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