), beta  [degree]:                                       90.000
 CELL| Angle (a,b), gamma [degree]:                                       90.000
 CELL| Numerically orthorhombic:                                              NO

 Number of electrons:                                                         32
 Number of occupied orbitals:                                                 16
 Number of molecular orbitals:                                                16

 Number of orbital functions:                                                104
 Number of independent orbital functions:                                    104

 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

  ----------------------------------- OT ---------------------------------------
  Minimizer      : DIIS                : direct inversion
                                         in the iterative subspace
                                         using   7 DIIS vectors
                                         safer DIIS on
  Preconditioner : FULL_ALL            : diagonalization, state selective
  Precond_solver : DEFAULT
  stepsize       :    0.15000000                  energy_gap     :    0.08000000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

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

  HFX_MEM_INFO| Est. max. program size before HFX [MiB]:                     220
  HFX_MEM_INFO| Number of cart. primitive ERI's calculated:         232882451464
  HFX_MEM_INFO| Number of sph. ERI's calculated:                        18927318
  HFX_MEM_INFO| Number of sph. ERI's stored in-core:                    18288977
  HFX_MEM_INFO| Number of sph. ERI's stored on disk:                           0
  HFX_MEM_INFO| Number of sph. ERI's calculated on the fly:                    0
  HFX_MEM_INFO| Total memory consumption ERI's RAM [MiB]:                     23
  HFX_MEM_INFO| Whereof max-vals [MiB]:                                        1
  HFX_MEM_INFO| Total compression factor ERI's RAM:                         6.09
  HFX_MEM_INFO| Total memory consumption ERI's disk [MiB]:                     0
  HFX_MEM_INFO| Total compression factor ERI's disk:                        0.00
  HFX_MEM_INFO| Size of density/Fock matrix [MiB]:                             0
  HFX_MEM_INFO| Size of buffers [MiB]:                                         0
  HFX_MEM_INFO| Number of periodic image cells considered:                   823
  HFX_MEM_INFO| Est. max. program size after HFX  [MiB]:                     275

     1 OT DIIS     0.15E+00   31.1     0.00043559       -31.5481891017 -3.15E+01
     2 OT DIIS     0.15E+00    0.4     0.00016233       -31.5482215828 -3.25E-05
     3 OT DIIS     0.15E+00    0.4     0.00000856       -31.5482268614 -5.28E-06
     4 OT DIIS     0.15E+00    0.4     0.00000467       -31.5482268752 -1.38E-08
     5 OT DIIS     0.15E+00    0.4     0.00000196       -31.5482268777 -2.52E-09
     6 OT DIIS     0.15E+00    0.4     0.00000084       -31.5482268790 -1.26E-09

  *** SCF run converged in     6 steps ***


  Electronic density on regular grids:        -32.0000000000       -0.0000000000
  Core density on regular grids:               31.9999999944       -0.0000000056
  Total charge density on r-space grids:       -0.0000000057
  Total charge density g-space grids:          -0.0000000057

  Overlap energy of the core charge distribution:               0.00000000020285
  Self energy of the core charge distribution:                -82.06393942512820
  Core Hamiltonian energy:                                     18.66578247633694
  Hartree energy:                                              42.31946925639861
  Exchange-correlation energy:                                 -8.25637764941370
  Hartree-Fock Exchange energy:                                -2.21316153735930

  Total energy:                                               -31.54822687896282

  outer SCF iter =    1 RMS gradient =   0.84E-06 energy =        -31.5482268790
  outer SCF loop converged in   1 iterations or    6 steps


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

 #  Atom  Element  Kind  Atomic population                           Net charge
       1     Si       1          3.999970                              0.000030
       2     Si       1          3.999953                              0.000047
       3     Si       1          4.000002                             -0.000002
       4     Si       1          4.000032                             -0.000032
       5     Si       1          4.000026                             -0.000026
       6     Si       1          3.999977                              0.000023
       7     Si       1          3.999997                              0.000003
       8     Si       1          4.000043                             -0.000043
 # Total charge                             32.000000                  0.000000

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

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

  #Atom  Element  Kind  Ref Charge     Population                    Net charge
      1       Si     1       4.000          4.000                         0.000
      2       Si     1       4.000          4.000                         0.000
      3       Si     1       4.000          4.000                         0.000
      4       Si     1       4.000          4.000                        -0.000
      5       Si     1       4.000          4.000                        -0.000
      6       Si     1       4.000          4.000                        -0.000
      7       Si     1       4.000          4.000                        -0.000
      8       Si     1       4.000          4.000                        -0.000

  Total Charge                                                           -0.000
 !-----------------------------------------------------------------------------!
  
  Eigenvalues of the occupied subspace spin            1
 ---------------------------------------------
      -0.31398499     -0.13577165     -0.13577087     -0.13576982
      -0.13576943     -0.13576831     -0.13576744      0.06173335
       0.06173432      0.06173501      0.06173530      0.06173548
       0.06173612      0.18078510      0.18078541      0.18078610
 Fermi Energy [eV] :    4.919440
  
  Lowest eigenvalues of the unoccupied subspace spin            1
 ---------------------------------------------


 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.):              -31.548226878962815


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                DBCSR STATISTICS                             -
 -                                                                             -
 -------------------------------------------------------------------------------
 COUNTER                                    TOTAL       BLAS       SMM       ACC
 flops    16 x    16 x    16              4513792     100.0%      0.0%      0.0%
 flops    16 x    16 x    13             15335424     100.0%      0.0%      0.0%
 flops    26 x    16 x    16             19062784     100.0%      0.0%      0.0%
 flops    13 x    13 x    16             30955392     100.0%      0.0%      0.0%
 flops    26 x    16 x    13             53993472     100.0%      0.0%      0.0%
 flops    13 x    16 x    13             75106304     100.0%      0.0%      0.0%
 flops inhomo. stacks                           0       0.0%      0.0%      0.0%
 flops total                       198.967168E+06     100.0%      0.0%      0.0%
 flops max/rank                     57.749728E+06     100.0%      0.0%      0.0%
 matmuls inhomo. stacks                         0       0.0%      0.0%      0.0%
 matmuls total                              28891     100.0%      0.0%      0.0%
 number of processed stacks                 21152     100.0%      0.0%      0.0%
 average stack size                                     1.4       0.0       0.0
 marketing flops                   223.469856E+06
 -------------------------------------------------------------------------------
 # multiplications                           1737
 max memory usage/rank             342.597632E+06
 # max total images/rank                        3
 # max 3D layers                                1
 # MPI messages exchanged                 1667520
 MPI messages size (bytes):
  total size                       523.647488E+06
  min size                           0.000000E+00
  max size                           3.328000E+03
  average size                     314.027710E+00
 MPI breakdown and total messages size (bytes):
             size <=      128             1459664                        0
       128 < size <=     8192              207856                523647488
      8192 < size <=    32768                   0                        0
     32768 < size <=   131072                   0                        0
    131072 < size <=  4194304                   0                        0
   4194304 < size <= 16777216                   0                        0
  16777216 < size                               0                        0
 -------------------------------------------------------------------------------

 *** WARNING in dbcsr_mm.F:295 :: Using a non-square number of MPI ranks ***
 *** might lead to poor performance. Used ranks: 48 Suggested: 49 100    ***

 -------------------------------------------------------------------------------
 -                                                                             -
 -                      DBCSR MESSAGE PASSING PERFORMANCE                      -
 -                                                                             -
 -------------------------------------------------------------------------------
 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group              412
 MP_Bcast                7                     12.
 MP_Allreduce         9114                      8.
 MP_Alltoall         12018                   5287.
 MP_Wait            138960
 MP_ISend            77446                    381.
 MP_IRecv            76552                    295.
 MP_Memory          109614
 -------------------------------------------------------------------------------
 
 MEMORY| Estimated peak process memory [MiB]                                 374

 -------------------------------------------------------------------------------
 ----                             MULTIGRID INFO                            ----
 -------------------------------------------------------------------------------
 count for grid        1:          11312          cutoff [a.u.]          200.00
 count for grid        2:          58304          cutoff [a.u.]           66.67
 count for grid        3:          59344          cutoff [a.u.]           22.22
 count for grid        4:          24336          cutoff [a.u.]            7.41
 total gridlevel count  :         153296

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

 ROUTINE             CALLS      AVE VOLUME [Bytes]
 MP_Group               24
 MP_Bcast             1125                 309188.
 MP_Allreduce         3510                    201.
 MP_Sync              1224
 MP_Alltoall          3194                1374026.
 MP_ISendRecv        68573                  20621.
 MP_Wait             69197
 MP_comm_split         134
 MP_ISend             7496                     63.
 MP_IRecv             7480                     63.
 MP_Recv               101                   1243.
 MP_Write_All            7                  77541.
 -------------------------------------------------------------------------------


 -------------------------------------------------------------------------------
 -                                                                             -
 -                           R E F E R E N C E S                               -
 -                                                                             -
 -------------------------------------------------------------------------------
 
 CP2K version 7.1, the CP2K developers group (2019).
 CP2K is freely available from https://www.cp2k.org/ .

 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://dx.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://dx.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://dx.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://dx.doi.org/10.1088/0953-8984/26/21/213201

 Guidon, M; Hutter, J; VandeVondele, J. 
 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 6 (8), 2348-2364 (2010). 
 Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations.
 https://dx.doi.org/10.1021/ct1002225

 Guidon, M; Hutter, J; VandeVondele, J. 
 JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 5 (11), 3010-3021 (2009). 
 Robust Periodic Hartree-Fock Exchange for Large-Scale Simulations Using
 Gaussian Basis Sets.
 https://dx.doi.org/10.1021/ct900494g

 Guidon, M; Schiffmann, F; Hutter, J; VandeVondele, J. 
 JOURNAL OF CHEMICAL PHYSICS, 128 (21), 214104 (2008). 
 Ab initio molecular dynamics using hybrid density functionals.
 https://dx.doi.org/10.1063/1.2931945

 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007). 
 Gaussian basis sets for accurate calculations on molecular systems in
 gas and condensed phases.
 https://dx.doi.org/10.1063/1.2770708

 Krack, M. 
 THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). 
 Pseudopotentials for H to Kr optimized for gradient-corrected
 exchange-correlation functionals.
 https://dx.doi.org/10.1007/s00214-005-0655-y

 VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T;
 Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). 
 QUICKSTEP: Fast and accurate density functional calculations using a
 mixed Gaussian and plane waves approach.
 https://dx.doi.org/10.1016/j.cpc.2004.12.014

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

 Heyd, J; Scuseria, GE. 
 JOURNAL OF CHEMICAL PHYSICS, 120 (16), 7274-7280 (2004). 
 Assessment and validation of a screened Coulomb hybrid density
 functional.
 https://dx.doi.org/10.1063/1.1668634

 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://dx.doi.org/10.1002/jcc.10385

 VandeVondele, J; Hutter, J. 
 JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). 
 An efficient orbital transformation method for electronic structure
 calculations.
 https://dx.doi.org/10.1063/1.1543154

 Hartwigsen, C; Goedecker, S; Hutter, J. 
 PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). 
 Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
 https://dx.doi.org/10.1103/PhysRevB.58.3641

 Lippert, G; Hutter, J; Parrinello, M. 
 MOLECULAR PHYSICS, 92 (3), 477-487 (1997). 
 A hybrid Gaussian and plane wave density functional scheme.
 https://dx.doi.org/10.1080/002689797170220

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

 Goedecker, S; Teter, M; Hutter, J. 
 PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). 
 Separable dual-space Gaussian pseudopotentials.
 https://dx.doi.org/10.1103/PhysRevB.54.1703


 -------------------------------------------------------------------------------
 -                                                                             -
 -                                T I M I N G                                  -
 -                                                                             -
 -------------------------------------------------------------------------------
 SUBROUTINE                       CALLS  ASD         SELF TIME        TOTAL TIME
                                MAXIMUM       AVERAGE  MAXIMUM  AVERAGE  MAXIMUM
 CP2K                                 1  1.0    0.017    0.019 1860.546 1860.546
 cp_cell_opt                          1  2.0    0.000    0.001 1860.353 1860.355
 geoopt_bfgs                          1  3.0    0.002    0.003 1860.353 1860.354
 cp_eval_at                           7  4.0    0.001    0.002 1859.453 1859.453
 rebuild_ks_matrix                   76  9.7    0.000    0.000 1851.864 1851.865
 qs_ks_build_kohn_sham_matrix        76 10.7    0.009    0.009 1851.864 1851.865
 hfx_ks_matrix                       76 11.7    0.003    0.003 1835.930 1835.945
 qs_forces                            6  5.0    0.001    0.001 1826.219 1826.220
 qs_ks_update_qs_env_forces           6  6.0    0.000    0.000 1632.864 1632.864
 derivatives_four_center              6 10.0    0.150    0.160 1630.750 1630.759
 derivatives_four_center_main         6 11.0    0.001    0.006 1630.590 1630.595
 derivatives_four_center_bin        584 12.0 1579.750 1616.714 1579.750 1616.714
 qs_energies                          7  5.9    0.001    0.001  226.324  226.324
 scf_env_do_scf                       7  6.9    0.001    0.001  225.108  225.108
 qs_ks_update_qs_env                 78  8.9    0.001    0.001  219.004  219.004
 init_scf_loop                        8  7.9    0.001    0.001  206.878  206.878
 integrate_four_center               76 12.7    0.217    0.231  205.175  205.182
 integrate_four_center_main          76 13.7    0.007    0.009  199.376  203.030
 integrate_four_center_bin         8064 14.7  199.369  203.024  199.369  203.024
 mp_sum_lv                           50  9.1   50.839   80.070   50.839   80.070
 -------------------------------------------------------------------------------

 The number of warnings for this run is : 2
 
 -------------------------------------------------------------------------------
  **** **** ******  **  PROGRAM ENDED AT                 2021-04-09 17:24:39.228
 ***** ** ***  *** **   PROGRAM RAN ON            gadi-cpu-clx-2310.gadi.nci.org
 **    ****   ******    PROGRAM RAN BY                                    hm1876
 ***** **    ** ** **   PROGRAM PROCESS ID                                150721
  **** **  *******  **  PROGRAM STOPPED IN /scratch/ad73/hm1876/Si/cp2k-8.1/HSE/
                                           c_cell/cell_opt


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