[CP2K-user] BSSE loop, difficulties with adsorption

Albert Abdulov tvoyama... at gmail.com
Sat Jun 19 10:24:35 UTC 2021


Hey cp2k users , I've got some questions bcs I'm kinda new to DFT.
I was tried to calculate adsorption energies with different gases on GaAs 
2x2 slab, so I started with GaAs + PH3, but came to the problem, where 
total energy stuck in loop I guess,  and convergence does not decrease, but 
increase!
Is it even how you calculate adsorption? 
So I wanna ask what do I need to change in .inp file for reacing good 
results.
P.S. Also did geo_opt for PH3 but don't know how to do it with slab.
Files are listed below
Summoning semiconductor-cp2k experts
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 DBCSR| Multiplication driver                                               BLAS
 DBCSR| Multrec recursion limit                                              512
 DBCSR| Multiplication stack size                                           1000
 DBCSR| Maximum elements for images                                    UNLIMITED
 DBCSR| Multiplicative factor virtual images                                   1
 DBCSR| 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               2021-06-18 20:33:08.336
 ***** ** ***  *** **   PROGRAM STARTED ON                           Ruslan-G710
 **    ****   ******    PROGRAM STARTED BY                                ruslan
 ***** **    ** ** **   PROGRAM PROCESS ID                                  3395
  **** **  *******  **  PROGRAM STARTED IN        /home/ruslan/Diplom2/bsse/test

 CP2K| version string:                                          CP2K version 6.1
 CP2K| source code revision number:                                    svn:18464
 CP2K| cp2kflags: libint fftw3 libxc elpa=201605 elpa_qr parallel mpi3 scalapack
 CP2K|             libderiv_max_am1=5 libint_max_am=6
 CP2K| is freely available from                            https://www.cp2k.org/
 CP2K| Program compiled at                          Sun Mar 22 16:45:27 UTC 2020
 CP2K| Program compiled on                                       lcy01-amd64-017
 CP2K| Program compiled for                                Linux-x86_64-gfortran
 CP2K| Data directory path                                       /usr/share/cp2k
 CP2K| Input file name                                               GaAsPH3.inp

 GLOBAL| Force Environment number                                              1
 GLOBAL| Basis set file name                                      ./BASIS_MOLOPT
 GLOBAL| Potential file name                                    ./GTH_POTENTIALS
 GLOBAL| MM Potential file name                                     MM_POTENTIAL
 GLOBAL| Coordinate file name                                      __STD_INPUT__
 GLOBAL| Method name                                                        CP2K
 GLOBAL| Project name                                                    GaAsPH3
 GLOBAL| Preferred FFT library                                             FFTW3
 GLOBAL| Preferred diagonalization lib.                                       SL
 GLOBAL| Run type                                                           BSSE
 GLOBAL| All-to-all communication in single precision                          F
 GLOBAL| FFTs using library dependent lengths                                  F
 GLOBAL| Global print level                                               MEDIUM
 GLOBAL| Total number of message passing processes                             1
 GLOBAL| Number of threads for this process                                    1
 GLOBAL| This output is from process                                           0
 GLOBAL| CPU model name :  Intel(R) Core(TM) i7-4702MQ CPU @ 2.20GHz

 MEMORY| system memory details [Kb]
 MEMORY|                        rank 0           min           max       average
 MEMORY| MemTotal              3952408       3952408       3952408       3952408
 MEMORY| MemFree               1612540       1612540       1612540       1612540
 MEMORY| Buffers                106424        106424        106424        106424
 MEMORY| Cached                1086100       1086100       1086100       1086100
 MEMORY| Slab                   227308        227308        227308        227308
 MEMORY| SReclaimable            98744         98744         98744         98744
 MEMORY| MemLikelyFree         2903808       2903808       2903808       2903808


 *** 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]:                                          307.571
 CELL_TOP| Vector a [angstrom     6.750     0.000     0.000    |a| =       6.750
 CELL_TOP| Vector b [angstrom     0.000     6.750     0.000    |b| =       6.750
 CELL_TOP| Vector c [angstrom     0.000     0.000     6.750    |c| =       6.750
 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]:                                              307.571
 CELL| Vector a [angstrom]:       6.750     0.000     0.000    |a| =       6.750
 CELL| Vector b [angstrom]:       0.000     6.750     0.000    |b| =       6.750
 CELL| Vector c [angstrom]:       0.000     0.000     6.750    |c| =       6.750
 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]:                                          307.571
 CELL_REF| Vector a [angstrom     6.750     0.000     0.000    |a| =       6.750
 CELL_REF| Vector b [angstrom     0.000     6.750     0.000    |b| =       6.750
 CELL_REF| Vector c [angstrom     0.000     0.000     6.750    |c| =       6.750
 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

 *******************************************************************************
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 **    ##  ###   ##   ##  ##  ##      ## ##      ##   ##   ##       ##        **
 **     #######   #####   ##   #####  ##  ##  ####    ##    #####   ##        **
 **           ##                                                    ##        **
 **                                                                           **
 **                                                ... make the atoms dance   **
 **                                                                           **
 **            Copyright (C) by CP2K developers group (2000 - 2018)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin unpolarized}                           
 vdW POTENTIAL|                                                   Pair Potential
 vdW POTENTIAL|          DFT-D3 (Version 3.1)
 vdW POTENTIAL|          Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
 vdW POTENTIAL|          Zero Damping
 vdW POTENTIAL|          Cutoff Radius [Bohr]:                             20.00
 vdW POTENTIAL|          s6 Scaling Factor:                               1.0000
 vdW POTENTIAL|          sr6 Scaling Factor:                              1.2170
 vdW POTENTIAL|          s8 Scaling Factor:                               0.7220
 vdW POTENTIAL|          Cutoff for CN calculation:                   0.1000E-05

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                250.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               250.0
 QS|                           2) grid level                                83.3
 QS|                           3) grid level                                27.8
 QS|                           4) grid level                                 9.3
 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: Ga                                    Number of atoms:      38

     Orbital Basis Set                                    DZVP-MOLOPT-SR-GTH-q13

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               7
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   30
       Number of spherical basis functions:                                   25
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                7.066654       0.013136
                                                         3.428369      -0.094392
                                                         1.430064       0.265435
                                                         0.571611       0.056465
                                                         0.232197      -0.192187
                                                         0.076562      -0.044987

                          1       2    3s                7.066654      -0.098564
                                                         3.428369       0.010390
                                                         1.430064       0.351249
                                                         0.571611       0.182615
                                                         0.232197      -0.425358
                                                         0.076562       0.190349

                          1       3    3px               7.066654       0.002364
                                                         3.428369       0.019222
                                                         1.430064       0.250132
                                                         0.571611      -0.058486
                                                         0.232197      -0.159451
                                                         0.076562      -0.020696
                          1       3    3py               7.066654       0.002364
                                                         3.428369       0.019222
                                                         1.430064       0.250132
                                                         0.571611      -0.058486
                                                         0.232197      -0.159451
                                                         0.076562      -0.020696
                          1       3    3pz               7.066654       0.002364
                                                         3.428369       0.019222
                                                         1.430064       0.250132
                                                         0.571611      -0.058486
                                                         0.232197      -0.159451
                                                         0.076562      -0.020696

                          1       4    4px               7.066654       0.492448
                                                         3.428369      -0.614736
                                                         1.430064      -0.191654
                                                         0.571611       0.037801
                                                         0.232197       0.302315
                                                         0.076562      -0.071336
                          1       4    4py               7.066654       0.492448
                                                         3.428369      -0.614736
                                                         1.430064      -0.191654
                                                         0.571611       0.037801
                                                         0.232197       0.302315
                                                         0.076562      -0.071336
                          1       4    4pz               7.066654       0.492448
                                                         3.428369      -0.614736
                                                         1.430064      -0.191654
                                                         0.571611       0.037801
                                                         0.232197       0.302315
                                                         0.076562      -0.071336

                          1       5    4dx2              7.066654     -15.264855
                                                         3.428369      -5.345726
                                                         1.430064      -1.022732
                                                         0.571611      -0.123148
                                                         0.232197      -0.006983
                                                         0.076562      -0.000022
                          1       5    4dxy              7.066654     -26.439504
                                                         3.428369      -9.259069
                                                         1.430064      -1.771423
                                                         0.571611      -0.213299
                                                         0.232197      -0.012094
                                                         0.076562      -0.000037
                          1       5    4dxz              7.066654     -26.439504
                                                         3.428369      -9.259069
                                                         1.430064      -1.771423
                                                         0.571611      -0.213299
                                                         0.232197      -0.012094
                                                         0.076562      -0.000037
                          1       5    4dy2              7.066654     -15.264855
                                                         3.428369      -5.345726
                                                         1.430064      -1.022732
                                                         0.571611      -0.123148
                                                         0.232197      -0.006983
                                                         0.076562      -0.000022
                          1       5    4dyz              7.066654     -26.439504
                                                         3.428369      -9.259069
                                                         1.430064      -1.771423
                                                         0.571611      -0.213299
                                                         0.232197      -0.012094
                                                         0.076562      -0.000037
                          1       5    4dz2              7.066654     -15.264855
                                                         3.428369      -5.345726
                                                         1.430064      -1.022732
                                                         0.571611      -0.123148
                                                         0.232197      -0.006983
                                                         0.076562      -0.000022

                          1       6    5dx2              7.066654      -5.739265
                                                         3.428369      -2.129289
                                                         1.430064      -0.700423
                                                         0.571611       0.161606
                                                         0.232197       0.043513
                                                         0.076562       0.011205
                          1       6    5dxy              7.066654      -9.940698
                                                         3.428369      -3.688037
                                                         1.430064      -1.213168
                                                         0.571611       0.279909
                                                         0.232197       0.075368
                                                         0.076562       0.019407
                          1       6    5dxz              7.066654      -9.940698
                                                         3.428369      -3.688037
                                                         1.430064      -1.213168
                                                         0.571611       0.279909
                                                         0.232197       0.075368
                                                         0.076562       0.019407
                          1       6    5dy2              7.066654      -5.739265
                                                         3.428369      -2.129289
                                                         1.430064      -0.700423
                                                         0.571611       0.161606
                                                         0.232197       0.043513
                                                         0.076562       0.011205
                          1       6    5dyz              7.066654      -9.940698
                                                         3.428369      -3.688037
                                                         1.430064      -1.213168
                                                         0.571611       0.279909
                                                         0.232197       0.075368
                                                         0.076562       0.019407
                          1       6    5dz2              7.066654      -5.739265
                                                         3.428369      -2.129289
                                                         1.430064      -0.700423
                                                         0.571611       0.161606
                                                         0.232197       0.043513
                                                         0.076562       0.011205

                          1       7    5fx3              7.066654       0.705879
                                                         3.428369      -0.273976
                                                         1.430064       0.113667
                                                         0.571611       0.132480
                                                         0.232197       0.012437
                                                         0.076562       0.003241
                          1       7    5fx2y             7.066654       1.578393
                                                         3.428369      -0.612629
                                                         1.430064       0.254167
                                                         0.571611       0.296234
                                                         0.232197       0.027811
                                                         0.076562       0.007246
                          1       7    5fx2z             7.066654       1.578393
                                                         3.428369      -0.612629
                                                         1.430064       0.254167
                                                         0.571611       0.296234
                                                         0.232197       0.027811
                                                         0.076562       0.007246
                          1       7    5fxy2             7.066654       1.578393
                                                         3.428369      -0.612629
                                                         1.430064       0.254167
                                                         0.571611       0.296234
                                                         0.232197       0.027811
                                                         0.076562       0.007246
                          1       7    5fxyz             7.066654       2.733856
                                                         3.428369      -1.061105
                                                         1.430064       0.440230
                                                         0.571611       0.513092
                                                         0.232197       0.048170
                                                         0.076562       0.012551
                          1       7    5fxz2             7.066654       1.578393
                                                         3.428369      -0.612629
                                                         1.430064       0.254167
                                                         0.571611       0.296234
                                                         0.232197       0.027811
                                                         0.076562       0.007246
                          1       7    5fy3              7.066654       0.705879
                                                         3.428369      -0.273976
                                                         1.430064       0.113667
                                                         0.571611       0.132480
                                                         0.232197       0.012437
                                                         0.076562       0.003241
                          1       7    5fy2z             7.066654       1.578393
                                                         3.428369      -0.612629
                                                         1.430064       0.254167
                                                         0.571611       0.296234
                                                         0.232197       0.027811
                                                         0.076562       0.007246
                          1       7    5fyz2             7.066654       1.578393
                                                         3.428369      -0.612629
                                                         1.430064       0.254167
                                                         0.571611       0.296234
                                                         0.232197       0.027811
                                                         0.076562       0.007246
                          1       7    5fz3              7.066654       0.705879
                                                         3.428369      -0.273976
                                                         1.430064       0.113667
                                                         0.571611       0.132480
                                                         0.232197       0.012437
                                                         0.076562       0.003241

     GTH Potential information for                                   GTH-PBE-q13

       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:               2.082466
       Electronic configuration (s p d ...):                           2   1  10

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.490000

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

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

                   0    0.416777   10.475690   -4.921768    0.870706
                                   -4.921768    7.770178   -2.248152
                                    0.870706   -2.248152    1.784415
                   1    0.569627    1.777985    0.195860
                                    0.195860   -0.231744
                   2    0.238126  -16.248680

  2. Atomic kind: As                                    Number of atoms:      72

     Orbital Basis Set                                     DZVP-MOLOPT-SR-GTH-q5

       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                1.098624       0.764107
                                                         0.889293      -0.524126
                                                         0.234711      -0.197952
                                                         0.097982      -0.030565

                          1       2    3s                1.098624      -0.204472
                                                         0.889293      -0.196416
                                                         0.234711      -0.232501
                                                         0.097982       0.086177

                          1       3    3px               1.098624       0.789426
                                                         0.889293      -0.702646
                                                         0.234711      -0.155853
                                                         0.097982      -0.022504
                          1       3    3py               1.098624       0.789426
                                                         0.889293      -0.702646
                                                         0.234711      -0.155853
                                                         0.097982      -0.022504
                          1       3    3pz               1.098624       0.789426
                                                         0.889293      -0.702646
                                                         0.234711      -0.155853
                                                         0.097982      -0.022504

                          1       4    4px               1.098624      -0.408303
                                                         0.889293       0.284979
                                                         0.234711       0.232832
                                                         0.097982      -0.124160
                          1       4    4py               1.098624      -0.408303
                                                         0.889293       0.284979
                                                         0.234711       0.232832
                                                         0.097982      -0.124160
                          1       4    4pz               1.098624      -0.408303
                                                         0.889293       0.284979
                                                         0.234711       0.232832
                                                         0.097982      -0.124160

                          1       5    4dx2              1.098624      -0.182168
                                                         0.889293       0.275087
                                                         0.234711       0.118103
                                                         0.097982       0.001021
                          1       5    4dxy              1.098624      -0.315525
                                                         0.889293       0.476465
                                                         0.234711       0.204560
                                                         0.097982       0.001768
                          1       5    4dxz              1.098624      -0.315525
                                                         0.889293       0.476465
                                                         0.234711       0.204560
                                                         0.097982       0.001768
                          1       5    4dy2              1.098624      -0.182168
                                                         0.889293       0.275087
                                                         0.234711       0.118103
                                                         0.097982       0.001021
                          1       5    4dyz              1.098624      -0.315525
                                                         0.889293       0.476465
                                                         0.234711       0.204560
                                                         0.097982       0.001768
                          1       5    4dz2              1.098624      -0.182168
                                                         0.889293       0.275087
                                                         0.234711       0.118103
                                                         0.097982       0.001021

     GTH Potential information for                                    GTH-PBE-q5

       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:               1.849112
       Electronic configuration (s p d ...):                               2   3

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.520000

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

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

                   0    0.455550    5.520673    0.035122   -1.061082
                                    0.035122   -1.771193    2.739703
                                   -1.061082    2.739703   -2.174572
                   1    0.554606    1.021792    0.629208
                                    0.629208   -0.744489
                   2    0.703689    0.314795

  3. Atomic kind: P                                     Number of atoms:       1

     Orbital Basis Set                                     DZVP-MOLOPT-SR-GTH-q5

       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                1.631862       0.315960
                                                         0.708433      -0.011644
                                                         0.284968      -0.248059
                                                         0.098012      -0.033509

                          1       2    3s                1.631862       0.419007
                                                         0.708433       0.005279
                                                         0.284968      -0.282133
                                                         0.098012       0.197813

                          1       3    3px               1.631862       0.226606
                                                         0.708433      -0.227650
                                                         0.284968      -0.167400
                                                         0.098012      -0.028303
                          1       3    3py               1.631862       0.226606
                                                         0.708433      -0.227650
                                                         0.284968      -0.167400
                                                         0.098012      -0.028303
                          1       3    3pz               1.631862       0.226606
                                                         0.708433      -0.227650
                                                         0.284968      -0.167400
                                                         0.098012      -0.028303

                          1       4    4px               1.631862       0.384208
                                                         0.708433      -0.392252
                                                         0.284968      -0.044799
                                                         0.098012       0.090234
                          1       4    4py               1.631862       0.384208
                                                         0.708433      -0.392252
                                                         0.284968      -0.044799
                                                         0.098012       0.090234
                          1       4    4pz               1.631862       0.384208
                                                         0.708433      -0.392252
                                                         0.284968      -0.044799
                                                         0.098012       0.090234

                          1       5    4dx2              1.631862       0.468049
                                                         0.708433       0.312960
                                                         0.284968       0.088381
                                                         0.098012       0.007956
                          1       5    4dxy              1.631862       0.810685
                                                         0.708433       0.542063
                                                         0.284968       0.153081
                                                         0.098012       0.013780
                          1       5    4dxz              1.631862       0.810685
                                                         0.708433       0.542063
                                                         0.284968       0.153081
                                                         0.098012       0.013780
                          1       5    4dy2              1.631862       0.468049
                                                         0.708433       0.312960
                                                         0.284968       0.088381
                                                         0.098012       0.007956
                          1       5    4dyz              1.631862       0.810685
                                                         0.708433       0.542063
                                                         0.284968       0.153081
                                                         0.098012       0.013780
                          1       5    4dz2              1.631862       0.468049
                                                         0.708433       0.312960
                                                         0.284968       0.088381
                                                         0.098012       0.007956

     GTH Potential information for                                    GTH-PBE-q5

       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:               2.704164
       Electronic configuration (s p d ...):                               2   3

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.430000   -5.875943

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

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

                   0    0.396377   11.008862   -3.470356
                                   -3.470356    4.480210
                   1    0.448298    3.056064

  4. Atomic kind: H                                     Number of atoms:       3

     Orbital Basis Set                                     DZVP-MOLOPT-SR-GTH-q1

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               3
       Number of primitive Cartesian functions:                                5
       Number of Cartesian basis functions:                                    5
       Number of spherical basis functions:                                    5
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s               10.068468      -0.133023
                                                         2.680223      -0.177618
                                                         0.791502      -0.258419
                                                         0.239116      -0.107525
                                                         0.082193      -0.014019

                          1       2    3s               10.068468       0.344673
                                                         2.680223       1.819821
                                                         0.791502      -0.999069
                                                         0.239116       0.017430
                                                         0.082193       0.082660

                          1       3    3px              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440
                          1       3    3py              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440
                          1       3    3pz              10.068468       0.155326
                                                         2.680223       0.367157
                                                         0.791502       0.311480
                                                         0.239116       0.080105
                                                         0.082193       0.033440

     GTH Potential information for                                    GTH-PBE-q1

       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:              12.500000
       Electronic configuration (s p d ...):                                   1

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.200000   -4.178900    0.724463


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   4
                             - Atoms:                                        114
                             - Shell sets:                                   114
                             - Shells:                                       640
                             - Primitive Cartesian functions:                535
                             - Cartesian basis functions:                   2177
                             - Spherical basis functions:                   1914

  Maximum angular momentum of- Orbital basis functions:                        3
                             - Local part of the GTH pseudopotential:          2
                             - Non-local part of the GTH pseudopotential:      4


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Ga  31    0.000000    0.000000    0.000000     13.00      69.7230
       2     1 Ga  31    0.000000    0.000000    5.750182     13.00      69.7230
       3     1 Ga  31    0.000000    5.750182    0.000000     13.00      69.7230
       4     1 Ga  31    0.000000    5.750182    5.750182     13.00      69.7230
       5     1 Ga  31    0.000000   11.500364    0.000000     13.00      69.7230
       6     1 Ga  31    0.000000   11.500364    5.750182     13.00      69.7230
       7     1 Ga  31    5.750182    0.000000    0.000000     13.00      69.7230
       8     1 Ga  31    5.750182    0.000000    5.750182     13.00      69.7230
       9     1 Ga  31    5.750182    5.750182    0.000000     13.00      69.7230
      10     1 Ga  31    5.750182    5.750182    5.750182     13.00      69.7230
      11     1 Ga  31    5.750182   11.500364    0.000000     13.00      69.7230
      12     1 Ga  31    5.750182   11.500364    5.750182     13.00      69.7230
      13     1 Ga  31   11.500364    0.000000    0.000000     13.00      69.7230
      14     1 Ga  31   11.500364    0.000000    5.750182     13.00      69.7230
      15     1 Ga  31   11.500364    5.750182    0.000000     13.00      69.7230
      16     1 Ga  31   11.500364    5.750182    5.750182     13.00      69.7230
      17     1 Ga  31   11.500364   11.500364    0.000000     13.00      69.7230
      18     1 Ga  31   11.500364   11.500364    5.750182     13.00      69.7230
      19     1 Ga  31    0.000000    2.875091    2.875091     13.00      69.7230
      20     1 Ga  31    0.000000    8.625273    2.875091     13.00      69.7230
      21     1 Ga  31    5.750182    2.875091    2.875091     13.00      69.7230
      22     1 Ga  31    5.750182    8.625273    2.875091     13.00      69.7230
      23     1 Ga  31   11.500364    2.875091    2.875091     13.00      69.7230
      24     1 Ga  31   11.500364    8.625273    2.875091     13.00      69.7230
      25     1 Ga  31    2.875091    0.000000    2.875091     13.00      69.7230
      26     1 Ga  31    2.875091    5.750182    2.875091     13.00      69.7230
      27     1 Ga  31    2.875091   11.500364    2.875091     13.00      69.7230
      28     1 Ga  31    8.625273    0.000000    2.875091     13.00      69.7230
      29     1 Ga  31    8.625273    5.750182    2.875091     13.00      69.7230
      30     1 Ga  31    8.625273   11.500364    2.875091     13.00      69.7230
      31     1 Ga  31    2.875091    2.875091    0.000000     13.00      69.7230
      32     1 Ga  31    2.875091    2.875091    5.750182     13.00      69.7230
      33     1 Ga  31    2.875091    8.625273    0.000000     13.00      69.7230
      34     1 Ga  31    2.875091    8.625273    5.750182     13.00      69.7230
      35     1 Ga  31    8.625273    2.875091    0.000000     13.00      69.7230
      36     1 Ga  31    8.625273    2.875091    5.750182     13.00      69.7230
      37     1 Ga  31    8.625273    8.625273    0.000000     13.00      69.7230
      38     1 Ga  31    8.625273    8.625273    5.750182     13.00      69.7230
      39     2 As  33    1.437546    1.437546    1.437546      5.00      74.9216
      40     2 As  33    1.437546    7.187728    1.437546      5.00      74.9216
      41     2 As  33    7.187728    1.437546    1.437546      5.00      74.9216
      42     2 As  33    7.187728    7.187728    1.437546      5.00      74.9216
      43     2 As  33    4.312637    4.312637    1.437546      5.00      74.9216
      44     2 As  33    4.312637   10.062819    1.437546      5.00      74.9216
      45     2 As  33   10.062819    4.312637    1.437546      5.00      74.9216
      46     2 As  33   10.062819   10.062819    1.437546      5.00      74.9216
      47     2 As  33    4.312637    1.437546    4.312637      5.00      74.9216
      48     2 As  33    4.312637    7.187728    4.312637      5.00      74.9216
      49     2 As  33   10.062819    1.437546    4.312637      5.00      74.9216
      50     2 As  33   10.062819    7.187728    4.312637      5.00      74.9216
      51     2 As  33    1.437546    4.312637    4.312637      5.00      74.9216
      52     2 As  33    1.437546   10.062819    4.312637      5.00      74.9216
      53     2 As  33    7.187728    4.312637    4.312637      5.00      74.9216
      54     2 As  33    7.187728   10.062819    4.312637      5.00      74.9216
      55     2 As  33   -1.437546   -1.437546    1.437546      5.00      74.9216
      56     2 As  33   -1.437546    1.437546   -1.437546      5.00      74.9216
      57     2 As  33    1.437546   -1.437546   -1.437546      5.00      74.9216
      58     2 As  33   -1.437546   -1.437546    7.187728      5.00      74.9216
      59     2 As  33   -1.437546    1.437546    4.312637      5.00      74.9216
      60     2 As  33    1.437546   -1.437546    4.312637      5.00      74.9216
      61     2 As  33    1.437546    1.437546    7.187728      5.00      74.9216
      62     2 As  33   -1.437546    4.312637    1.437546      5.00      74.9216
      63     2 As  33   -1.437546    7.187728   -1.437546      5.00      74.9216
      64     2 As  33    1.437546    4.312637   -1.437546      5.00      74.9216
      65     2 As  33   -1.437546    4.312637    7.187728      5.00      74.9216
      66     2 As  33   -1.437546    7.187728    4.312637      5.00      74.9216
      67     2 As  33    1.437546    7.187728    7.187728      5.00      74.9216
      68     2 As  33   -1.437546   10.062819    1.437546      5.00      74.9216
      69     2 As  33   -1.437546   12.937910   -1.437546      5.00      74.9216
      70     2 As  33    1.437546   10.062819   -1.437546      5.00      74.9216
      71     2 As  33    1.437546   12.937910    1.437546      5.00      74.9216
      72     2 As  33   -1.437546   10.062819    7.187728      5.00      74.9216
      73     2 As  33   -1.437546   12.937910    4.312637      5.00      74.9216
      74     2 As  33    1.437546   12.937910    7.187728      5.00      74.9216
      75     2 As  33    4.312637   -1.437546    1.437546      5.00      74.9216
      76     2 As  33    4.312637    1.437546   -1.437546      5.00      74.9216
      77     2 As  33    7.187728   -1.437546   -1.437546      5.00      74.9216
      78     2 As  33    4.312637   -1.437546    7.187728      5.00      74.9216
      79     2 As  33    7.187728   -1.437546    4.312637      5.00      74.9216
      80     2 As  33    7.187728    1.437546    7.187728      5.00      74.9216
      81     2 As  33    4.312637    7.187728   -1.437546      5.00      74.9216
      82     2 As  33    7.187728    4.312637   -1.437546      5.00      74.9216
      83     2 As  33    4.312637    4.312637    7.187728      5.00      74.9216
      84     2 As  33    7.187728    7.187728    7.187728      5.00      74.9216
      85     2 As  33    4.312637   12.937910   -1.437546      5.00      74.9216
      86     2 As  33    7.187728   10.062819   -1.437546      5.00      74.9216
      87     2 As  33    7.187728   12.937910    1.437546      5.00      74.9216
      88     2 As  33    4.312637   10.062819    7.187728      5.00      74.9216
      89     2 As  33    4.312637   12.937910    4.312637      5.00      74.9216
      90     2 As  33    7.187728   12.937910    7.187728      5.00      74.9216
      91     2 As  33   10.062819   -1.437546    1.437546      5.00      74.9216
      92     2 As  33   10.062819    1.437546   -1.437546      5.00      74.9216
      93     2 As  33   12.937910   -1.437546   -1.437546      5.00      74.9216
      94     2 As  33   12.937910    1.437546    1.437546      5.00      74.9216
      95     2 As  33   10.062819   -1.437546    7.187728      5.00      74.9216
      96     2 As  33   12.937910   -1.437546    4.312637      5.00      74.9216
      97     2 As  33   12.937910    1.437546    7.187728      5.00      74.9216
      98     2 As  33   10.062819    7.187728   -1.437546      5.00      74.9216
      99     2 As  33   12.937910    4.312637   -1.437546      5.00      74.9216
     100     2 As  33   12.937910    7.187728    1.437546      5.00      74.9216
     101     2 As  33   10.062819    4.312637    7.187728      5.00      74.9216
     102     2 As  33   12.937910    4.312637    4.312637      5.00      74.9216
     103     2 As  33   12.937910    7.187728    7.187728      5.00      74.9216
     104     2 As  33   10.062819   12.937910   -1.437546      5.00      74.9216
     105     2 As  33   12.937910   10.062819   -1.437546      5.00      74.9216
     106     2 As  33   12.937910   12.937910    1.437546      5.00      74.9216
     107     2 As  33   10.062819   10.062819    7.187728      5.00      74.9216
     108     2 As  33   10.062819   12.937910    4.312637      5.00      74.9216
     109     2 As  33   12.937910   10.062819    4.312637      5.00      74.9216
     110     2 As  33   12.937910   12.937910    7.187728      5.00      74.9216
     111     3 P   15    5.750000    5.800000    8.867800      5.00      30.9738
     112     4 H    1    5.749763    6.788036    9.813213      1.00       1.0079
     113     4 H    1    4.770383    5.069252    9.514291      1.00       1.0079
     114     4 H    1    6.729626    5.069344    9.514364      1.00       1.0079




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             100
                        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| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -48      47                Points:          96
 PW_GRID|   Bounds   2            -48      47                Points:          96
 PW_GRID|   Bounds   3            -48      47                Points:          96
 PW_GRID| Volume element (a.u.^3)  0.2346E-02     Volume (a.u.^3)      2075.5953
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          2
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -27      26                Points:          54
 PW_GRID|   Bounds   2            -27      26                Points:          54
 PW_GRID|   Bounds   3            -27      26                Points:          54
 PW_GRID| Volume element (a.u.^3)  0.1318E-01     Volume (a.u.^3)      2075.5953
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          3
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -16      15                Points:          32
 PW_GRID|   Bounds   2            -16      15                Points:          32
 PW_GRID|   Bounds   3            -16      15                Points:          32
 PW_GRID| Volume element (a.u.^3)  0.6334E-01     Volume (a.u.^3)      2075.5953
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          4
 PW_GRID| Cutoff [a.u.]                                                      9.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -9       8                Points:          18
 PW_GRID|   Bounds   2             -9       8                Points:          18
 PW_GRID|   Bounds   3             -9       8                Points:          18
 PW_GRID| Volume element (a.u.^3)  0.3559         Volume (a.u.^3)      2075.5953
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          1
 RS_GRID|   Bounds   1            -48      47                Points:          96
 RS_GRID|   Bounds   2            -48      47                Points:          96
 RS_GRID|   Bounds   3            -48      47                Points:          96

 RS_GRID| Information for grid number                                          2
 RS_GRID|   Bounds   1            -27      26                Points:          54
 RS_GRID|   Bounds   2            -27      26                Points:          54
 RS_GRID|   Bounds   3            -27      26                Points:          54

 RS_GRID| Information for grid number                                          3
 RS_GRID|   Bounds   1            -16      15                Points:          32
 RS_GRID|   Bounds   2            -16      15                Points:          32
 RS_GRID|   Bounds   3            -16      15                Points:          32

 RS_GRID| Information for grid number                                          4
 RS_GRID|   Bounds   1             -9       8                Points:          18
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18

 -------------------------------------------------------------------------------
 -                                                                             -
 -  BSSE CALCULATION         FRAGMENT CONF: 10        FRAGMENT SUBCONF: 10     -
 -                           CHARGE =     0           MULTIPLICITY =     0     -
 -                                                                             -
 -                 ATOM INDEX                              ATOM NAME           -
 -                 ----------                              ---------           -
 -                      1                                   Ga                 -
 -                      2                                   Ga                 -
 -                      3                                   Ga                 -
 -                      4                                   Ga                 -
 -                      5                                   Ga                 -
 -                      6                                   Ga                 -
 -                      7                                   Ga                 -
 -                      8                                   Ga                 -
 -                      9                                   Ga                 -
 -                     10                                   Ga                 -
 -                     11                                   Ga                 -
 -                     12                                   Ga                 -
 -                     13                                   Ga                 -
 -                     14                                   Ga                 -
 -                     15                                   Ga                 -
 -                     16                                   Ga                 -
 -                     17                                   Ga                 -
 -                     18                                   Ga                 -
 -                     19                                   Ga                 -
 -                     20                                   Ga                 -
 -                     21                                   Ga                 -
 -                     22                                   Ga                 -
 -                     23                                   Ga                 -
 -                     24                                   Ga                 -
 -                     25                                   Ga                 -
 -                     26                                   Ga                 -
 -                     27                                   Ga                 -
 -                     28                                   Ga                 -
 -                     29                                   Ga                 -
 -                     30                                   Ga                 -
 -                     31                                   Ga                 -
 -                     32                                   Ga                 -
 -                     33                                   Ga                 -
 -                     34                                   Ga                 -
 -                     35                                   Ga                 -
 -                     36                                   Ga                 -
 -                     37                                   Ga                 -
 -                     38                                   Ga                 -
 -                     39                                   As                 -
 -                     40                                   As                 -
 -                     41                                   As                 -
 -                     42                                   As                 -
 -                     43                                   As                 -
 -                     44                                   As                 -
 -                     45                                   As                 -
 -                     46                                   As                 -
 -                     47                                   As                 -
 -                     48                                   As                 -
 -                     49                                   As                 -
 -                     50                                   As                 -
 -                     51                                   As                 -
 -                     52                                   As                 -
 -                     53                                   As                 -
 -                     54                                   As                 -
 -                     55                                   As                 -
 -                     56                                   As                 -
 -                     57                                   As                 -
 -                     58                                   As                 -
 -                     59                                   As                 -
 -                     60                                   As                 -
 -                     61                                   As                 -
 -                     62                                   As                 -
 -                     63                                   As                 -
 -                     64                                   As                 -
 -                     65                                   As                 -
 -                     66                                   As                 -
 -                     67                                   As                 -
 -                     68                                   As                 -
 -                     69                                   As                 -
 -                     70                                   As                 -
 -                     71                                   As                 -
 -                     72                                   As                 -
 -                     73                                   As                 -
 -                     74                                   As                 -
 -                     75                                   As                 -
 -                     76                                   As                 -
 -                     77                                   As                 -
 -                     78                                   As                 -
 -                     79                                   As                 -
 -                     80                                   As                 -
 -                     81                                   As                 -
 -                     82                                   As                 -
 -                     83                                   As                 -
 -                     84                                   As                 -
 -                     85                                   As                 -
 -                     86                                   As                 -
 -                     87                                   As                 -
 -                     88                                   As                 -
 -                     89                                   As                 -
 -                     90                                   As                 -
 -                     91                                   As                 -
 -                     92                                   As                 -
 -                     93                                   As                 -
 -                     94                                   As                 -
 -                     95                                   As                 -
 -                     96                                   As                 -
 -                     97                                   As                 -
 -                     98                                   As                 -
 -                     99                                   As                 -
 -                    100                                   As                 -
 -                    101                                   As                 -
 -                    102                                   As                 -
 -                    103                                   As                 -
 -                    104                                   As                 -
 -                    105                                   As                 -
 -                    106                                   As                 -
 -                    107                                   As                 -
 -                    108                                   As                 -
 -                    109                                   As                 -
 -                    110                                   As                 -
 -------------------------------------------------------------------------------

 CELL| Volume [angstrom^3]:                                              307.571
 CELL| Vector a [angstrom]:       6.750     0.000     0.000    |a| =       6.750
 CELL| Vector b [angstrom]:       0.000     6.750     0.000    |b| =       6.750
 CELL| Vector c [angstrom]:       0.000     0.000     6.750    |c| =       6.750
 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]:                                          307.571
 CELL_REF| Vector a [angstrom     6.750     0.000     0.000    |a| =       6.750
 CELL_REF| Vector b [angstrom     0.000     6.750     0.000    |b| =       6.750
 CELL_REF| Vector c [angstrom     0.000     0.000     6.750    |c| =       6.750
 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 - 2018)           **
 **                                                                           **
 *******************************************************************************

 DFT| Spin restricted Kohn-Sham (RKS) calculation                            RKS
 DFT| Multiplicity                                                             1
 DFT| Number of spin states                                                    1
 DFT| Charge                                                                   0
 DFT| Self-interaction correction (SIC)                                       NO
 DFT| Cutoffs: density                                              1.000000E-10
 DFT|          gradient                                             1.000000E-10
 DFT|          tau                                                  1.000000E-10
 DFT|          cutoff_smoothing_range                               0.000000E+00
 DFT| XC density smoothing                                                  NONE
 DFT| XC derivatives                                                          PW
 FUNCTIONAL| ROUTINE=NEW
 FUNCTIONAL| PBE:
 FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
 FUNCTIONAL|  pp. 3865-3868, (1996){spin unpolarized}                           
 vdW POTENTIAL|                                                   Pair Potential
 vdW POTENTIAL|          DFT-D3 (Version 3.1)
 vdW POTENTIAL|          Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
 vdW POTENTIAL|          Zero Damping
 vdW POTENTIAL|          Cutoff Radius [Bohr]:                             20.00
 vdW POTENTIAL|          s6 Scaling Factor:                               1.0000
 vdW POTENTIAL|          sr6 Scaling Factor:                              1.2170
 vdW POTENTIAL|          s8 Scaling Factor:                               0.7220
 vdW POTENTIAL|          Cutoff for CN calculation:                   0.1000E-05

 QS| Method:                                                                 GPW
 QS| Density plane wave grid type                        NON-SPHERICAL FULLSPACE
 QS| Number of grid levels:                                                    4
 QS| Density cutoff [a.u.]:                                                250.0
 QS| Multi grid cutoff [a.u.]: 1) grid level                               250.0
 QS|                           2) grid level                                83.3
 QS|                           3) grid level                                27.8
 QS|                           4) grid level                                 9.3
 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: Ga                                    Number of atoms:      38

     Orbital Basis Set                                    DZVP-MOLOPT-SR-GTH-q13

       Number of orbital shell sets:                                           1
       Number of orbital shells:                                               7
       Number of primitive Cartesian functions:                                6
       Number of Cartesian basis functions:                                   30
       Number of spherical basis functions:                                   25
       Norm type:                                                              2

       Normalised Cartesian orbitals:

                        Set   Shell   Orbital            Exponent    Coefficient

                          1       1    2s                7.066654       0.013136
                                                         3.428369      -0.094392
                                                         1.430064       0.265435
                                                         0.571611       0.056465
                                                         0.232197      -0.192187
                                                         0.076562      -0.044987

                          1       2    3s                7.066654      -0.098564
                                                         3.428369       0.010390
                                                         1.430064       0.351249
                                                         0.571611       0.182615
                                                         0.232197      -0.425358
                                                         0.076562       0.190349

                          1       3    3px               7.066654       0.002364
                                                         3.428369       0.019222
                                                         1.430064       0.250132
                                                         0.571611      -0.058486
                                                         0.232197      -0.159451
                                                         0.076562      -0.020696
                          1       3    3py               7.066654       0.002364
                                                         3.428369       0.019222
                                                         1.430064       0.250132
                                                         0.571611      -0.058486
                                                         0.232197      -0.159451
                                                         0.076562      -0.020696
                          1       3    3pz               7.066654       0.002364
                                                         3.428369       0.019222
                                                         1.430064       0.250132
                                                         0.571611      -0.058486
                                                         0.232197      -0.159451
                                                         0.076562      -0.020696

                          1       4    4px               7.066654       0.492448
                                                         3.428369      -0.614736
                                                         1.430064      -0.191654
                                                         0.571611       0.037801
                                                         0.232197       0.302315
                                                         0.076562      -0.071336
                          1       4    4py               7.066654       0.492448
                                                         3.428369      -0.614736
                                                         1.430064      -0.191654
                                                         0.571611       0.037801
                                                         0.232197       0.302315
                                                         0.076562      -0.071336
                          1       4    4pz               7.066654       0.492448
                                                         3.428369      -0.614736
                                                         1.430064      -0.191654
                                                         0.571611       0.037801
                                                         0.232197       0.302315
                                                         0.076562      -0.071336

                          1       5    4dx2              7.066654     -15.264855
                                                         3.428369      -5.345726
                                                         1.430064      -1.022732
                                                         0.571611      -0.123148
                                                         0.232197      -0.006983
                                                         0.076562      -0.000022
                          1       5    4dxy              7.066654     -26.439504
                                                         3.428369      -9.259069
                                                         1.430064      -1.771423
                                                         0.571611      -0.213299
                                                         0.232197      -0.012094
                                                         0.076562      -0.000037
                          1       5    4dxz              7.066654     -26.439504
                                                         3.428369      -9.259069
                                                         1.430064      -1.771423
                                                         0.571611      -0.213299
                                                         0.232197      -0.012094
                                                         0.076562      -0.000037
                          1       5    4dy2              7.066654     -15.264855
                                                         3.428369      -5.345726
                                                         1.430064      -1.022732
                                                         0.571611      -0.123148
                                                         0.232197      -0.006983
                                                         0.076562      -0.000022
                          1       5    4dyz              7.066654     -26.439504
                                                         3.428369      -9.259069
                                                         1.430064      -1.771423
                                                         0.571611      -0.213299
                                                         0.232197      -0.012094
                                                         0.076562      -0.000037
                          1       5    4dz2              7.066654     -15.264855
                                                         3.428369      -5.345726
                                                         1.430064      -1.022732
                                                         0.571611      -0.123148
                                                         0.232197      -0.006983
                                                         0.076562      -0.000022

                          1       6    5dx2              7.066654      -5.739265
                                                         3.428369      -2.129289
                                                         1.430064      -0.700423
                                                         0.571611       0.161606
                                                         0.232197       0.043513
                                                         0.076562       0.011205
                          1       6    5dxy              7.066654      -9.940698
                                                         3.428369      -3.688037
                                                         1.430064      -1.213168
                                                         0.571611       0.279909
                                                         0.232197       0.075368
                                                         0.076562       0.019407
                          1       6    5dxz              7.066654      -9.940698
                                                         3.428369      -3.688037
                                                         1.430064      -1.213168
                                                         0.571611       0.279909
                                                         0.232197       0.075368
                                                         0.076562       0.019407
                          1       6    5dy2              7.066654      -5.739265
                                                         3.428369      -2.129289
                                                         1.430064      -0.700423
                                                         0.571611       0.161606
                                                         0.232197       0.043513
                                                         0.076562       0.011205
                          1       6    5dyz              7.066654      -9.940698
                                                         3.428369      -3.688037
                                                         1.430064      -1.213168
                                                         0.571611       0.279909
                                                         0.232197       0.075368
                                                         0.076562       0.019407
                          1       6    5dz2              7.066654      -5.739265
                                                         3.428369      -2.129289
                                                         1.430064      -0.700423
                                                         0.571611       0.161606
                                                         0.232197       0.043513
                                                         0.076562       0.011205

                          1       7    5fx3              7.066654       0.705879
                                                         3.428369      -0.273976
                                                         1.430064       0.113667
                                                         0.571611       0.132480
                                                         0.232197       0.012437
                                                         0.076562       0.003241
                          1       7    5fx2y             7.066654       1.578393
                                                         3.428369      -0.612629
                                                         1.430064       0.254167
                                                         0.571611       0.296234
                                                         0.232197       0.027811
                                                         0.076562       0.007246
                          1       7    5fx2z             7.066654       1.578393
                                                         3.428369      -0.612629
                                                         1.430064       0.254167
                                                         0.571611       0.296234
                                                         0.232197       0.027811
                                                         0.076562       0.007246
                          1       7    5fxy2             7.066654       1.578393
                                                         3.428369      -0.612629
                                                         1.430064       0.254167
                                                         0.571611       0.296234
                                                         0.232197       0.027811
                                                         0.076562       0.007246
                          1       7    5fxyz             7.066654       2.733856
                                                         3.428369      -1.061105
                                                         1.430064       0.440230
                                                         0.571611       0.513092
                                                         0.232197       0.048170
                                                         0.076562       0.012551
                          1       7    5fxz2             7.066654       1.578393
                                                         3.428369      -0.612629
                                                         1.430064       0.254167
                                                         0.571611       0.296234
                                                         0.232197       0.027811
                                                         0.076562       0.007246
                          1       7    5fy3              7.066654       0.705879
                                                         3.428369      -0.273976
                                                         1.430064       0.113667
                                                         0.571611       0.132480
                                                         0.232197       0.012437
                                                         0.076562       0.003241
                          1       7    5fy2z             7.066654       1.578393
                                                         3.428369      -0.612629
                                                         1.430064       0.254167
                                                         0.571611       0.296234
                                                         0.232197       0.027811
                                                         0.076562       0.007246
                          1       7    5fyz2             7.066654       1.578393
                                                         3.428369      -0.612629
                                                         1.430064       0.254167
                                                         0.571611       0.296234
                                                         0.232197       0.027811
                                                         0.076562       0.007246
                          1       7    5fz3              7.066654       0.705879
                                                         3.428369      -0.273976
                                                         1.430064       0.113667
                                                         0.571611       0.132480
                                                         0.232197       0.012437
                                                         0.076562       0.003241

     GTH Potential information for                                   GTH-PBE-q13

       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:               2.082466
       Electronic configuration (s p d ...):                           2   1  10

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.490000

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

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

                   0    0.416777   10.475690   -4.921768    0.870706
                                   -4.921768    7.770178   -2.248152
                                    0.870706   -2.248152    1.784415
                   1    0.569627    1.777985    0.195860
                                    0.195860   -0.231744
                   2    0.238126  -16.248680

  2. Atomic kind: As                                    Number of atoms:      72

     Orbital Basis Set                                     DZVP-MOLOPT-SR-GTH-q5

       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                1.098624       0.764107
                                                         0.889293      -0.524126
                                                         0.234711      -0.197952
                                                         0.097982      -0.030565

                          1       2    3s                1.098624      -0.204472
                                                         0.889293      -0.196416
                                                         0.234711      -0.232501
                                                         0.097982       0.086177

                          1       3    3px               1.098624       0.789426
                                                         0.889293      -0.702646
                                                         0.234711      -0.155853
                                                         0.097982      -0.022504
                          1       3    3py               1.098624       0.789426
                                                         0.889293      -0.702646
                                                         0.234711      -0.155853
                                                         0.097982      -0.022504
                          1       3    3pz               1.098624       0.789426
                                                         0.889293      -0.702646
                                                         0.234711      -0.155853
                                                         0.097982      -0.022504

                          1       4    4px               1.098624      -0.408303
                                                         0.889293       0.284979
                                                         0.234711       0.232832
                                                         0.097982      -0.124160
                          1       4    4py               1.098624      -0.408303
                                                         0.889293       0.284979
                                                         0.234711       0.232832
                                                         0.097982      -0.124160
                          1       4    4pz               1.098624      -0.408303
                                                         0.889293       0.284979
                                                         0.234711       0.232832
                                                         0.097982      -0.124160

                          1       5    4dx2              1.098624      -0.182168
                                                         0.889293       0.275087
                                                         0.234711       0.118103
                                                         0.097982       0.001021
                          1       5    4dxy              1.098624      -0.315525
                                                         0.889293       0.476465
                                                         0.234711       0.204560
                                                         0.097982       0.001768
                          1       5    4dxz              1.098624      -0.315525
                                                         0.889293       0.476465
                                                         0.234711       0.204560
                                                         0.097982       0.001768
                          1       5    4dy2              1.098624      -0.182168
                                                         0.889293       0.275087
                                                         0.234711       0.118103
                                                         0.097982       0.001021
                          1       5    4dyz              1.098624      -0.315525
                                                         0.889293       0.476465
                                                         0.234711       0.204560
                                                         0.097982       0.001768
                          1       5    4dz2              1.098624      -0.182168
                                                         0.889293       0.275087
                                                         0.234711       0.118103
                                                         0.097982       0.001021

     GTH Potential information for                                    GTH-PBE-q5

       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:               1.849112
       Electronic configuration (s p d ...):                               2   3

       Parameters of the local part of the GTH pseudopotential:

                          rloc        C1          C2          C3          C4
                        0.520000

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

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

                   0    0.455550    5.520673    0.035122   -1.061082
                                    0.035122   -1.771193    2.739703
                                   -1.061082    2.739703   -2.174572
                   1    0.554606    1.021792    0.629208
                                    0.629208   -0.744489
                   2    0.703689    0.314795


 MOLECULE KIND INFORMATION


 All atoms are their own molecule, skipping detailed information


 TOTAL NUMBERS AND MAXIMUM NUMBERS

  Total number of            - Atomic kinds:                                   2
                             - Atoms:                                        110
                             - Shell sets:                                   110
                             - Shells:                                       626
                             - Primitive Cartesian functions:                516
                             - Cartesian basis functions:                   2148
                             - Spherical basis functions:                   1886

  Maximum angular momentum of the orbital basis functions:                     3


 MODULE QUICKSTEP:  ATOMIC COORDINATES IN angstrom

  Atom  Kind  Element       X           Y           Z          Z(eff)       Mass

       1     1 Ga  31    0.000000    0.000000    0.000000     13.00      69.7230
       2     1 Ga  31    0.000000    0.000000    5.750182     13.00      69.7230
       3     1 Ga  31    0.000000    5.750182    0.000000     13.00      69.7230
       4     1 Ga  31    0.000000    5.750182    5.750182     13.00      69.7230
       5     1 Ga  31    0.000000   11.500364    0.000000     13.00      69.7230
       6     1 Ga  31    0.000000   11.500364    5.750182     13.00      69.7230
       7     1 Ga  31    5.750182    0.000000    0.000000     13.00      69.7230
       8     1 Ga  31    5.750182    0.000000    5.750182     13.00      69.7230
       9     1 Ga  31    5.750182    5.750182    0.000000     13.00      69.7230
      10     1 Ga  31    5.750182    5.750182    5.750182     13.00      69.7230
      11     1 Ga  31    5.750182   11.500364    0.000000     13.00      69.7230
      12     1 Ga  31    5.750182   11.500364    5.750182     13.00      69.7230
      13     1 Ga  31   11.500364    0.000000    0.000000     13.00      69.7230
      14     1 Ga  31   11.500364    0.000000    5.750182     13.00      69.7230
      15     1 Ga  31   11.500364    5.750182    0.000000     13.00      69.7230
      16     1 Ga  31   11.500364    5.750182    5.750182     13.00      69.7230
      17     1 Ga  31   11.500364   11.500364    0.000000     13.00      69.7230
      18     1 Ga  31   11.500364   11.500364    5.750182     13.00      69.7230
      19     1 Ga  31    0.000000    2.875091    2.875091     13.00      69.7230
      20     1 Ga  31    0.000000    8.625273    2.875091     13.00      69.7230
      21     1 Ga  31    5.750182    2.875091    2.875091     13.00      69.7230
      22     1 Ga  31    5.750182    8.625273    2.875091     13.00      69.7230
      23     1 Ga  31   11.500364    2.875091    2.875091     13.00      69.7230
      24     1 Ga  31   11.500364    8.625273    2.875091     13.00      69.7230
      25     1 Ga  31    2.875091    0.000000    2.875091     13.00      69.7230
      26     1 Ga  31    2.875091    5.750182    2.875091     13.00      69.7230
      27     1 Ga  31    2.875091   11.500364    2.875091     13.00      69.7230
      28     1 Ga  31    8.625273    0.000000    2.875091     13.00      69.7230
      29     1 Ga  31    8.625273    5.750182    2.875091     13.00      69.7230
      30     1 Ga  31    8.625273   11.500364    2.875091     13.00      69.7230
      31     1 Ga  31    2.875091    2.875091    0.000000     13.00      69.7230
      32     1 Ga  31    2.875091    2.875091    5.750182     13.00      69.7230
      33     1 Ga  31    2.875091    8.625273    0.000000     13.00      69.7230
      34     1 Ga  31    2.875091    8.625273    5.750182     13.00      69.7230
      35     1 Ga  31    8.625273    2.875091    0.000000     13.00      69.7230
      36     1 Ga  31    8.625273    2.875091    5.750182     13.00      69.7230
      37     1 Ga  31    8.625273    8.625273    0.000000     13.00      69.7230
      38     1 Ga  31    8.625273    8.625273    5.750182     13.00      69.7230
      39     2 As  33    1.437546    1.437546    1.437546      5.00      74.9216
      40     2 As  33    1.437546    7.187728    1.437546      5.00      74.9216
      41     2 As  33    7.187728    1.437546    1.437546      5.00      74.9216
      42     2 As  33    7.187728    7.187728    1.437546      5.00      74.9216
      43     2 As  33    4.312637    4.312637    1.437546      5.00      74.9216
      44     2 As  33    4.312637   10.062819    1.437546      5.00      74.9216
      45     2 As  33   10.062819    4.312637    1.437546      5.00      74.9216
      46     2 As  33   10.062819   10.062819    1.437546      5.00      74.9216
      47     2 As  33    4.312637    1.437546    4.312637      5.00      74.9216
      48     2 As  33    4.312637    7.187728    4.312637      5.00      74.9216
      49     2 As  33   10.062819    1.437546    4.312637      5.00      74.9216
      50     2 As  33   10.062819    7.187728    4.312637      5.00      74.9216
      51     2 As  33    1.437546    4.312637    4.312637      5.00      74.9216
      52     2 As  33    1.437546   10.062819    4.312637      5.00      74.9216
      53     2 As  33    7.187728    4.312637    4.312637      5.00      74.9216
      54     2 As  33    7.187728   10.062819    4.312637      5.00      74.9216
      55     2 As  33   -1.437546   -1.437546    1.437546      5.00      74.9216
      56     2 As  33   -1.437546    1.437546   -1.437546      5.00      74.9216
      57     2 As  33    1.437546   -1.437546   -1.437546      5.00      74.9216
      58     2 As  33   -1.437546   -1.437546    7.187728      5.00      74.9216
      59     2 As  33   -1.437546    1.437546    4.312637      5.00      74.9216
      60     2 As  33    1.437546   -1.437546    4.312637      5.00      74.9216
      61     2 As  33    1.437546    1.437546    7.187728      5.00      74.9216
      62     2 As  33   -1.437546    4.312637    1.437546      5.00      74.9216
      63     2 As  33   -1.437546    7.187728   -1.437546      5.00      74.9216
      64     2 As  33    1.437546    4.312637   -1.437546      5.00      74.9216
      65     2 As  33   -1.437546    4.312637    7.187728      5.00      74.9216
      66     2 As  33   -1.437546    7.187728    4.312637      5.00      74.9216
      67     2 As  33    1.437546    7.187728    7.187728      5.00      74.9216
      68     2 As  33   -1.437546   10.062819    1.437546      5.00      74.9216
      69     2 As  33   -1.437546   12.937910   -1.437546      5.00      74.9216
      70     2 As  33    1.437546   10.062819   -1.437546      5.00      74.9216
      71     2 As  33    1.437546   12.937910    1.437546      5.00      74.9216
      72     2 As  33   -1.437546   10.062819    7.187728      5.00      74.9216
      73     2 As  33   -1.437546   12.937910    4.312637      5.00      74.9216
      74     2 As  33    1.437546   12.937910    7.187728      5.00      74.9216
      75     2 As  33    4.312637   -1.437546    1.437546      5.00      74.9216
      76     2 As  33    4.312637    1.437546   -1.437546      5.00      74.9216
      77     2 As  33    7.187728   -1.437546   -1.437546      5.00      74.9216
      78     2 As  33    4.312637   -1.437546    7.187728      5.00      74.9216
      79     2 As  33    7.187728   -1.437546    4.312637      5.00      74.9216
      80     2 As  33    7.187728    1.437546    7.187728      5.00      74.9216
      81     2 As  33    4.312637    7.187728   -1.437546      5.00      74.9216
      82     2 As  33    7.187728    4.312637   -1.437546      5.00      74.9216
      83     2 As  33    4.312637    4.312637    7.187728      5.00      74.9216
      84     2 As  33    7.187728    7.187728    7.187728      5.00      74.9216
      85     2 As  33    4.312637   12.937910   -1.437546      5.00      74.9216
      86     2 As  33    7.187728   10.062819   -1.437546      5.00      74.9216
      87     2 As  33    7.187728   12.937910    1.437546      5.00      74.9216
      88     2 As  33    4.312637   10.062819    7.187728      5.00      74.9216
      89     2 As  33    4.312637   12.937910    4.312637      5.00      74.9216
      90     2 As  33    7.187728   12.937910    7.187728      5.00      74.9216
      91     2 As  33   10.062819   -1.437546    1.437546      5.00      74.9216
      92     2 As  33   10.062819    1.437546   -1.437546      5.00      74.9216
      93     2 As  33   12.937910   -1.437546   -1.437546      5.00      74.9216
      94     2 As  33   12.937910    1.437546    1.437546      5.00      74.9216
      95     2 As  33   10.062819   -1.437546    7.187728      5.00      74.9216
      96     2 As  33   12.937910   -1.437546    4.312637      5.00      74.9216
      97     2 As  33   12.937910    1.437546    7.187728      5.00      74.9216
      98     2 As  33   10.062819    7.187728   -1.437546      5.00      74.9216
      99     2 As  33   12.937910    4.312637   -1.437546      5.00      74.9216
     100     2 As  33   12.937910    7.187728    1.437546      5.00      74.9216
     101     2 As  33   10.062819    4.312637    7.187728      5.00      74.9216
     102     2 As  33   12.937910    4.312637    4.312637      5.00      74.9216
     103     2 As  33   12.937910    7.187728    7.187728      5.00      74.9216
     104     2 As  33   10.062819   12.937910   -1.437546      5.00      74.9216
     105     2 As  33   12.937910   10.062819   -1.437546      5.00      74.9216
     106     2 As  33   12.937910   12.937910    1.437546      5.00      74.9216
     107     2 As  33   10.062819   10.062819    7.187728      5.00      74.9216
     108     2 As  33   10.062819   12.937910    4.312637      5.00      74.9216
     109     2 As  33   12.937910   10.062819    4.312637      5.00      74.9216
     110     2 As  33   12.937910   12.937910    7.187728      5.00      74.9216




 SCF PARAMETERS         Density guess:                                    ATOMIC
                        --------------------------------------------------------
                        max_scf:                                             100
                        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                                          5
 PW_GRID| Cutoff [a.u.]                                                    250.0
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -48      47                Points:          96
 PW_GRID|   Bounds   2            -48      47                Points:          96
 PW_GRID|   Bounds   3            -48      47                Points:          96
 PW_GRID| Volume element (a.u.^3)  0.2346E-02     Volume (a.u.^3)      2075.5953
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          6
 PW_GRID| Cutoff [a.u.]                                                     83.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -27      26                Points:          54
 PW_GRID|   Bounds   2            -27      26                Points:          54
 PW_GRID|   Bounds   3            -27      26                Points:          54
 PW_GRID| Volume element (a.u.^3)  0.1318E-01     Volume (a.u.^3)      2075.5953
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          7
 PW_GRID| Cutoff [a.u.]                                                     27.8
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1            -16      15                Points:          32
 PW_GRID|   Bounds   2            -16      15                Points:          32
 PW_GRID|   Bounds   3            -16      15                Points:          32
 PW_GRID| Volume element (a.u.^3)  0.6334E-01     Volume (a.u.^3)      2075.5953
 PW_GRID| Grid span                                                    FULLSPACE

 PW_GRID| Information for grid number                                          8
 PW_GRID| Cutoff [a.u.]                                                      9.3
 PW_GRID| spherical cutoff:                                                   NO
 PW_GRID|   Bounds   1             -9       8                Points:          18
 PW_GRID|   Bounds   2             -9       8                Points:          18
 PW_GRID|   Bounds   3             -9       8                Points:          18
 PW_GRID| Volume element (a.u.^3)  0.3559         Volume (a.u.^3)      2075.5953
 PW_GRID| Grid span                                                    FULLSPACE

 POISSON| Solver                                                        PERIODIC
 POISSON| Periodicity                                                        XYZ

 RS_GRID| Information for grid number                                          5
 RS_GRID|   Bounds   1            -48      47                Points:          96
 RS_GRID|   Bounds   2            -48      47                Points:          96
 RS_GRID|   Bounds   3            -48      47                Points:          96

 RS_GRID| Information for grid number                                          6
 RS_GRID|   Bounds   1            -27      26                Points:          54
 RS_GRID|   Bounds   2            -27      26                Points:          54
 RS_GRID|   Bounds   3            -27      26                Points:          54

 RS_GRID| Information for grid number                                          7
 RS_GRID|   Bounds   1            -16      15                Points:          32
 RS_GRID|   Bounds   2            -16      15                Points:          32
 RS_GRID|   Bounds   3            -16      15                Points:          32

 RS_GRID| Information for grid number                                          8
 RS_GRID|   Bounds   1             -9       8                Points:          18
 RS_GRID|   Bounds   2             -9       8                Points:          18
 RS_GRID|   Bounds   3             -9       8                Points:          18

 Number of electrons:                                                        854
 Number of occupied orbitals:                                                427
 Number of molecular orbitals:                                               427

 Number of orbital functions:                                               1886
 Number of independent orbital functions:                                   1886

 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: Ga

 Electronic structure
    Total number of core electrons                                         18.00
    Total number of valence electrons                                      13.00
    Total number of electrons                                              31.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00  2.00] 2.00
    P   [  6.00  6.00] 1.00
    D     10.00


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1         1.91374                     -73.349539267206
                          2         3.92859                     -73.540389355285
                          3        0.293819                     -74.142469021619
                          4        0.125126E-01                 -74.148090440447
                          5        0.140327E-04                 -74.148101657153
                          6        0.761681E-05                 -74.148101657283
                          7        0.799190E-05                 -74.148101657324
                          8        0.102957E-05                 -74.148101657328
                          9        0.267851E-07                 -74.148101657328

 Energy components [Hartree]           Total Energy ::          -74.148101657328
                                        Band Energy ::           -7.354344284871
                                     Kinetic Energy ::           99.564392503517
                                   Potential Energy ::         -173.712494160845
                                      Virial (-V/T) ::            1.744725094915
                                        Core Energy ::         -134.243973001026
                                          XC Energy ::           -9.781240969191
                                     Coulomb Energy ::           69.877112312889
                       Total Pseudopotential Energy ::         -233.873649067395
                       Local Pseudopotential Energy ::         -163.402683389936
                    Nonlocal Pseudopotential Energy ::          -70.470965677460
                                        Confinement ::            0.652835628519

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

                       1     0          2.000      -0.307238           -8.360377

                       1     1          1.000      -0.061461           -1.672442

                       1     2         10.000      -0.667841          -18.172869


 Total Electron Density at R=0:                                         0.000004

 Guess for atomic kind: As

 Electronic structure
    Total number of core electrons                                         28.00
    Total number of valence electrons                                       5.00
    Total number of electrons                                              33.00
    Multiplicity                                                   not specified
    S   [  2.00  2.00  2.00] 2.00
    P   [  6.00  6.00] 3.00
    D   [ 10.00]


 *******************************************************************************
                  Iteration          Convergence                     Energy [au]
 *******************************************************************************
                          1        0.449410                      -5.860997299667
                          2        0.160348                      -6.023952810671
                          3        0.981823E-02                  -6.039388465954
                          4        0.487936E-03                  -6.039443832831
                          5        0.293383E-03                  -6.039443919351
                          6        0.212732E-03                  -6.039443942584
                          7        0.347853E-05                  -6.039443968336
                          8        0.104919E-08                  -6.039443968342

 Energy components [Hartree]           Total Energy ::           -6.039443968342
                                        Band Energy ::           -1.486906614776
                                     Kinetic Energy ::            2.164506401199
                                   Potential Energy ::           -8.203950369542
                                      Virial (-V/T) ::            3.790217651931
                                        Core Energy ::           -9.619388277654
                                          XC Energy ::           -1.397596708827
                                     Coulomb Energy ::            4.977541018139
                       Total Pseudopotential Energy ::          -11.845604835535
                       Local Pseudopotential Energy ::          -12.644114972634
                    Nonlocal Pseudopotential Energy ::            0.798510137099
                                        Confinement ::            0.617101566817

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

                       1     0          2.000      -0.502962          -13.686301

                       1     1          3.000      -0.160327           -4.362728


 Total Electron Density at R=0:                                         0.000255
 Re-scaling the density matrix to get the right number of electrons
                  # Electrons              Trace(P)               Scaling factor
                          854               853.208                        1.001


 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     :    0.00100000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00  120.9     0.11419419     -1492.5928976176 -1.49E+03
     2 OT DIIS     0.15E+00  174.0     0.09733238     -1655.9967745295 -1.63E+02
     3 OT DIIS     0.15E+00  185.8     0.05943475     -1836.7841516914 -1.81E+02
     4 OT DIIS     0.15E+00  199.1     0.04143337     -1968.1500390837 -1.31E+02
     5 OT DIIS     0.15E+00  197.2     0.02744960     -2008.3578986776 -4.02E+01
     6 OT DIIS     0.15E+00  160.9     0.02861884     -2036.1258844928 -2.78E+01
     7 OT DIIS     0.15E+00  136.7     0.02388973     -2056.7161616544 -2.06E+01
     8 OT DIIS     0.15E+00  141.9     0.01686198     -2074.5620857374 -1.78E+01
     9 OT DIIS     0.15E+00  137.1     0.01847834     -2091.8402292832 -1.73E+01
    10 OT DIIS     0.15E+00  137.2     0.01267278     -2098.3474237435 -6.51E+00
    11 OT DIIS     0.15E+00  136.6     0.01079326     -2102.5980769450 -4.25E+00
    12 OT DIIS     0.15E+00  136.8     0.00832405     -2107.5037142024 -4.91E+00
    13 OT DIIS     0.15E+00  136.8     0.00710840     -2111.9328936201 -4.43E+00
    14 OT DIIS     0.15E+00  136.6     0.00697181     -2114.7098966629 -2.78E+00
    15 OT DIIS     0.15E+00  136.7     0.00679464     -2116.5322795563 -1.82E+00
    16 OT DIIS     0.15E+00  136.5     0.00436045     -2118.5543553846 -2.02E+00
    17 OT DIIS     0.15E+00  137.1     0.00399175     -2120.5413500328 -1.99E+00
    18 OT DIIS     0.15E+00  136.5     0.00384709     -2121.9060585867 -1.36E+00
    19 OT DIIS     0.15E+00  136.9     0.00391191     -2122.9570418364 -1.05E+00
    20 OT DIIS     0.15E+00  137.6     0.00291443     -2123.8165467965 -8.60E-01
    21 OT DIIS     0.15E+00  139.0     0.00244429     -2124.6743081882 -8.58E-01
    22 OT DIIS     0.15E+00  144.6     0.00259129     -2125.5535261161 -8.79E-01
    23 OT DIIS     0.15E+00  141.1     0.00257803     -2126.0911989334 -5.38E-01
    24 OT DIIS     0.15E+00  138.6     0.00204895     -2126.6248428711 -5.34E-01
    25 OT DIIS     0.15E+00  136.9     0.00192392     -2127.2057789546 -5.81E-01
    26 OT DIIS     0.15E+00  137.1     0.00167188     -2127.5598698469 -3.54E-01
    27 OT DIIS     0.15E+00  185.4     0.00181581     -2128.0617700544 -5.02E-01
    28 OT DIIS     0.15E+00  197.1     0.00173193     -2128.4268864486 -3.65E-01
    29 OT DIIS     0.15E+00  197.1     0.00150237     -2128.8377791726 -4.11E-01
    30 OT DIIS     0.15E+00  197.8     0.00129141     -2129.0108189270 -1.73E-01
    31 OT DIIS     0.15E+00  202.8     0.00151351     -2129.3568716623 -3.46E-01
    32 OT DIIS     0.15E+00  199.1     0.00132351     -2129.6292301510 -2.72E-01
    33 OT DIIS     0.15E+00  197.1     0.00113886     -2129.9565148585 -3.27E-01
    34 OT DIIS     0.15E+00  200.6     0.00135948     -2130.1820462199 -2.26E-01
    35 OT DIIS     0.15E+00  207.7     0.00113291     -2130.3603149403 -1.78E-01
    36 OT DIIS     0.15E+00  196.9     0.00102020     -2130.5197606135 -1.59E-01
    37 OT DIIS     0.15E+00  197.3     0.00086187     -2130.7650832451 -2.45E-01
    38 OT DIIS     0.15E+00  200.7     0.00124571     -2130.9654297885 -2.00E-01
    39 OT DIIS     0.15E+00  208.2     0.00095368     -2131.0812703817 -1.16E-01
    40 OT DIIS     0.15E+00  197.0     0.00085964     -2131.1955322556 -1.14E-01
    41 OT DIIS     0.15E+00  197.2     0.00079072     -2131.2768759651 -8.13E-02
    42 OT DIIS     0.15E+00  197.2     0.00084458     -2131.3730025658 -9.61E-02
    43 OT DIIS     0.15E+00  197.1     0.00071137     -2131.4452386846 -7.22E-02
    44 OT DIIS     0.15E+00  197.3     0.00070593     -2131.5725741414 -1.27E-01
    45 OT DIIS     0.15E+00  197.6     0.00069249     -2131.6858689142 -1.13E-01
    46 OT DIIS     0.15E+00  197.2     0.00072306     -2131.7837913920 -9.79E-02
    47 OT SD       0.15E+00  197.3     0.00082927     -2131.7943191256 -1.05E-02
    48 OT DIIS     0.15E+00  197.1     0.00269803     -2131.7520473622  4.23E-02
    49 OT DIIS     0.15E+00  197.3     0.00057856     -2131.9347648031 -1.83E-01
    50 OT DIIS     0.15E+00  198.1     0.00067408     -2132.0505963823 -1.16E-01
    51 OT DIIS     0.15E+00  197.4     0.00065462     -2132.0986433289 -4.80E-02
    52 OT SD       0.15E+00  197.1     0.00056724     -2132.1548268089 -5.62E-02
    53 OT DIIS     0.15E+00  197.2     0.00135332     -2132.1595306562 -4.70E-03
    54 OT DIIS     0.15E+00  197.1     0.00053077     -2132.2471830603 -8.77E-02
    55 OT DIIS     0.15E+00  197.0     0.00056546     -2132.3205157329 -7.33E-02
    56 OT DIIS     0.15E+00  196.9     0.00051157     -2132.3806874149 -6.02E-02
    57 OT DIIS     0.15E+00  196.9     0.00049840     -2132.4380743484 -5.74E-02
    58 OT DIIS     0.15E+00  197.3     0.00045566     -2132.4637317191 -2.57E-02
    59 OT DIIS     0.15E+00  197.0     0.00061870     -2132.4660487240 -2.32E-03
    60 OT DIIS     0.15E+00  197.1     0.00046382     -2132.5602236829 -9.42E-02
    61 OT DIIS     0.15E+00  186.3     0.00044987     -2132.5879969982 -2.78E-02
    62 OT DIIS     0.15E+00  136.4     0.00042467     -2132.6156303634 -2.76E-02
    63 OT DIIS     0.15E+00  136.4     0.00045430     -2132.6654534485 -4.98E-02
    64 OT SD       0.15E+00  136.4     0.00035510     -2132.6699609865 -4.51E-03
    65 OT DIIS     0.15E+00  159.0     0.00076217     -2132.6754279195 -5.47E-03
    66 OT DIIS     0.15E+00  182.8     0.00031448     -2132.7113377404 -3.59E-02
    67 OT DIIS     0.15E+00  136.4     0.00035117     -2132.7472125085 -3.59E-02
    68 OT DIIS     0.15E+00  136.4     0.00035386     -2132.7893797407 -4.22E-02
    69 OT SD       0.15E+00  151.5     0.00032965     -2132.7927649223 -3.39E-03
    70 OT DIIS     0.15E+00  136.6     0.00071881     -2132.7960041278 -3.24E-03
    71 OT DIIS     0.15E+00  139.4     0.00030659     -2132.8483207071 -5.23E-02
    72 OT DIIS     0.15E+00  136.7     0.00032585     -2132.8728487670 -2.45E-02
    73 OT DIIS     0.15E+00  136.5     0.00032668     -2132.8825951395 -9.75E-03
    74 OT DIIS     0.15E+00  144.9     0.00030499     -2132.8954112487 -1.28E-02
    75 OT SD       0.15E+00  207.8     0.00033476     -2132.9019720066 -6.56E-03
    76 OT DIIS     0.15E+00  197.4     0.00104289     -2132.8970247613  4.95E-03
    77 OT DIIS     0.15E+00  196.9     0.00024461     -2132.9252293057 -2.82E-02
    78 OT DIIS     0.15E+00  197.2     0.00025692     -2132.9436443328 -1.84E-02
    79 OT DIIS     0.15E+00  197.1     0.00032302     -2132.9470961422 -3.45E-03
    80 OT SD       0.15E+00  196.9     0.00026702     -2132.9704453724 -2.33E-02
    81 OT DIIS     0.15E+00  197.1     0.00075118     -2132.9696896426  7.56E-04
    82 OT DIIS     0.15E+00  196.9     0.00025582     -2133.0134969878 -4.38E-02
    83 OT DIIS     0.15E+00  197.2     0.00024704     -2133.0289198250 -1.54E-02
    84 OT SD       0.15E+00  197.1     0.00025035     -2133.0441588809 -1.52E-02
    85 OT SD       0.15E+00  197.0     0.00031241     -2133.0476959659 -3.54E-03
    86 OT DIIS     0.15E+00  196.7     0.00075608     -2133.0455823125  2.11E-03
    87 OT DIIS     0.15E+00  197.2     0.00019797     -2133.0671060258 -2.15E-02
    88 OT DIIS     0.15E+00  197.0     0.00018868     -2133.0776336085 -1.05E-02
    89 OT DIIS     0.15E+00  197.1     0.00027012     -2133.1116892448 -3.41E-02
    90 OT DIIS     0.15E+00  196.7     0.00023180     -2133.1239394531 -1.23E-02
    91 OT SD       0.15E+00  196.8     0.00030178     -2133.1445950679 -2.07E-02
    92 OT SD       0.15E+00  197.2     0.00044368     -2133.1463658106 -1.77E-03
    93 OT DIIS     0.15E+00  197.0     0.00138838     -2133.1287788248  1.76E-02
    94 OT DIIS     0.15E+00  197.0     0.00016413     -2133.1532388414 -2.45E-02
    95 OT DIIS     0.15E+00  196.9     0.00018374     -2133.1692049432 -1.60E-02
    96 OT DIIS     0.15E+00  199.6     0.00019606     -2133.1847109567 -1.55E-02
    97 OT DIIS     0.15E+00  199.4     0.00020036     -2133.1871785378 -2.47E-03
    98 OT SD       0.15E+00  196.8     0.00024176     -2133.2153393998 -2.82E-02
    99 OT DIIS     0.15E+00  197.1     0.00037035     -2133.2166733013 -1.33E-03
   100 OT DIIS     0.15E+00  197.4     0.00025431     -2133.2173054745 -6.32E-04

  Leaving inner SCF loop after reaching   100 steps.


  Electronic density on regular grids:       -854.0000321296       -0.0000321296
  Core density on regular grids:              853.9999998766       -0.0000001234
  Total charge density on r-space grids:       -0.0000322530
  Total charge density g-space grids:          -0.0000322530

  Overlap energy of the core charge distribution:             113.66034399470820
  Self energy of the core charge distribution:              -4673.65085473281124
  Core Hamiltonian energy:                                   2722.09958214030121
  Hartree energy:                                             420.10162433837974
  Exchange-correlation energy:                               -708.19773350163871
  Dispersion energy:                                           -7.23026771347139

  Total energy:                                             -2133.21730547453171

  outer SCF iter =    1 RMS gradient =   0.25E-03 energy =      -2133.2173054745

  ----------------------------------- 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     :    0.00100000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00  446.2     0.00212874     -2133.2356683752 -1.84E-02
     2 OT DIIS     0.15E+00  205.0     0.00567448     -2133.4311734233 -1.96E-01
     3 OT DIIS     0.15E+00  203.8     0.00679256     -2133.3625808518  6.86E-02
     4 OT DIIS     0.15E+00  197.4     0.00240661     -2133.5695094609 -2.07E-01
     5 OT DIIS     0.15E+00  197.1     0.00228294     -2133.6003007611 -3.08E-02
     6 OT DIIS     0.15E+00  197.2     0.00141218     -2133.6380427269 -3.77E-02
     7 OT DIIS     0.15E+00  197.0     0.00101862     -2133.6542221591 -1.62E-02
     8 OT DIIS     0.15E+00  197.4     0.00051308     -2133.6681439491 -1.39E-02
     9 OT DIIS     0.15E+00  197.3     0.00049273     -2133.6854940247 -1.74E-02
    10 OT DIIS     0.15E+00  197.4     0.00052621     -2133.7014428643 -1.59E-02
    11 OT DIIS     0.15E+00  197.8     0.00032109     -2133.7164242561 -1.50E-02
    12 OT DIIS     0.15E+00  197.1     0.00041411     -2133.7330562816 -1.66E-02
    13 OT DIIS     0.15E+00  197.2     0.00037448     -2133.7444639928 -1.14E-02
    14 OT DIIS     0.15E+00  197.5     0.00026582     -2133.7543218253 -9.86E-03
    15 OT DIIS     0.15E+00  197.1     0.00025164     -2133.7673939121 -1.31E-02
    16 OT DIIS     0.15E+00  197.0     0.00018370     -2133.7825526259 -1.52E-02
    17 OT DIIS     0.15E+00  197.5     0.00016752     -2133.8089500048 -2.64E-02
    18 OT DIIS     0.15E+00  196.8     0.00020381     -2133.8339649522 -2.50E-02
    19 OT DIIS     0.15E+00  197.2     0.00018137     -2133.8356111323 -1.65E-03
    20 OT DIIS     0.15E+00  197.3     0.00018323     -2133.8913052479 -5.57E-02
    21 OT SD       0.15E+00  197.2     0.00017211     -2133.8896670956  1.64E-03
    22 OT DIIS     0.15E+00  197.2     0.00123477     -2133.9371694891 -4.75E-02
    23 OT DIIS     0.15E+00  197.1     0.00016870     -2133.9287535011  8.42E-03
    24 OT DIIS     0.15E+00  197.2     0.00015633     -2133.9339957642 -5.24E-03
    25 OT DIIS     0.15E+00  197.3     0.00016229     -2133.9380512482 -4.06E-03
    26 OT DIIS     0.15E+00  197.3     0.00015973     -2133.9409615936 -2.91E-03
    27 OT SD       0.15E+00  143.0     0.00016082     -2133.9440278521 -3.07E-03
    28 OT DIIS     0.15E+00  144.3     0.00090899     -2134.0000950819 -5.61E-02
    29 OT DIIS     0.15E+00  155.2     0.00016630     -2133.9959393706  4.16E-03
    30 OT DIIS     0.15E+00  173.8     0.00016502     -2133.9961781786 -2.39E-04
    31 OT DIIS     0.15E+00  197.1     0.00019764     -2133.9982189426 -2.04E-03
    32 OT DIIS     0.15E+00  197.0     0.00019826     -2134.0019115236 -3.69E-03
    33 OT DIIS     0.15E+00  197.2     0.00018659     -2134.0037118603 -1.80E-03
    34 OT DIIS     0.15E+00  197.1     0.00017966     -2134.0063746108 -2.66E-03
    35 OT DIIS     0.15E+00  197.1     0.00037969     -2134.0628125001 -5.64E-02
    36 OT DIIS     0.15E+00  197.1     0.00065402     -2134.0658901005 -3.08E-03
    37 OT SD       0.15E+00  197.3     0.00019437     -2134.0764078689 -1.05E-02
    38 OT DIIS     0.15E+00  155.8     0.00126858     -2134.1401613886 -6.38E-02
    39 OT SD       0.15E+00  169.3     0.00022311     -2134.0968449376  4.33E-02
    40 OT DIIS     0.15E+00  197.2     0.00125637     -2134.1603261937 -6.35E-02
    41 OT DIIS     0.15E+00  197.0     0.00033773     -2134.0693048505  9.10E-02
    42 OT DIIS     0.15E+00  196.9     0.00022056     -2134.1312866468 -6.20E-02
    43 OT SD       0.15E+00  197.1     0.00021109     -2134.1318468437 -5.60E-04
    44 OT DIIS     0.15E+00  196.8     0.00109195     -2134.2009644104 -6.91E-02
    45 OT DIIS     0.15E+00  197.1     0.00035749     -2134.1430875154  5.79E-02
    46 OT DIIS     0.15E+00  197.2     0.00023016     -2134.1180826117  2.50E-02
    47 OT DIIS     0.15E+00  197.2     0.00027648     -2134.2154063672 -9.73E-02
    48 OT DIIS     0.15E+00  197.1     0.00025646     -2134.2160201026 -6.14E-04
    49 OT DIIS     0.15E+00  197.0     0.00027657     -2134.2223164433 -6.30E-03
    50 OT DIIS     0.15E+00  197.1     0.00024724     -2134.2241289381 -1.81E-03
    51 OT SD       0.15E+00  197.1     0.00032480     -2134.2855089275 -6.14E-02
    52 OT DIIS     0.15E+00  196.9     0.00190989     -2134.3505505790 -6.50E-02
    53 OT DIIS     0.15E+00  196.9     0.00048241     -2134.2065844750  1.44E-01
    54 OT SD       0.15E+00  197.4     0.00031637     -2134.3422713523 -1.36E-01
    55 OT DIIS     0.15E+00  197.1     0.00188009     -2134.4133479557 -7.11E-02
    56 OT DIIS     0.15E+00  197.4     0.00053997     -2134.2684703813  1.45E-01
    57 OT DIIS     0.15E+00  196.9     0.00069706     -2134.2344623354  3.40E-02
    58 OT DIIS     0.15E+00  197.1     0.00048757     -2134.3815920818 -1.47E-01
    59 OT DIIS     0.15E+00  196.9     0.00043502     -2134.4057594007 -2.42E-02
    60 OT DIIS     0.15E+00  197.1     0.00045479     -2134.3966950035  9.06E-03
    61 OT DIIS     0.15E+00  191.7     0.00044377     -2134.4344890162 -3.78E-02
    62 OT DIIS     0.15E+00  191.6     0.00064644     -2134.4296103627  4.88E-03
    63 OT DIIS     0.15E+00  196.7     0.00059257     -2134.4449776174 -1.54E-02
    64 OT DIIS     0.15E+00  190.5     0.00077195     -2134.4774364195 -3.25E-02
    65 OT DIIS     0.15E+00  194.3     0.00114785     -2134.5151589242 -3.77E-02
    66 OT DIIS     0.15E+00  197.1     0.00041008     -2134.5359037668 -2.07E-02
    67 OT DIIS     0.15E+00  196.7     0.00061274     -2134.5443870665 -8.48E-03
    68 OT DIIS     0.15E+00  196.8     0.00113557     -2134.5713200634 -2.69E-02
    69 OT DIIS     0.15E+00  197.3     0.00107072     -2134.5889504491 -1.76E-02
    70 OT DIIS     0.15E+00  197.1     0.00057404     -2134.6195800167 -3.06E-02
    71 OT DIIS     0.15E+00  197.0     0.00098461     -2134.6393901993 -1.98E-02
    72 OT DIIS     0.15E+00  196.0     0.00072950     -2134.6677165922 -2.83E-02
    73 OT DIIS     0.15E+00  196.0     0.00044870     -2134.6797626524 -1.20E-02
    74 OT DIIS     0.15E+00  196.8     0.00104751     -2134.7225299552 -4.28E-02
    75 OT DIIS     0.15E+00  196.9     0.00134987     -2134.7624118087 -3.99E-02
    76 OT DIIS     0.15E+00  197.1     0.00055282     -2134.7846984098 -2.23E-02
    77 OT DIIS     0.15E+00  194.9     0.00071896     -2134.7888180428 -4.12E-03
    78 OT DIIS     0.15E+00  192.4     0.00113879     -2134.8148154642 -2.60E-02
    79 OT DIIS     0.15E+00  197.1     0.00067608     -2134.8185257673 -3.71E-03
    80 OT DIIS     0.15E+00  197.2     0.00062710     -2134.8232161301 -4.69E-03
    81 OT DIIS     0.15E+00  196.9     0.00206050     -2134.8738108066 -5.06E-02
    82 OT DIIS     0.15E+00  196.8     0.00075017     -2134.9296222525 -5.58E-02
    83 OT DIIS     0.15E+00  197.0     0.00058490     -2134.9416268635 -1.20E-02
    84 OT DIIS     0.15E+00  197.1     0.00165953     -2134.9629664431 -2.13E-02
    85 OT DIIS     0.15E+00  197.0     0.00073319     -2134.9801117200 -1.71E-02
    86 OT DIIS     0.15E+00  196.9     0.00062501     -2134.9937329486 -1.36E-02
    87 OT DIIS     0.15E+00  196.8     0.00071878     -2135.0030089077 -9.28E-03
    88 OT DIIS     0.15E+00  197.0     0.00167028     -2135.0765781198 -7.36E-02
    89 OT DIIS     0.15E+00  197.0     0.00061201     -2135.1148735828 -3.83E-02
    90 OT DIIS     0.15E+00  197.2     0.00070639     -2135.1268977041 -1.20E-02
    91 OT DIIS     0.15E+00  197.1     0.00161209     -2135.1576125408 -3.07E-02
    92 OT DIIS     0.15E+00  197.2     0.00060248     -2135.1799324794 -2.23E-02
    93 OT DIIS     0.15E+00  196.8     0.00065893     -2135.1866171746 -6.68E-03
    94 OT DIIS     0.15E+00  197.5     0.00114535     -2135.2243289872 -3.77E-02
    95 OT DIIS     0.15E+00  197.0     0.00129000     -2135.2920490941 -6.77E-02
    96 OT DIIS     0.15E+00  197.3     0.00058427     -2135.3136797248 -2.16E-02
    97 OT DIIS     0.15E+00  197.1     0.00100724     -2135.3592703636 -4.56E-02
    98 OT DIIS     0.15E+00  197.1     0.00073883     -2135.3677898548 -8.52E-03
    99 OT DIIS     0.15E+00  197.2     0.00072762     -2135.3824343146 -1.46E-02
   100 OT DIIS     0.15E+00  197.3     0.00082453     -2135.4352236021 -5.28E-02

  Leaving inner SCF loop after reaching   100 steps.


  Electronic density on regular grids:       -853.6120540488        0.3879459512
  Core density on regular grids:              853.9999998766       -0.0000001234
  Total charge density on r-space grids:        0.3879458278
  Total charge density g-space grids:           0.3879458278

  Overlap energy of the core charge distribution:             113.66034399470820
  Self energy of the core charge distribution:              -4673.65085473281124
  Core Hamiltonian energy:                                   2719.42132292162387
  Hartree energy:                                             420.30341081841760
  Exchange-correlation energy:                               -707.93917889053250
  Dispersion energy:                                           -7.23026771347139

  Total energy:                                             -2135.43522360206498

  outer SCF iter =    2 RMS gradient =   0.82E-03 energy =      -2135.4352236021

  ----------------------------------- 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     :    0.00100000
  eps_taylor     :   0.10000E-15                  max_taylor     :             4
  ----------------------------------- OT ---------------------------------------

  Step     Update method      Time    Convergence         Total energy    Change
  ------------------------------------------------------------------------------
     1 OT DIIS     0.15E+00  442.0     0.01416109     -2135.4955757075 -6.04E-02
     2 OT DIIS     0.15E+00  197.2     0.01148121     -2150.5718483612 -1.51E+01
     3 OT DIIS     0.15E+00  197.1     0.02090246     -2167.0983252473 -1.65E+01
     4 OT DIIS     0.15E+00  197.5     0.01714474     -2183.6679643652 -1.66E+01
     5 OT DIIS     0.15E+00  197.4     0.01113992     -2196.1770550798 -1.25E+01
     6 OT DIIS     0.15E+00  197.1     0.01181217     -2206.8499425252 -1.07E+01
     7 OT DIIS     0.15E+00  197.0     0.01013790     -2210.5951013716 -3.75E+00
     8 OT SD       0.15E+00  197.0     0.01016825     -2211.1177300177 -5.23E-01
     9 OT DIIS     0.15E+00  197.0     0.02353637     -2226.5089718587 -1.54E+01
    10 OT DIIS     0.15E+00  197.1     0.01052690     -2210.6629545422  1.58E+01
    11 OT DIIS     0.15E+00  197.0     0.00946154     -2236.9854082504 -2.63E+01
    12 OT DIIS     0.15E+00  196.7     0.00807798     -2236.1422977588  8.43E-01
    13 OT DIIS     0.15E+00  197.0     0.00835079     -2248.8839078423 -1.27E+01
    14 OT DIIS     0.15E+00  197.0     0.00775934     -2256.4185970837 -7.53E+00
    15 OT DIIS     0.15E+00  197.1     0.00743601     -2254.6346389953  1.78E+00
    16 OT DIIS     0.15E+00  197.0     0.00723010     -2257.6472670371 -3.01E+00
    17 OT DIIS     0.15E+00  197.3     0.00738340     -2263.3060593750 -5.66E+00
    18 OT DIIS     0.15E+00  197.1     0.00723731     -2264.0221193306 -7.16E-01
    19 OT DIIS     0.15E+00  197.5     0.00638171     -2267.9030001751 -3.88E+00
    20 OT DIIS     0.15E+00  171.0     0.00674166     -2279.6661304766 -1.18E+01
    21 OT DIIS     0.15E+00  184.1     0.00613073     -2287.3540589067 -7.69E+00
    22 OT DIIS     0.15E+00  187.9     0.00613579     -2292.4481035419 -5.09E+00
    23 OT DIIS     0.15E+00  192.9     0.00566662     -2298.2465007437 -5.80E+00
    24 OT DIIS     0.15E+00  197.0     0.00607418     -2301.3256446321 -3.08E+00
    25 OT DIIS     0.15E+00  197.0     0.00619192     -2304.0746584846 -2.75E+00
    26 OT DIIS     0.15E+00  197.0     0.00556806     -2305.6229456533 -1.55E+00
    27 OT DIIS     0.15E+00  196.9     0.00536122     -2312.2771829078 -6.65E+00
    28 OT DIIS     0.15E+00  196.9     0.00552488     -2313.8810838332 -1.60E+00
    29 OT DIIS     0.15E+00  197.1     0.00518536     -2318.9180230874 -5.04E+00
    30 OT DIIS     0.15E+00  196.9     0.00531732     -2320.3465046641 -1.43E+00
    31 OT DIIS     0.15E+00  196.9     0.00497204     -2324.7466018961 -4.40E+00
    32 OT DIIS     0.15E+00  197.1     0.00527232     -2325.4682086458 -7.22E-01
    33 OT DIIS     0.15E+00  197.0     0.00530244     -2327.2667326407 -1.80E+00
    34 OT DIIS     0.15E+00  196.9     0.00489408     -2328.6930365977 -1.43E+00
    35 OT DIIS     0.15E+00  197.1     0.00502222     -2331.1586978669 -2.47E+00
    36 OT DIIS     0.15E+00  196.9     0.00508012     -2331.4064582218 -2.48E-01
    37 OT DIIS     0.15E+00  196.9     0.00486467     -2334.1489751532 -2.74E+00
    38 OT DIIS     0.15E+00  196.8     0.00500784     -2334.6257510490 -4.77E-01
    39 OT DIIS     0.15E+00  197.1     0.00482277     -2336.8828877037 -2.26E+00
    40 OT DIIS     0.15E+00  196.9     0.00500191     -2336.8448745518  3.80E-02
    41 OT DIIS     0.15E+00  197.0     0.00503528     -2337.8152948565 -9.70E-01
    42 OT DIIS     0.15E+00  196.9     0.00480166     -2338.9023365078 -1.09E+00
    43 OT SD       0.15E+00  188.9     0.00494813     -2339.9766366577 -1.07E+00
    44 OT SD       0.15E+00  160.4     0.00555013     -2343.3294253054 -3.35E+00
    45 OT SD       0.15E+00  197.0     0.00796222     -2346.0747315666 -2.75E+00
    46 OT DIIS     0.15E+00  188.0     0.01283752     -2346.5470778002 -4.72E-01
    47 OT DIIS     0.15E+00  194.5     0.00506947     -2345.6397420743  9.07E-01
    48 OT DIIS     0.15E+00  197.1     0.00501789     -2346.5199881776 -8.80E-01
    49 OT SD       0.15E+00  194.3     0.00502164     -2347.0506129126 -5.31E-01
    50 OT SD       0.15E+00  194.2     0.00551831     -2349.8427961188 -2.79E+00
    51 OT DIIS     0.15E+00  194.8     0.00696249     -2352.1644641310 -2.32E+00
    52 OT DIIS     0.15E+00  195.3     0.00502333     -2351.9401963881  2.24E-01
    53 OT DIIS     0.15E+00  196.9     0.00501913     -2352.5973531301 -6.57E-01
    54 OT SD       0.15E+00  196.8     0.00500365     -2352.7978314376 -2.00E-01
    55 OT SD       0.15E+00  196.8     0.00508253     -2355.2843768786 -2.49E+00
    56 OT SD       0.15E+00  196.8     0.00549879     -2357.6954218586 -2.41E+00
    57 OT SD       0.15E+00  196.9     0.00645858     -2359.8339205470 -2.14E+00
    58 OT SD       0.15E+00  197.2     0.00932093     -2361.4849013653 -1.65E+00
    59 OT DIIS     0.15E+00  196.9     0.01294889     -2360.7824745848  7.02E-01
    60 OT DIIS     0.15E+00  196.9     0.00582736     -2360.8105236880 -2.80E-02
    61 OT DIIS     0.15E+00  196.9     0.00573552     -2360.9411713306 -1.31E-01
    62 OT DIIS     0.15E+00  196.9     0.00567347     -2362.3515454690 -1.41E+00
    63 OT DIIS     0.15E+00  197.0     0.00507938     -2363.4289087128 -1.08E+00
    64 OT DIIS     0.15E+00  196.9     0.00491569     -2365.3687968488 -1.94E+00
    65 OT DIIS     0.15E+00  196.9     0.00488228     -2366.4287980999 -1.06E+00
    66 OT DIIS     0.15E+00  196.8     0.00474201     -2367.1899611367 -7.61E-01
    67 OT DIIS     0.15E+00  196.6     0.00470816     -2368.2730643975 -1.08E+00
    68 OT DIIS     0.15E+00  196.8     0.00469202     -2369.0183196261 -7.45E-01
    69 OT DIIS     0.15E+00  197.0     0.00458699     -2370.6027319581 -1.58E+00
    70 OT DIIS     0.15E+00  196.9     0.00452837     -2371.1596362481 -5.57E-01
    71 OT DIIS     0.15E+00  196.7     0.00437574     -2372.2955658157 -1.14E+00
    72 OT DIIS     0.15E+00  197.0     0.00431108     -2373.1287235332 -8.33E-01
    73 OT DIIS     0.15E+00  196.9     0.00424783     -2373.9277429019 -7.99E-01
    74 OT DIIS     0.15E+00  197.0     0.00422739     -2374.4936106375 -5.66E-01
    75 OT DIIS     0.15E+00  162.9     0.00423629     -2375.0995354954 -6.06E-01
    76 OT DIIS     0.15E+00  181.0     0.00419411     -2375.5502680688 -4.51E-01
    77 OT DIIS     0.15E+00  188.5     0.00414852     -2375.9785860623 -4.28E-01
    78 OT DIIS     0.15E+00  196.9     0.00413211     -2376.3256149049 -3.47E-01
    79 OT DIIS     0.15E+00  197.0     0.00412436     -2376.7444824917 -4.19E-01
    80 OT DIIS     0.15E+00  196.7     0.00409862     -2377.1532576200 -4.09E-01
    81 OT DIIS     0.15E+00  196.9     0.00409319     -2377.5144183172 -3.61E-01
    82 OT DIIS     0.15E+00  196.9     0.00410872     -2377.9817815322 -4.67E-01
    83 OT DIIS     0.15E+00  196.8     0.00408835     -2378.2770937926 -2.95E-01
    84 OT DIIS     0.15E+00  178.1     0.00407792     -2378.4858940651 -2.09E-01
    85 OT DIIS     0.15E+00  138.7     0.00409416     -2378.7502158019 -2.64E-01
    86 OT DIIS     0.15E+00  136.5     0.00408379     -2378.9720736303 -2.22E-01
-------------- next part --------------
Ga    0.000000    0.000000    0.000000
Ga    0.000000    0.000000    5.750182
Ga    0.000000    5.750182    0.000000
Ga    0.000000    5.750182    5.750182
Ga    0.000000   11.500364    0.000000
Ga    0.000000   11.500364    5.750182
Ga    5.750182    0.000000    0.000000
Ga    5.750182    0.000000    5.750182
Ga    5.750182    5.750182    0.000000
Ga    5.750182    5.750182    5.750182
Ga    5.750182   11.500364    0.000000
Ga    5.750182   11.500364    5.750182
Ga   11.500364    0.000000    0.000000
Ga   11.500364    0.000000    5.750182
Ga   11.500364    5.750182    0.000000
Ga   11.500364    5.750182    5.750182
Ga   11.500364   11.500364    0.000000
Ga   11.500364   11.500364    5.750182
Ga    0.000000    2.875091    2.875091
Ga    0.000000    8.625273    2.875091
Ga    5.750182    2.875091    2.875091
Ga    5.750182    8.625273    2.875091
Ga   11.500364    2.875091    2.875091
Ga   11.500364    8.625273    2.875091
Ga    2.875091    0.000000    2.875091
Ga    2.875091    5.750182    2.875091
Ga    2.875091   11.500364    2.875091
Ga    8.625273    0.000000    2.875091
Ga    8.625273    5.750182    2.875091
Ga    8.625273   11.500364    2.875091
Ga    2.875091    2.875091    0.000000
Ga    2.875091    2.875091    5.750182
Ga    2.875091    8.625273    0.000000
Ga    2.875091    8.625273    5.750182
Ga    8.625273    2.875091    0.000000
Ga    8.625273    2.875091    5.750182
Ga    8.625273    8.625273    0.000000
Ga    8.625273    8.625273    5.750182
As    1.437546    1.437546    1.437546
As    1.437546    7.187728    1.437546
As    7.187728    1.437546    1.437546
As    7.187728    7.187728    1.437546
As    4.312637    4.312637    1.437546
As    4.312637   10.062819    1.437546
As   10.062819    4.312637    1.437546
As   10.062819   10.062819    1.437546
As    4.312637    1.437546    4.312637
As    4.312637    7.187728    4.312637
As   10.062819    1.437546    4.312637
As   10.062819    7.187728    4.312637
As    1.437546    4.312637    4.312637
As    1.437546   10.062819    4.312637
As    7.187728    4.312637    4.312637
As    7.187728   10.062819    4.312637
As   -1.437546   -1.437546    1.437546
As   -1.437546    1.437546   -1.437546
As    1.437546   -1.437546   -1.437546
As   -1.437546   -1.437546    7.187728
As   -1.437546    1.437546    4.312637
As    1.437546   -1.437546    4.312637
As    1.437546    1.437546    7.187728
As   -1.437546    4.312637    1.437546
As   -1.437546    7.187728   -1.437546
As    1.437546    4.312637   -1.437546
As   -1.437546    4.312637    7.187728
As   -1.437546    7.187728    4.312637
As    1.437546    7.187728    7.187728
As   -1.437546   10.062819    1.437546
As   -1.437546   12.937910   -1.437546
As    1.437546   10.062819   -1.437546
As    1.437546   12.937910    1.437546
As   -1.437546   10.062819    7.187728
As   -1.437546   12.937910    4.312637
As    1.437546   12.937910    7.187728
As    4.312637   -1.437546    1.437546
As    4.312637    1.437546   -1.437546
As    7.187728   -1.437546   -1.437546
As    4.312637   -1.437546    7.187728
As    7.187728   -1.437546    4.312637
As    7.187728    1.437546    7.187728
As    4.312637    7.187728   -1.437546
As    7.187728    4.312637   -1.437546
As    4.312637    4.312637    7.187728
As    7.187728    7.187728    7.187728
As    4.312637   12.937910   -1.437546
As    7.187728   10.062819   -1.437546
As    7.187728   12.937910    1.437546
As    4.312637   10.062819    7.187728
As    4.312637   12.937910    4.312637
As    7.187728   12.937910    7.187728
As   10.062819   -1.437546    1.437546
As   10.062819    1.437546   -1.437546
As   12.937910   -1.437546   -1.437546
As   12.937910    1.437546    1.437546
As   10.062819   -1.437546    7.187728
As   12.937910   -1.437546    4.312637
As   12.937910    1.437546    7.187728
As   10.062819    7.187728   -1.437546
As   12.937910    4.312637   -1.437546
As   12.937910    7.187728    1.437546
As   10.062819    4.312637    7.187728
As   12.937910    4.312637    4.312637
As   12.937910    7.187728    7.187728
As   10.062819   12.937910   -1.437546
As   12.937910   10.062819   -1.437546
As   12.937910   12.937910    1.437546
As   10.062819   10.062819    7.187728
As   10.062819   12.937910    4.312637
As   12.937910   10.062819    4.312637
As   12.937910   12.937910    7.187728
 P    5.750000    5.800000    8.867800
 H    5.749763    6.788036    9.813213
 H    4.770383    5.069252    9.514291
 H    6.729626    5.069344    9.514364


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