Hi,
I searched GW method and find an input for this type of calculation.
This input working for a small molecule like water but my system is a
polymer with a number of monomers.
when I try this input for one monomer this worked and HOMO-LUMO gap
estimate near the experimental values but with two monomers or more,
calculation failed by this error:
RI-RPA section
--------------
Used number of processes per group:
1
Maximum allowed memory usage per MPI processes:
1024.00 MiB
GPW_INFO| Density cutoff [a.u.]:
150.0
GPW_INFO| Relative density cutoff [a.u.]:
25.0
RI_INFO| Cholesky decomposition group size:
1
RI_INFO| Number of groups for auxiliary basis functions
8
RI_INFO| Occupied basis set size:
31
RI_INFO| Virtual basis set size:
979
RI_INFO| Auxiliary basis set size:
3300
RI_INFO| Total memory for (ia|K) integrals:
764.10 MiB
RI_INFO| Total memory for G0W0-(nm|K) integrals:
508.58 MiB
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 28187 RUNNING AT physchem-System-Product-Name
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions
Do you have any solution for this?
I attached my input and output files in txt format
On Sun, Dec 29, 2019 at 6:19 AM Lucas Lodeiro <eluni... at gmail.com> wrote:
> Hi.
> I can not see your file in my cellphone... But I guess, the band gap
> subestimation is due to the GGA functional used... This is a typical error
> of GGA... You can improve it using hybrid functionals o GW approximation.
> If your system is a solid, HSE functional could give you a very good gap...
> For a molecule organic B3LYP. That is as a first glance. The particular
> literature about your topic and material is important too.
>
> Regards
>
> El sáb., 28 de dic. de 2019 4:57 a. m., shabnam borji <
> shabna... at gmail.com> escribió:
>
>> Hi，everyone！
>>
>> I try to calculation the molecular orbitals (MOs) of a semiconductor. my
>> calculations produced a series of cube files of MOs.
>>
>> HOMO and LUMO energy are close to the values in article but the
>> HOMO-LUMO gap is very smaller than experimental values.
>>
>>
>> calculated gap = 2.840 ev
>>
>> experimental = 6 ev
>>
>>
>> can anyone give me some suggestions about my calculation? attached are my
>> input and output files.
>>
>> --
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>> email to cp... at googlegroups.com.
>> To view this discussion on the web visit
>> https://groups.google.com/d/msgid/cp2k/19b21690-4fa5-48d9-8b72-36266d8fa211%40googlegroups.com
>> <https://groups.google.com/d/msgid/cp2k/19b21690-4fa5-48d9-8b72-36266d8fa211%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
> --
> You received this message because you are subscribed to the Google Groups
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> To unsubscribe from this group and stop receiving emails from it, send an
> email to cp... at googlegroups.com.
> To view this discussion on the web visit
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> <https://groups.google.com/d/msgid/cp2k/CAOFT4P%2B6DM_f--qmG-wYjqqhXRYnsSWVOP8_RA3KGZGT6ouvvw%40mail.gmail.com?utm_medium=email&utm_source=footer>
> .
>
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&GLOBAL
RUN_TYPE ENERGY
PROJECT ALL_ELEC
PRINT_LEVEL MEDIUM
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME /home/physchem/cp2k/data/BASIS_def2_QZVP_RI_ALL
POTENTIAL_FILE_NAME /home/physchem/cp2k/data/GTH_POTENTIALS
&MGRID
CUTOFF 300
REL_CUTOFF 40
&END MGRID
&QS
METHOD GAPW
EPS_PGF_ORB 1.0E-15
!EPS_FILTER_MATRIX 1.0E-001
&END QS
&POISSON
PERIODIC NONE
PSOLVER MT
&END
&SCF
SCF_GUESS ATOMIC
EPS_SCF 5.0E-5
MAX_SCF 800
!CHOLESKY INVERSE
&OT
PRECONDITIONER FULL_KINETIC
MINIMIZER CG
&END
&OUTER_SCF
EPS_SCF 5.0E-5
MAX_SCF 50
&END
!&PRINT
! &RESTART
! &EACH
! QS_SCF 20
! &END
! ADD_LAST NUMERIC
! &END
!&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&PBE
SCALE_X 0.7500000
SCALE_C 1.0000000
&END
&PBE_HOLE_T_C_LR
CUTOFF_RADIUS 2.5
SCALE_X 0.25
&END
&END XC_FUNCTIONAL
&WF_CORRELATION
METHOD RI_RPA_GPW
ERI_METHOD OS
&RI_RPA
!RPA_NUM_QUAD_POINTS 100
!SIZE_FREQ_INTEG_GROUP 1
GW
&RI_G0W0
CORR_OCC 10
CORR_VIRT 10
!ANALYTIC_CONTINUATION PADE
!CROSSING_SEARCH NEWTON
RI_SIGMA_X
FERMI_LEVEL_OFFSET 2.00000000E-001
!OMEGA_MAX_FIT 7.34996000E-001
&END RI_G0W0
&END RI_RPA
NUMBER_PROC 1
&END
&END XC
&PRINT
&MO_CUBES
NHOMO 1
NLUMO 1
&END MO_CUBES
&END PRINT
&END DFT
&SUBSYS
&CELL
ABC 25 15 15
ALPHA_BETA_GAMMA 90 90 90
PERIODIC NONE
&END CELL
&TOPOLOGY
COORD_FILE_FORMAT xyz
COORD_FILE_NAME 2s-1met.xyz
CONNECTIVITY OFF
&CENTER_COORDINATES
&END
&END
&KIND H
BASIS_SET def2-QZVP
RI_AUX_BASIS_SET RI-5Z
POTENTIAL GTH-PBE-q1
&END KIND
&KIND C
BASIS_SET def2-QZVP
RI_AUX_BASIS_SET RI-5Z
POTENTIAL GTH-PBE-q4
&END KIND
&KIND S
BASIS_SET def2-QZVP
RI_AUX_BASIS_SET RI-5Z
POTENTIAL GTH-PBE-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
-------------- next part --------------
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2019-12-30 16:21:07.291
***** ** *** *** ** PROGRAM STARTED ON physchem-System-Product-Name
** **** ****** PROGRAM STARTED BY physchem
***** ** ** ** ** PROGRAM PROCESS ID 28036
**** ** ******* ** PROGRAM STARTED IN /home/physchem/Desktop/H_L
CP2K| version string: CP2K version 7.0 (Development Version)
CP2K| source code revision number: git:c67de69
CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at سهشنبه ۰۸ اكتبر ۱۹، ساعت
CP2K| Program compiled on physchem-System-Product-Name
CP2K| Program compiled for local
CP2K| Data directory path /home/physchem/cp2k/data
CP2K| Input file name HOMO_HUMO-GW.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /home/physchem/cp2k/data/BASIS_def2_QZVP
GLOBAL| Potential file name /home/physchem/cp2k/data/GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name 1s.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name ALL_ELEC
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type ENERGY
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 8
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Core(TM) i7-6700K CPU @ 4.00GHz
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 8046860 8046860 8046860 8046860
MEMORY| MemFree 5982832 5982832 5982832 5982832
MEMORY| Buffers 27368 27368 27368 27368
MEMORY| Cached 499576 499576 499576 499576
MEMORY| Slab 86940 86940 86940 86940
MEMORY| SReclaimable 37628 37628 37628 37628
MEMORY| MemLikelyFree 6547404 6547404 6547404 6547404
*** 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]: 2000.000
CELL_TOP| Vector a [angstrom 20.000 0.000 0.000 |a| = 20.000
CELL_TOP| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000
CELL_TOP| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000
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
CELL| Volume [angstrom^3]: 2000.000
CELL| Vector a [angstrom]: 20.000 0.000 0.000 |a| = 20.000
CELL| Vector b [angstrom]: 0.000 10.000 0.000 |b| = 10.000
CELL| Vector c [angstrom]: 0.000 0.000 10.000 |c| = 10.000
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]: 2000.000
CELL_REF| Vector a [angstrom 20.000 0.000 0.000 |a| = 20.000
CELL_REF| Vector b [angstrom 0.000 10.000 0.000 |b| = 10.000
CELL_REF| Vector c [angstrom 0.000 0.000 10.000 |c| = 10.000
CELL_REF| Angle (b,c), alpha [degree]: 90.000
CELL_REF| Angle (a,c), beta [degree]: 90.000
CELL_REF| Angle (a,b), gamma [degree]: 90.000
CELL_REF| Numerically orthorhombic: YES
*******************************************************************************
*******************************************************************************
** **
** ##### ## ## **
** ## ## ## ## ## **
** ## ## ## ###### **
** ## ## ## ## ## ##### ## ## #### ## ##### ##### **
** ## ## ## ## ## ## ## ## ## ## ## ## ## ## **
** ## ## ## ## ## ## ## #### ### ## ###### ###### **
** ## ### ## ## ## ## ## ## ## ## ## ## **
** ####### ##### ## ##### ## ## #### ## ##### ## **
** ## ## **
** **
** ... make the atoms dance **
** **
** Copyright (C) by CP2K developers group (2000 - 2019) **
** **
*******************************************************************************
DFT| Spin restricted Kohn-Sham (RKS) calculation RKS
DFT| Multiplicity 1
DFT| Number of spin states 1
DFT| Charge 0
DFT| Self-interaction correction (SIC) NO
DFT| Cutoffs: density 1.000000E-10
DFT| gradient 1.000000E-10
DFT| tau 1.000000E-10
DFT| cutoff_smoothing_range 0.000000E+00
DFT| XC density smoothing NONE
DFT| XC derivatives PW
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18,
FUNCTIONAL| pp. 3865-3868, (1996)sx=0.750sc=1.000{spin unpolarized}
FUNCTIONAL| PBE_HOLE_T_C_LR:
FUNCTIONAL| {LDA version}
QS| Method: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 150.0
QS| Multi grid cutoff [a.u.]: 1) grid level 150.0
QS| 2) grid level 50.0
QS| 3) grid level 16.7
QS| 4) grid level 5.6
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-15
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
QS| GAPW| eps_fit: 1.0E-04
QS| GAPW| eps_iso: 1.0E-12
QS| GAPW| eps_svd: 1.0E-08
QS| GAPW| eps_cpc: 1.0E-10
QS| GAPW| atom-r-grid: quadrature: GC_LOG
QS| GAPW| atom-s-grid: max l : 8
QS| GAPW| max_l_rho0 : 2
ATOMIC KIND INFORMATION
1. Atomic kind: C Number of atoms: 5
Orbital Basis Set def2-QZVP
Number of orbital shell sets: 17
Number of orbital shells: 17
Number of primitive Cartesian functions: 29
Number of Cartesian basis functions: 72
Number of spherical basis functions: 57
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 67025.071029 0.210754
10039.986538 0.394420
2284.931691 0.681489
647.141221 1.107503
211.094723 1.690216
76.177644 2.371646
29.633839 2.879905
12.187785 2.751196
2 1 1s 53.026006 1.279547
15.258503 5.110319
3 1 1s 5.240396 2.468500
4 1 1s 2.290502 1.326961
5 1 1s 0.696733 0.543513
6 1 1s 0.275993 0.271384
7 1 1s 0.107399 0.133709
8 1 1px 105.125551 1.197879
24.884461 1.548521
7.863723 1.667474
2.840700 1.549652
1.122714 1.157594
8 1 1py 105.125551 1.197879
24.884461 1.548521
7.863723 1.667474
2.840700 1.549652
1.122714 1.157594
8 1 1pz 105.125551 1.197879
24.884461 1.548521
7.863723 1.667474
2.840700 1.549652
1.122714 1.157594
9 1 1px 0.460507 0.540736
9 1 1py 0.460507 0.540736
9 1 1pz 0.460507 0.540736
10 1 1px 0.189375 0.178071
10 1 1py 0.189375 0.178071
10 1 1pz 0.189375 0.178071
11 1 1px 0.075984 0.056865
11 1 1py 0.075984 0.056865
11 1 1pz 0.075984 0.056865
12 1 1dx2 1.848000 4.821009
12 1 1dxy 1.848000 8.350232
12 1 1dxz 1.848000 8.350232
12 1 1dy2 1.848000 4.821009
12 1 1dyz 1.848000 8.350232
12 1 1dz2 1.848000 4.821009
13 1 1dx2 0.649000 0.772392
13 1 1dxy 0.649000 1.337822
13 1 1dxz 0.649000 1.337822
13 1 1dy2 0.649000 0.772392
13 1 1dyz 0.649000 1.337822
13 1 1dz2 0.649000 0.772392
14 1 1dx2 0.228000 0.123821
14 1 1dxy 0.228000 0.214465
14 1 1dxz 0.228000 0.214465
14 1 1dy2 0.228000 0.123821
14 1 1dyz 0.228000 0.214465
14 1 1dz2 0.228000 0.123821
15 1 1fx3 1.419000 3.235302
15 1 1fx2y 1.419000 7.234355
15 1 1fx2z 1.419000 7.234355
15 1 1fxy2 1.419000 7.234355
15 1 1fxyz 1.419000 12.530271
15 1 1fxz2 1.419000 7.234355
15 1 1fy3 1.419000 3.235302
15 1 1fy2z 1.419000 7.234355
15 1 1fyz2 1.419000 7.234355
15 1 1fz3 1.419000 3.235302
16 1 1fx3 0.485000 0.288984
16 1 1fx2y 0.485000 0.646187
16 1 1fx2z 0.485000 0.646187
16 1 1fxy2 0.485000 0.646187
16 1 1fxyz 0.485000 1.119229
16 1 1fxz2 0.485000 0.646187
16 1 1fy3 0.485000 0.288984
16 1 1fy2z 0.485000 0.646187
16 1 1fyz2 0.485000 0.646187
16 1 1fz3 0.485000 0.288984
17 1 1gx4 1.011000 1.146835
17 1 1gx3y 1.011000 3.034241
17 1 1gx3z 1.011000 3.034241
17 1 1gx2y2 1.011000 3.917189
17 1 1gx2yz 1.011000 6.784770
17 1 1gx2z2 1.011000 3.917189
17 1 1gxy3 1.011000 3.034241
17 1 1gxy2z 1.011000 6.784770
17 1 1gxyz2 1.011000 6.784770
17 1 1gxz3 1.011000 3.034241
17 1 1gy4 1.011000 1.146835
17 1 1gy3z 1.011000 3.034241
17 1 1gy2z2 1.011000 3.917189
17 1 1gyz3 1.011000 3.034241
17 1 1gz4 1.011000 1.146835
RI Auxiliary Basis Set RI-5Z
Number of orbital shell sets: 39
Number of orbital shells: 39
Number of primitive Cartesian functions: 39
Number of Cartesian basis functions: 287
Number of spherical basis functions: 193
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 247.064000 44.413724
2 1 1s 53.400400 14.078892
3 1 1s 13.932000 5.139492
4 1 1s 6.151790 2.783949
5 1 1s 2.838270 1.558477
6 1 1s 1.697980 1.060131
7 1 1s 0.944763 0.682971
8 1 1s 0.555806 0.458778
9 1 1s 0.257433 0.257578
10 1 1s 0.118498 0.143944
11 1 1px 51.517500 196.735876
11 1 1py 51.517500 196.735876
11 1 1pz 51.517500 196.735876
12 1 1px 14.097200 38.936433
12 1 1py 14.097200 38.936433
12 1 1pz 14.097200 38.936433
13 1 1px 5.053190 10.799338
13 1 1py 5.053190 10.799338
13 1 1pz 5.053190 10.799338
14 1 1px 2.540790 4.572472
14 1 1py 2.540790 4.572472
14 1 1pz 2.540790 4.572472
15 1 1px 1.420590 2.210681
15 1 1py 1.420590 2.210681
15 1 1pz 1.420590 2.210681
16 1 1px 0.705145 0.921060
16 1 1py 0.705145 0.921060
16 1 1pz 0.705145 0.921060
17 1 1px 0.353612 0.388686
17 1 1py 0.353612 0.388686
17 1 1pz 0.353612 0.388686
18 1 1px 0.223793 0.219406
18 1 1py 0.223793 0.219406
18 1 1pz 0.223793 0.219406
19 1 1dx2 12.844800 143.443975
19 1 1dxy 12.844800 248.452253
19 1 1dxz 12.844800 248.452253
19 1 1dy2 12.844800 143.443975
19 1 1dyz 12.844800 248.452253
19 1 1dz2 12.844800 143.443975
20 1 1dx2 4.999910 27.516506
20 1 1dxy 4.999910 47.659986
20 1 1dxz 4.999910 47.659986
20 1 1dy2 4.999910 27.516506
20 1 1dyz 4.999910 47.659986
20 1 1dz2 4.999910 27.516506
21 1 1dx2 3.000150 11.256663
21 1 1dxy 3.000150 19.497112
21 1 1dxz 3.000150 19.497112
21 1 1dy2 3.000150 11.256663
21 1 1dyz 3.000150 19.497112
21 1 1dz2 3.000150 11.256663
22 1 1dx2 1.639980 3.911803
22 1 1dxy 1.639980 6.775441
22 1 1dxz 1.639980 6.775441
22 1 1dy2 1.639980 3.911803
22 1 1dyz 1.639980 6.775441
22 1 1dz2 1.639980 3.911803
23 1 1dx2 0.759964 1.018116
23 1 1dxy 0.759964 1.763429
23 1 1dxz 0.759964 1.763429
23 1 1dy2 0.759964 1.018116
23 1 1dyz 0.759964 1.763429
23 1 1dz2 0.759964 1.018116
24 1 1dx2 0.413013 0.350224
24 1 1dxy 0.413013 0.606606
24 1 1dxz 0.413013 0.606606
24 1 1dy2 0.413013 0.350224
24 1 1dyz 0.413013 0.606606
24 1 1dz2 0.413013 0.350224
25 1 1dx2 0.211749 0.108792
25 1 1dxy 0.211749 0.188433
25 1 1dxz 0.211749 0.188433
25 1 1dy2 0.211749 0.108792
25 1 1dyz 0.211749 0.188433
25 1 1dz2 0.211749 0.108792
26 1 1fx3 7.559750 139.507056
26 1 1fx2y 7.559750 311.947262
26 1 1fx2z 7.559750 311.947262
26 1 1fxy2 7.559750 311.947262
26 1 1fxyz 7.559750 540.308506
26 1 1fxz2 7.559750 311.947262
26 1 1fy3 7.559750 139.507056
26 1 1fy2z 7.559750 311.947262
26 1 1fyz2 7.559750 311.947262
26 1 1fz3 7.559750 139.507056
27 1 1fx3 3.116540 18.998444
27 1 1fx2y 3.116540 42.481813
27 1 1fx2z 3.116540 42.481813
27 1 1fxy2 3.116540 42.481813
27 1 1fxyz 3.116540 73.580658
27 1 1fxz2 3.116540 42.481813
27 1 1fy3 3.116540 18.998444
27 1 1fy2z 3.116540 42.481813
27 1 1fyz2 3.116540 42.481813
27 1 1fz3 3.116540 18.998444
28 1 1fx3 2.054360 7.438351
28 1 1fx2y 2.054360 16.632659
28 1 1fx2z 2.054360 16.632659
28 1 1fxy2 2.054360 16.632659
28 1 1fxyz 2.054360 28.808611
28 1 1fxz2 2.054360 16.632659
28 1 1fy3 2.054360 7.438351
28 1 1fy2z 2.054360 16.632659
28 1 1fyz2 2.054360 16.632659
28 1 1fz3 2.054360 7.438351
29 1 1fx3 1.114180 1.877604
29 1 1fx2y 1.114180 4.198450
29 1 1fx2z 1.114180 4.198450
29 1 1fxy2 1.114180 4.198450
29 1 1fxyz 1.114180 7.271929
29 1 1fxz2 1.114180 4.198450
29 1 1fy3 1.114180 1.877604
29 1 1fy2z 1.114180 4.198450
29 1 1fyz2 1.114180 4.198450
29 1 1fz3 1.114180 1.877604
30 1 1fx3 0.603184 0.472027
30 1 1fx2y 0.603184 1.055484
30 1 1fx2z 0.603184 1.055484
30 1 1fxy2 0.603184 1.055484
30 1 1fxyz 0.603184 1.828151
30 1 1fxz2 0.603184 1.055484
30 1 1fy3 0.603184 0.472027
30 1 1fy2z 0.603184 1.055484
30 1 1fyz2 0.603184 1.055484
30 1 1fz3 0.603184 0.472027
31 1 1fx3 0.334627 0.125377
31 1 1fx2y 0.334627 0.280351
31 1 1fx2z 0.334627 0.280351
31 1 1fxy2 0.334627 0.280351
31 1 1fxyz 0.334627 0.485582
31 1 1fxz2 0.334627 0.280351
31 1 1fy3 0.334627 0.125377
31 1 1fy2z 0.334627 0.280351
31 1 1fyz2 0.334627 0.280351
31 1 1fz3 0.334627 0.125377
32 1 1gx4 4.244100 59.271490
32 1 1gx3y 4.244100 156.817624
32 1 1gx3z 4.244100 156.817624
32 1 1gx2y2 4.244100 202.450681
32 1 1gx2yz 4.244100 350.654866
32 1 1gx2z2 4.244100 202.450681
32 1 1gxy3 4.244100 156.817624
32 1 1gxy2z 4.244100 350.654866
32 1 1gxyz2 4.244100 350.654866
32 1 1gxz3 4.244100 156.817624
32 1 1gy4 4.244100 59.271490
32 1 1gy3z 4.244100 156.817624
32 1 1gy2z2 4.244100 202.450681
32 1 1gyz3 4.244100 156.817624
32 1 1gz4 4.244100 59.271490
33 1 1gx4 2.155990 9.203732
33 1 1gx3y 2.155990 24.350786
33 1 1gx3z 2.155990 24.350786
33 1 1gx2y2 2.155990 31.436730
33 1 1gx2yz 2.155990 54.450013
33 1 1gx2z2 2.155990 31.436730
33 1 1gxy3 2.155990 24.350786
33 1 1gxy2z 2.155990 54.450013
33 1 1gxyz2 2.155990 54.450013
33 1 1gxz3 2.155990 24.350786
33 1 1gy4 2.155990 9.203732
33 1 1gy3z 2.155990 24.350786
33 1 1gy2z2 2.155990 31.436730
33 1 1gyz3 2.155990 24.350786
33 1 1gz4 2.155990 9.203732
34 1 1gx4 1.023150 1.185137
34 1 1gx3y 1.023150 3.135578
34 1 1gx3z 1.023150 3.135578
34 1 1gx2y2 1.023150 4.048013
34 1 1gx2yz 1.023150 7.011365
34 1 1gx2z2 1.023150 4.048013
34 1 1gxy3 1.023150 3.135578
34 1 1gxy2z 1.023150 7.011365
34 1 1gxyz2 1.023150 7.011365
34 1 1gxz3 1.023150 3.135578
34 1 1gy4 1.023150 1.185137
34 1 1gy3z 1.023150 3.135578
34 1 1gy2z2 1.023150 4.048013
34 1 1gyz3 1.023150 3.135578
34 1 1gz4 1.023150 1.185137
35 1 1gx4 0.593235 0.264734
35 1 1gx3y 0.593235 0.700419
35 1 1gx3z 0.593235 0.700419
35 1 1gx2y2 0.593235 0.904237
35 1 1gx2yz 0.593235 1.566185
35 1 1gx2z2 0.593235 0.904237
35 1 1gxy3 0.593235 0.700419
35 1 1gxy2z 0.593235 1.566185
35 1 1gxyz2 0.593235 1.566185
35 1 1gxz3 0.593235 0.700419
35 1 1gy4 0.593235 0.264734
35 1 1gy3z 0.593235 0.700419
35 1 1gy2z2 0.593235 0.904237
35 1 1gyz3 0.593235 0.700419
35 1 1gz4 0.593235 0.264734
36 1 1hx5 2.702190 18.768121
36 1 1hx4y 2.702190 56.304362
36 1 1hx4z 2.702190 56.304362
36 1 1hx3y2 2.702190 86.006333
36 1 1hx3yz 2.702190 148.967339
36 1 1hx3z2 2.702190 86.006333
36 1 1hx2y3 2.702190 86.006333
36 1 1hx2y2z 2.702190 192.316007
36 1 1hx2yz2 2.702190 192.316007
36 1 1hx2z3 2.702190 86.006333
36 1 1hxy4 2.702190 56.304362
36 1 1hxy3z 2.702190 148.967339
36 1 1hxy2z2 2.702190 192.316007
36 1 1hxyz3 2.702190 148.967339
36 1 1hxz4 2.702190 56.304362
36 1 1hy5 2.702190 18.768121
36 1 1hy4z 2.702190 56.304362
36 1 1hy3z2 2.702190 86.006333
36 1 1hy2z3 2.702190 86.006333
36 1 1hyz4 2.702190 56.304362
36 1 1hz5 2.702190 18.768121
37 1 1hx5 1.508080 2.819833
37 1 1hx4y 1.508080 8.459499
37 1 1hx4z 1.508080 8.459499
37 1 1hx3y2 1.508080 12.922099
37 1 1hx3yz 1.508080 22.381731
37 1 1hx3z2 1.508080 12.922099
37 1 1hx2y3 1.508080 12.922099
37 1 1hx2y2z 1.508080 28.894691
37 1 1hx2yz2 1.508080 28.894691
37 1 1hx2z3 1.508080 12.922099
37 1 1hxy4 1.508080 8.459499
37 1 1hxy3z 1.508080 22.381731
37 1 1hxy2z2 1.508080 28.894691
37 1 1hxyz3 1.508080 22.381731
37 1 1hxz4 1.508080 8.459499
37 1 1hy5 1.508080 2.819833
37 1 1hy4z 1.508080 8.459499
37 1 1hy3z2 1.508080 12.922099
37 1 1hy2z3 1.508080 12.922099
37 1 1hyz4 1.508080 8.459499
37 1 1hz5 1.508080 2.819833
38 1 1hx5 0.860125 0.454642
38 1 1hx4y 0.860125 1.363925
38 1 1hx4z 0.860125 1.363925
38 1 1hx3y2 0.860125 2.083430
38 1 1hx3yz 0.860125 3.608607
38 1 1hx3z2 0.860125 2.083430
38 1 1hx2y3 0.860125 2.083430
38 1 1hx2y2z 0.860125 4.658691
38 1 1hx2yz2 0.860125 4.658691
38 1 1hx2z3 0.860125 2.083430
38 1 1hxy4 0.860125 1.363925
38 1 1hxy3z 0.860125 3.608607
38 1 1hxy2z2 0.860125 4.658691
38 1 1hxyz3 0.860125 3.608607
38 1 1hxz4 0.860125 1.363925
38 1 1hy5 0.860125 0.454642
38 1 1hy4z 0.860125 1.363925
38 1 1hy3z2 0.860125 2.083430
38 1 1hy2z3 0.860125 2.083430
38 1 1hyz4 0.860125 1.363925
38 1 1hz5 0.860125 0.454642
39 1 1ix6 1.702580 3.291024
39 1 1ix5y 1.702580 10.915092
39 1 1ix5z 1.702580 10.915092
39 1 1ix4y2 1.702580 18.905493
39 1 1ix4yz 1.702580 32.745275
39 1 1ix4z2 1.702580 18.905493
39 1 1ix3y3 1.702580 22.369282
39 1 1ix3y2z 1.702580 50.019234
39 1 1ix3yz2 1.702580 50.019234
39 1 1ix3z3 1.702580 22.369282
39 1 1ix2y4 1.702580 18.905493
39 1 1ix2y3z 1.702580 50.019234
39 1 1ix2y2z2 1.702580 64.574554
39 1 1ix2yz3 1.702580 50.019234
39 1 1ix2z4 1.702580 18.905493
39 1 1ixy5 1.702580 10.915092
39 1 1ixy4z 1.702580 32.745275
39 1 1ixy3z2 1.702580 50.019234
39 1 1ixy2z3 1.702580 50.019234
39 1 1ixyz4 1.702580 32.745275
39 1 1ixz5 1.702580 10.915092
39 1 1iy6 1.702580 3.291024
39 1 1iy5z 1.702580 10.915092
39 1 1iy4z2 1.702580 18.905493
39 1 1iy3z3 1.702580 22.369282
39 1 1iy2z4 1.702580 18.905493
39 1 1iyz5 1.702580 10.915092
39 1 1iz6 1.702580 3.291024
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set def2-QZVP_soft
Number of orbital shell sets: 17
Number of orbital shells: 17
Number of primitive Cartesian functions: 15
Number of Cartesian basis functions: 72
Number of spherical basis functions: 57
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 1s
3 1 1s
4 1 1s 2.290502 1.326961
5 1 1s 0.696733 0.543513
6 1 1s 0.275993 0.271384
7 1 1s 0.107399 0.133709
8 1 1px 2.840700 1.549652
1.122714 1.157594
8 1 1py 2.840700 1.549652
1.122714 1.157594
8 1 1pz 2.840700 1.549652
1.122714 1.157594
9 1 1px 0.460507 0.540736
9 1 1py 0.460507 0.540736
9 1 1pz 0.460507 0.540736
10 1 1px 0.189375 0.178071
10 1 1py 0.189375 0.178071
10 1 1pz 0.189375 0.178071
11 1 1px 0.075984 0.056865
11 1 1py 0.075984 0.056865
11 1 1pz 0.075984 0.056865
12 1 1dx2 1.848000 4.821009
12 1 1dxy 1.848000 8.350232
12 1 1dxz 1.848000 8.350232
12 1 1dy2 1.848000 4.821009
12 1 1dyz 1.848000 8.350232
12 1 1dz2 1.848000 4.821009
13 1 1dx2 0.649000 0.772392
13 1 1dxy 0.649000 1.337822
13 1 1dxz 0.649000 1.337822
13 1 1dy2 0.649000 0.772392
13 1 1dyz 0.649000 1.337822
13 1 1dz2 0.649000 0.772392
14 1 1dx2 0.228000 0.123821
14 1 1dxy 0.228000 0.214465
14 1 1dxz 0.228000 0.214465
14 1 1dy2 0.228000 0.123821
14 1 1dyz 0.228000 0.214465
14 1 1dz2 0.228000 0.123821
15 1 1fx3 1.419000 3.235302
15 1 1fx2y 1.419000 7.234355
15 1 1fx2z 1.419000 7.234355
15 1 1fxy2 1.419000 7.234355
15 1 1fxyz 1.419000 12.530271
15 1 1fxz2 1.419000 7.234355
15 1 1fy3 1.419000 3.235302
15 1 1fy2z 1.419000 7.234355
15 1 1fyz2 1.419000 7.234355
15 1 1fz3 1.419000 3.235302
16 1 1fx3 0.485000 0.288984
16 1 1fx2y 0.485000 0.646187
16 1 1fx2z 0.485000 0.646187
16 1 1fxy2 0.485000 0.646187
16 1 1fxyz 0.485000 1.119229
16 1 1fxz2 0.485000 0.646187
16 1 1fy3 0.485000 0.288984
16 1 1fy2z 0.485000 0.646187
16 1 1fyz2 0.485000 0.646187
16 1 1fz3 0.485000 0.288984
17 1 1gx4 1.011000 1.146835
17 1 1gx3y 1.011000 3.034241
17 1 1gx3z 1.011000 3.034241
17 1 1gx2y2 1.011000 3.917189
17 1 1gx2yz 1.011000 6.784770
17 1 1gx2z2 1.011000 3.917189
17 1 1gxy3 1.011000 3.034241
17 1 1gxy2z 1.011000 6.784770
17 1 1gxyz2 1.011000 6.784770
17 1 1gxz3 1.011000 3.034241
17 1 1gy4 1.011000 1.146835
17 1 1gy3z 1.011000 3.034241
17 1 1gy2z2 1.011000 3.917189
17 1 1gyz3 1.011000 3.034241
17 1 1gz4 1.011000 1.146835
GTH Potential information for GTH-PBE-q4
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: 4.364419
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.338471 -8.803674 1.339211
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.302576 9.622487
1 0.291507
2. Atomic kind: S Number of atoms: 1
Orbital Basis Set def2-QZVP
Number of orbital shell sets: 22
Number of orbital shells: 22
Number of primitive Cartesian functions: 41
Number of Cartesian basis functions: 86
Number of spherical basis functions: 70
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 1273410.902300 0.389363
190697.830070 0.728682
43397.885330 1.262165
12291.809677 2.064193
4009.742082 3.219206
1447.353103 4.772602
564.301029 6.608127
233.745062 8.147842
101.564028 8.187602
45.805907 5.577149
2 1 1s 394.272815 1.484150
121.722496 5.529863
46.754126 10.204331
3 1 1s 20.923008 6.972334
4 1 1s 8.268557 3.475221
5 1 1s 3.862935 1.963804
6 1 1s 1.779468 1.098064
7 1 1s 0.610643 0.492323
8 1 1s 0.274123 0.270003
9 1 1s 0.113259 0.139144
10 1 1px 2189.893046 5.343872
518.945966 7.675084
168.195602 10.158500
63.745283 11.841424
26.597033 11.640306
11.774251 8.755784
5.353438 4.598607
2.470191 1.371690
10 1 1py 2189.893046 5.343872
518.945966 7.675084
168.195602 10.158500
63.745283 11.841424
26.597033 11.640306
11.774251 8.755784
5.353438 4.598607
2.470191 1.371690
10 1 1pz 2189.893046 5.343872
518.945966 7.675084
168.195602 10.158500
63.745283 11.841424
26.597033 11.640306
11.774251 8.755784
5.353438 4.598607
2.470191 1.371690
11 1 1px 82.120288 -21.843282
4.952353 10.606144
11 1 1py 82.120288 -21.843282
4.952353 10.606144
11 1 1pz 82.120288 -21.843282
4.952353 10.606144
12 1 1px 1.082826 1.574485
12 1 1py 1.082826 1.574485
12 1 1pz 1.082826 1.574485
13 1 1px 0.492713 0.588413
13 1 1py 0.492713 0.588413
13 1 1pz 0.492713 0.588413
14 1 1px 0.204835 0.196424
14 1 1py 0.204835 0.196424
14 1 1pz 0.204835 0.196424
15 1 1px 0.080744 0.061352
15 1 1py 0.080744 0.061352
15 1 1pz 0.080744 0.061352
16 1 1dx2 4.159000 19.936094
16 1 1dxy 4.159000 34.530327
16 1 1dxz 4.159000 34.530327
16 1 1dy2 4.159000 19.936094
16 1 1dyz 4.159000 34.530327
16 1 1dz2 4.159000 19.936094
17 1 1dx2 1.019000 1.701039
17 1 1dxy 1.019000 2.946286
17 1 1dxz 1.019000 2.946286
17 1 1dy2 1.019000 1.701039
17 1 1dyz 1.019000 2.946286
17 1 1dz2 1.019000 1.701039
18 1 1dx2 0.464000 0.429354
18 1 1dxy 0.464000 0.743664
18 1 1dxz 0.464000 0.743664
18 1 1dy2 0.464000 0.429354
18 1 1dyz 0.464000 0.743664
18 1 1dz2 0.464000 0.429354
19 1 1dx2 0.194000 0.093339
19 1 1dxy 0.194000 0.161668
19 1 1dxz 0.194000 0.161668
19 1 1dy2 0.194000 0.093339
19 1 1dyz 0.194000 0.161668
19 1 1dz2 0.194000 0.093339
20 1 1fx3 0.335000 0.125691
20 1 1fx2y 0.335000 0.281054
20 1 1fx2z 0.335000 0.281054
20 1 1fxy2 0.335000 0.281054
20 1 1fxyz 0.335000 0.486800
20 1 1fxz2 0.335000 0.281054
20 1 1fy3 0.335000 0.125691
20 1 1fy2z 0.335000 0.281054
20 1 1fyz2 0.335000 0.281054
20 1 1fz3 0.335000 0.125691
21 1 1fx3 0.869000 1.073369
21 1 1fx2y 0.869000 2.400125
21 1 1fx2z 0.869000 2.400125
21 1 1fxy2 0.869000 2.400125
21 1 1fxyz 0.869000 4.157139
21 1 1fxz2 0.869000 2.400125
21 1 1fy3 0.869000 1.073369
21 1 1fy2z 0.869000 2.400125
21 1 1fyz2 0.869000 2.400125
21 1 1fz3 0.869000 1.073369
22 1 1gx4 0.683000 0.390025
22 1 1gx3y 0.683000 1.031909
22 1 1gx3z 0.683000 1.031909
22 1 1gx2y2 0.683000 1.332189
22 1 1gx2yz 0.683000 2.307419
22 1 1gx2z2 0.683000 1.332189
22 1 1gxy3 0.683000 1.031909
22 1 1gxy2z 0.683000 2.307419
22 1 1gxyz2 0.683000 2.307419
22 1 1gxz3 0.683000 1.031909
22 1 1gy4 0.683000 0.390025
22 1 1gy3z 0.683000 1.031909
22 1 1gy2z2 0.683000 1.332189
22 1 1gyz3 0.683000 1.031909
22 1 1gz4 0.683000 0.390025
RI Auxiliary Basis Set RI-5Z
Number of orbital shell sets: 48
Number of orbital shells: 48
Number of primitive Cartesian functions: 48
Number of Cartesian basis functions: 335
Number of spherical basis functions: 230
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 1061.140000 132.507240
2 1 1s 244.799000 44.107996
3 1 1s 98.446100 22.274552
4 1 1s 28.010800 8.677692
5 1 1s 12.843200 4.835206
6 1 1s 6.042910 2.746912
7 1 1s 3.136310 1.679671
8 1 1s 1.545010 0.987662
9 1 1s 0.892243 0.654293
10 1 1s 0.571860 0.468681
11 1 1s 0.279888 0.274251
12 1 1s 0.157649 0.178311
13 1 1px 305.733000 1822.292070
13 1 1py 305.733000 1822.292070
13 1 1pz 305.733000 1822.292070
14 1 1px 91.908000 405.631555
14 1 1py 91.908000 405.631555
14 1 1pz 91.908000 405.631555
15 1 1px 32.378100 110.091626
15 1 1py 32.378100 110.091626
15 1 1pz 32.378100 110.091626
16 1 1px 15.525000 43.926803
16 1 1py 15.525000 43.926803
16 1 1pz 15.525000 43.926803
17 1 1px 6.862790 15.833101
17 1 1py 6.862790 15.833101
17 1 1pz 6.862790 15.833101
18 1 1px 3.362740 6.490927
18 1 1py 3.362740 6.490927
18 1 1pz 3.362740 6.490927
19 1 1px 1.559320 2.483757
19 1 1py 1.559320 2.483757
19 1 1pz 1.559320 2.483757
20 1 1px 0.942964 1.324521
20 1 1py 0.942964 1.324521
20 1 1pz 0.942964 1.324521
21 1 1px 0.651606 0.834491
21 1 1py 0.651606 0.834491
21 1 1pz 0.651606 0.834491
22 1 1px 0.416555 0.477013
22 1 1py 0.416555 0.477013
22 1 1pz 0.416555 0.477013
23 1 1px 0.209989 0.202622
23 1 1py 0.209989 0.202622
23 1 1pz 0.209989 0.202622
24 1 1dx2 95.737500 4822.842736
24 1 1dxy 95.737500 8353.408656
24 1 1dxz 95.737500 8353.408656
24 1 1dy2 95.737500 4822.842736
24 1 1dyz 95.737500 8353.408656
24 1 1dz2 95.737500 4822.842736
25 1 1dx2 31.280400 680.982541
25 1 1dxy 31.280400 1179.496360
25 1 1dxz 31.280400 1179.496360
25 1 1dy2 31.280400 680.982541
25 1 1dyz 31.280400 1179.496360
25 1 1dz2 31.280400 680.982541
26 1 1dx2 10.412400 99.339835
26 1 1dxy 10.412400 172.061641
26 1 1dxz 10.412400 172.061641
26 1 1dy2 10.412400 99.339835
26 1 1dyz 10.412400 172.061641
26 1 1dz2 10.412400 99.339835
27 1 1dx2 5.060970 28.107262
27 1 1dxy 5.060970 48.683206
27 1 1dxz 5.060970 48.683206
27 1 1dy2 5.060970 28.107262
27 1 1dyz 5.060970 48.683206
27 1 1dz2 5.060970 28.107262
28 1 1dx2 1.908710 5.101576
28 1 1dxy 1.908710 8.836189
28 1 1dxz 1.908710 8.836189
28 1 1dy2 1.908710 5.101576
28 1 1dyz 1.908710 8.836189
28 1 1dz2 1.908710 5.101576
29 1 1dx2 1.252180 2.439643
29 1 1dxy 1.252180 4.225586
29 1 1dxz 1.252180 4.225586
29 1 1dy2 1.252180 2.439643
29 1 1dyz 1.252180 4.225586
29 1 1dz2 1.252180 2.439643
30 1 1dx2 0.682681 0.843899
30 1 1dxy 0.682681 1.461676
30 1 1dxz 0.682681 1.461676
30 1 1dy2 0.682681 0.843899
30 1 1dyz 0.682681 1.461676
30 1 1dz2 0.682681 0.843899
31 1 1dx2 0.362559 0.278819
31 1 1dxy 0.362559 0.482928
31 1 1dxz 0.362559 0.482928
31 1 1dy2 0.362559 0.278819
31 1 1dyz 0.362559 0.482928
31 1 1dz2 0.362559 0.278819
32 1 1dx2 0.197272 0.096111
32 1 1dxy 0.197272 0.166469
32 1 1dxz 0.197272 0.166469
32 1 1dy2 0.197272 0.096111
32 1 1dyz 0.197272 0.166469
32 1 1dz2 0.197272 0.096111
33 1 1fx3 18.275800 1016.661418
33 1 1fx2y 18.275800 2273.324040
33 1 1fx2z 18.275800 2273.324040
33 1 1fxy2 18.275800 2273.324040
33 1 1fxyz 18.275800 3937.512739
33 1 1fxz2 18.275800 2273.324040
33 1 1fy3 18.275800 1016.661418
33 1 1fy2z 18.275800 2273.324040
33 1 1fyz2 18.275800 2273.324040
33 1 1fz3 18.275800 1016.661418
34 1 1fx3 8.742590 193.483841
34 1 1fx2y 8.742590 432.643022
34 1 1fx2z 8.742590 432.643022
34 1 1fxy2 8.742590 432.643022
34 1 1fxyz 8.742590 749.359696
34 1 1fxz2 8.742590 432.643022
34 1 1fy3 8.742590 193.483841
34 1 1fy2z 8.742590 432.643022
34 1 1fyz2 8.742590 432.643022
34 1 1fz3 8.742590 193.483841
35 1 1fx3 4.159680 36.378038
35 1 1fx2y 4.159680 81.343766
35 1 1fx2z 4.159680 81.343766
35 1 1fxy2 4.159680 81.343766
35 1 1fxyz 4.159680 140.891536
35 1 1fxz2 4.159680 81.343766
35 1 1fy3 4.159680 36.378038
35 1 1fy2z 4.159680 81.343766
35 1 1fyz2 4.159680 81.343766
35 1 1fz3 4.159680 36.378038
36 1 1fx3 1.753440 5.208456
36 1 1fx2y 1.753440 11.646462
36 1 1fx2z 1.753440 11.646462
36 1 1fxy2 1.753440 11.646462
36 1 1fxyz 1.753440 20.172263
36 1 1fxz2 1.753440 11.646462
36 1 1fy3 1.753440 5.208456
36 1 1fy2z 1.753440 11.646462
36 1 1fyz2 1.753440 11.646462
36 1 1fz3 1.753440 5.208456
37 1 1fx3 1.256690 2.461602
37 1 1fx2y 1.256690 5.504309
37 1 1fx2z 1.256690 5.504309
37 1 1fxy2 1.256690 5.504309
37 1 1fxyz 1.256690 9.533743
37 1 1fxz2 1.256690 5.504309
37 1 1fy3 1.256690 2.461602
37 1 1fy2z 1.256690 5.504309
37 1 1fyz2 1.256690 5.504309
37 1 1fz3 1.256690 2.461602
38 1 1fx3 0.652248 0.562838
38 1 1fx2y 0.652248 1.258543
38 1 1fx2z 0.652248 1.258543
38 1 1fxy2 0.652248 1.258543
38 1 1fxyz 0.652248 2.179861
38 1 1fxz2 0.652248 1.258543
38 1 1fy3 0.652248 0.562838
38 1 1fy2z 0.652248 1.258543
38 1 1fyz2 0.652248 1.258543
38 1 1fz3 0.652248 0.562838
39 1 1fx3 0.352049 0.140544
39 1 1fx2y 0.352049 0.314265
39 1 1fx2z 0.352049 0.314265
39 1 1fxy2 0.352049 0.314265
39 1 1fxyz 0.352049 0.544324
39 1 1fxz2 0.352049 0.314265
39 1 1fy3 0.352049 0.140544
39 1 1fy2z 0.352049 0.314265
39 1 1fyz2 0.352049 0.314265
39 1 1fz3 0.352049 0.140544
40 1 1gx4 5.629410 128.886772
40 1 1gx3y 5.629410 341.002345
40 1 1gx3z 5.629410 341.002345
40 1 1gx2y2 5.629410 440.232135
40 1 1gx2yz 5.629410 762.504425
40 1 1gx2z2 5.629410 440.232135
40 1 1gxy3 5.629410 341.002345
40 1 1gxy2z 5.629410 762.504425
40 1 1gxyz2 5.629410 762.504425
40 1 1gxz3 5.629410 341.002345
40 1 1gy4 5.629410 128.886772
40 1 1gy3z 5.629410 341.002345
40 1 1gy2z2 5.629410 440.232135
40 1 1gyz3 5.629410 341.002345
40 1 1gz4 5.629410 128.886772
41 1 1gx4 2.415590 12.581989
41 1 1gx3y 2.415590 33.288813
41 1 1gx3z 2.415590 33.288813
41 1 1gx2y2 2.415590 42.975673
41 1 1gx2yz 2.415590 74.436049
41 1 1gx2z2 2.415590 42.975673
41 1 1gxy3 2.415590 33.288813
41 1 1gxy2z 2.415590 74.436049
41 1 1gxyz2 2.415590 74.436049
41 1 1gxz3 2.415590 33.288813
41 1 1gy4 2.415590 12.581989
41 1 1gy3z 2.415590 33.288813
41 1 1gy2z2 2.415590 42.975673
41 1 1gyz3 2.415590 33.288813
41 1 1gz4 2.415590 12.581989
42 1 1gx4 1.329300 2.434438
42 1 1gx3y 1.329300 6.440917
42 1 1gx3z 1.329300 6.440917
42 1 1gx2y2 1.329300 8.315188
42 1 1gx2yz 1.329300 14.402328
42 1 1gx2z2 1.329300 8.315188
42 1 1gxy3 1.329300 6.440917
42 1 1gxy2z 1.329300 14.402328
42 1 1gxyz2 1.329300 14.402328
42 1 1gxz3 1.329300 6.440917
42 1 1gy4 1.329300 2.434438
42 1 1gy3z 1.329300 6.440917
42 1 1gy2z2 1.329300 8.315188
42 1 1gyz3 1.329300 6.440917
42 1 1gz4 1.329300 2.434438
43 1 1gx4 0.800123 0.602721
43 1 1gx3y 0.800123 1.594651
43 1 1gx3z 0.800123 1.594651
43 1 1gx2y2 0.800123 2.058685
43 1 1gx2yz 0.800123 3.565747
43 1 1gx2z2 0.800123 2.058685
43 1 1gxy3 0.800123 1.594651
43 1 1gxy2z 0.800123 3.565747
43 1 1gxyz2 0.800123 3.565747
43 1 1gxz3 0.800123 1.594651
43 1 1gy4 0.800123 0.602721
43 1 1gy3z 0.800123 1.594651
43 1 1gy2z2 0.800123 2.058685
43 1 1gyz3 0.800123 1.594651
43 1 1gz4 0.800123 0.602721
44 1 1gx4 0.397931 0.088289
44 1 1gx3y 0.397931 0.233591
44 1 1gx3z 0.397931 0.233591
44 1 1gx2y2 0.397931 0.301564
44 1 1gx2yz 0.397931 0.522325
44 1 1gx2z2 0.397931 0.301564
44 1 1gxy3 0.397931 0.233591
44 1 1gxy2z 0.397931 0.522325
44 1 1gxyz2 0.397931 0.522325
44 1 1gxz3 0.397931 0.233591
44 1 1gy4 0.397931 0.088289
44 1 1gy3z 0.397931 0.233591
44 1 1gy2z2 0.397931 0.301564
44 1 1gyz3 0.397931 0.233591
44 1 1gz4 0.397931 0.088289
45 1 1hx5 3.404060 39.749813
45 1 1hx4y 3.404060 119.249438
45 1 1hx4z 3.404060 119.249438
45 1 1hx3y2 3.404060 182.156526
45 1 1hx3yz 3.404060 315.504357
45 1 1hx3z2 3.404060 182.156526
45 1 1hx2y3 3.404060 182.156526
45 1 1hx2y2z 3.404060 407.314374
45 1 1hx2yz2 3.404060 407.314374
45 1 1hx2z3 3.404060 182.156526
45 1 1hxy4 3.404060 119.249438
45 1 1hxy3z 3.404060 315.504357
45 1 1hxy2z2 3.404060 407.314374
45 1 1hxyz3 3.404060 315.504357
45 1 1hxz4 3.404060 119.249438
45 1 1hy5 3.404060 39.749813
45 1 1hy4z 3.404060 119.249438
45 1 1hy3z2 3.404060 182.156526
45 1 1hy2z3 3.404060 182.156526
45 1 1hyz4 3.404060 119.249438
45 1 1hz5 3.404060 39.749813
46 1 1hx5 1.377130 2.099001
46 1 1hx4y 1.377130 6.297004
46 1 1hx4z 1.377130 6.297004
46 1 1hx3y2 1.377130 9.618833
46 1 1hx3yz 1.377130 16.660307
46 1 1hx3z2 1.377130 9.618833
46 1 1hx2y3 1.377130 9.618833
46 1 1hx2y2z 1.377130 21.508364
46 1 1hx2yz2 1.377130 21.508364
46 1 1hx2z3 1.377130 9.618833
46 1 1hxy4 1.377130 6.297004
46 1 1hxy3z 1.377130 16.660307
46 1 1hxy2z2 1.377130 21.508364
46 1 1hxyz3 1.377130 16.660307
46 1 1hxz4 1.377130 6.297004
46 1 1hy5 1.377130 2.099001
46 1 1hy4z 1.377130 6.297004
46 1 1hy3z2 1.377130 9.618833
46 1 1hy2z3 1.377130 9.618833
46 1 1hyz4 1.377130 6.297004
46 1 1hz5 1.377130 2.099001
47 1 1hx5 0.718603 0.253474
47 1 1hx4y 0.718603 0.760422
47 1 1hx4z 0.718603 0.760422
47 1 1hx3y2 0.718603 1.161564
47 1 1hx3yz 0.718603 2.011888
47 1 1hx3z2 0.718603 1.161564
47 1 1hx2y3 0.718603 1.161564
47 1 1hx2y2z 0.718603 2.597336
47 1 1hx2yz2 0.718603 2.597336
47 1 1hx2z3 0.718603 1.161564
47 1 1hxy4 0.718603 0.760422
47 1 1hxy3z 0.718603 2.011888
47 1 1hxy2z2 0.718603 2.597336
47 1 1hxyz3 0.718603 2.011888
47 1 1hxz4 0.718603 0.760422
47 1 1hy5 0.718603 0.253474
47 1 1hy4z 0.718603 0.760422
47 1 1hy3z2 0.718603 1.161564
47 1 1hy2z3 0.718603 1.161564
47 1 1hyz4 0.718603 0.760422
47 1 1hz5 0.718603 0.253474
48 1 1ix6 1.217610 0.936124
48 1 1ix5y 1.217610 3.104774
48 1 1ix5z 1.217610 3.104774
48 1 1ix4y2 1.217610 5.377626
48 1 1ix4yz 1.217610 9.314321
48 1 1ix4z2 1.217610 5.377626
48 1 1ix3y3 1.217610 6.362892
48 1 1ix3y2z 1.217610 14.227860
48 1 1ix3yz2 1.217610 14.227860
48 1 1ix3z3 1.217610 6.362892
48 1 1ix2y4 1.217610 5.377626
48 1 1ix2y3z 1.217610 14.227860
48 1 1ix2y2z2 1.217610 18.368088
48 1 1ix2yz3 1.217610 14.227860
48 1 1ix2z4 1.217610 5.377626
48 1 1ixy5 1.217610 3.104774
48 1 1ixy4z 1.217610 9.314321
48 1 1ixy3z2 1.217610 14.227860
48 1 1ixy2z3 1.217610 14.227860
48 1 1ixyz4 1.217610 9.314321
48 1 1ixz5 1.217610 3.104774
48 1 1iy6 1.217610 0.936124
48 1 1iy5z 1.217610 3.104774
48 1 1iy4z2 1.217610 5.377626
48 1 1iy3z3 1.217610 6.362892
48 1 1iy2z4 1.217610 5.377626
48 1 1iyz5 1.217610 3.104774
48 1 1iz6 1.217610 0.936124
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set def2-QZVP_soft
Number of orbital shell sets: 22
Number of orbital shells: 22
Number of primitive Cartesian functions: 17
Number of Cartesian basis functions: 86
Number of spherical basis functions: 70
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 1s
3 1 1s
4 1 1s
5 1 1s 3.862935 1.963804
6 1 1s 1.779468 1.098064
7 1 1s 0.610643 0.492323
8 1 1s 0.274123 0.270003
9 1 1s 0.113259 0.139144
10 1 1px 2.470191 1.371690
10 1 1py 2.470191 1.371690
10 1 1pz 2.470191 1.371690
11 1 1px
11 1 1py
11 1 1pz
12 1 1px 1.082826 1.574485
12 1 1py 1.082826 1.574485
12 1 1pz 1.082826 1.574485
13 1 1px 0.492713 0.588413
13 1 1py 0.492713 0.588413
13 1 1pz 0.492713 0.588413
14 1 1px 0.204835 0.196424
14 1 1py 0.204835 0.196424
14 1 1pz 0.204835 0.196424
15 1 1px 0.080744 0.061352
15 1 1py 0.080744 0.061352
15 1 1pz 0.080744 0.061352
16 1 1dx2 4.159000 19.936094
16 1 1dxy 4.159000 34.530327
16 1 1dxz 4.159000 34.530327
16 1 1dy2 4.159000 19.936094
16 1 1dyz 4.159000 34.530327
16 1 1dz2 4.159000 19.936094
17 1 1dx2 1.019000 1.701039
17 1 1dxy 1.019000 2.946286
17 1 1dxz 1.019000 2.946286
17 1 1dy2 1.019000 1.701039
17 1 1dyz 1.019000 2.946286
17 1 1dz2 1.019000 1.701039
18 1 1dx2 0.464000 0.429354
18 1 1dxy 0.464000 0.743664
18 1 1dxz 0.464000 0.743664
18 1 1dy2 0.464000 0.429354
18 1 1dyz 0.464000 0.743664
18 1 1dz2 0.464000 0.429354
19 1 1dx2 0.194000 0.093339
19 1 1dxy 0.194000 0.161668
19 1 1dxz 0.194000 0.161668
19 1 1dy2 0.194000 0.093339
19 1 1dyz 0.194000 0.161668
19 1 1dz2 0.194000 0.093339
20 1 1fx3 0.335000 0.125691
20 1 1fx2y 0.335000 0.281054
20 1 1fx2z 0.335000 0.281054
20 1 1fxy2 0.335000 0.281054
20 1 1fxyz 0.335000 0.486800
20 1 1fxz2 0.335000 0.281054
20 1 1fy3 0.335000 0.125691
20 1 1fy2z 0.335000 0.281054
20 1 1fyz2 0.335000 0.281054
20 1 1fz3 0.335000 0.125691
21 1 1fx3 0.869000 1.073369
21 1 1fx2y 0.869000 2.400125
21 1 1fx2z 0.869000 2.400125
21 1 1fxy2 0.869000 2.400125
21 1 1fxyz 0.869000 4.157139
21 1 1fxz2 0.869000 2.400125
21 1 1fy3 0.869000 1.073369
21 1 1fy2z 0.869000 2.400125
21 1 1fyz2 0.869000 2.400125
21 1 1fz3 0.869000 1.073369
22 1 1gx4 0.683000 0.390025
22 1 1gx3y 0.683000 1.031909
22 1 1gx3z 0.683000 1.031909
22 1 1gx2y2 0.683000 1.332189
22 1 1gx2yz 0.683000 2.307419
22 1 1gx2z2 0.683000 1.332189
22 1 1gxy3 0.683000 1.031909
22 1 1gxy2z 0.683000 2.307419
22 1 1gxyz2 0.683000 2.307419
22 1 1gxz3 0.683000 1.031909
22 1 1gy4 0.683000 0.390025
22 1 1gy3z 0.683000 1.031909
22 1 1gy2z2 0.683000 1.332189
22 1 1gyz3 0.683000 1.031909
22 1 1gz4 0.683000 0.390025
GTH Potential information for GTH-PBE-q6
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: 2.834467
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.420000 -5.986260
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.364820 13.143544 -4.241830
-4.241830 5.476180
1 0.409480 3.700891
3. Atomic kind: H Number of atoms: 6
Orbital Basis Set def2-QZVP
Number of orbital shell sets: 10
Number of orbital shells: 10
Number of primitive Cartesian functions: 13
Number of Cartesian basis functions: 35
Number of spherical basis functions: 30
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 190.691690 0.195396
28.605532 0.363661
6.509594 0.612837
1.841246 0.914889
2 1 1s 0.598537 0.484985
3 1 1s 0.213976 0.224225
4 1 1s 0.080316 0.107526
5 1 1px 2.292000 4.019836
5 1 1py 2.292000 4.019836
5 1 1pz 2.292000 4.019836
6 1 1px 0.838000 1.142865
6 1 1py 0.838000 1.142865
6 1 1pz 0.838000 1.142865
7 1 1px 0.292000 0.305963
7 1 1py 0.292000 0.305963
7 1 1pz 0.292000 0.305963
8 1 1dx2 2.062000 5.840024
8 1 1dxy 2.062000 10.115218
8 1 1dxz 2.062000 10.115218
8 1 1dy2 2.062000 5.840024
8 1 1dyz 2.062000 10.115218
8 1 1dz2 2.062000 5.840024
9 1 1dx2 0.662000 0.799670
9 1 1dxy 0.662000 1.385069
9 1 1dxz 0.662000 1.385069
9 1 1dy2 0.662000 0.799670
9 1 1dyz 0.662000 1.385069
9 1 1dz2 0.662000 0.799670
10 1 1fx3 1.397000 3.123535
10 1 1fx2y 1.397000 6.984436
10 1 1fx2z 1.397000 6.984436
10 1 1fxy2 1.397000 6.984436
10 1 1fxyz 1.397000 12.097399
10 1 1fxz2 1.397000 6.984436
10 1 1fy3 1.397000 3.123535
10 1 1fy2z 1.397000 6.984436
10 1 1fyz2 1.397000 6.984436
10 1 1fz3 1.397000 3.123535
RI Auxiliary Basis Set RI-5Z
Number of orbital shell sets: 21
Number of orbital shells: 21
Number of primitive Cartesian functions: 21
Number of Cartesian basis functions: 126
Number of spherical basis functions: 91
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 23.321500 7.563581
2 1 1s 4.922970 2.355486
3 1 1s 1.775100 1.096042
4 1 1s 0.994218 0.709613
5 1 1s 0.506054 0.427620
6 1 1s 0.236911 0.242019
7 1 1px 5.974580 13.314483
7 1 1py 5.974580 13.314483
7 1 1pz 5.974580 13.314483
8 1 1px 2.052170 3.501118
8 1 1py 2.052170 3.501118
8 1 1pz 2.052170 3.501118
9 1 1px 1.248660 1.881462
9 1 1py 1.248660 1.881462
9 1 1pz 1.248660 1.881462
10 1 1px 0.805545 1.087808
10 1 1py 0.805545 1.087808
10 1 1pz 0.805545 1.087808
11 1 1px 0.347892 0.380843
11 1 1py 0.347892 0.380843
11 1 1pz 0.347892 0.380843
12 1 1dx2 3.858160 17.481346
12 1 1dxy 3.858160 30.278579
12 1 1dxz 3.858160 30.278579
12 1 1dy2 3.858160 17.481346
12 1 1dyz 3.858160 30.278579
12 1 1dz2 3.858160 17.481346
13 1 1dx2 1.710630 4.211459
13 1 1dxy 1.710630 7.294461
13 1 1dxz 1.710630 7.294461
13 1 1dy2 1.710630 4.211459
13 1 1dyz 1.710630 7.294461
13 1 1dz2 1.710630 4.211459
14 1 1dx2 0.979237 1.586584
14 1 1dxy 0.979237 2.748044
14 1 1dxz 0.979237 2.748044
14 1 1dy2 0.979237 1.586584
14 1 1dyz 0.979237 2.748044
14 1 1dz2 0.979237 1.586584
15 1 1dx2 0.625366 0.723843
15 1 1dxy 0.625366 1.253733
15 1 1dxz 0.625366 1.253733
15 1 1dy2 0.625366 0.723843
15 1 1dyz 0.625366 1.253733
15 1 1dz2 0.625366 0.723843
16 1 1fx3 3.101510 18.792914
16 1 1fx2y 3.101510 42.022232
16 1 1fx2z 3.101510 42.022232
16 1 1fxy2 3.101510 42.022232
16 1 1fxyz 3.101510 72.784641
16 1 1fxz2 3.101510 42.022232
16 1 1fy3 3.101510 18.792914
16 1 1fy2z 3.101510 42.022232
16 1 1fyz2 3.101510 42.022232
16 1 1fz3 3.101510 18.792914
17 1 1fx3 1.198110 2.210915
17 1 1fx2y 1.198110 4.943756
17 1 1fx2z 1.198110 4.943756
17 1 1fxy2 1.198110 4.943756
17 1 1fxyz 1.198110 8.562836
17 1 1fxz2 1.198110 4.943756
17 1 1fy3 1.198110 2.210915
17 1 1fy2z 1.198110 4.943756
17 1 1fyz2 1.198110 4.943756
17 1 1fz3 1.198110 2.210915
18 1 1fx3 0.572873 0.420326
18 1 1fx2y 0.572873 0.939876
18 1 1fx2z 0.572873 0.939876
18 1 1fxy2 0.572873 0.939876
18 1 1fxyz 0.572873 1.627914
18 1 1fxz2 0.572873 0.939876
18 1 1fy3 0.572873 0.420326
18 1 1fy2z 0.572873 0.939876
18 1 1fyz2 0.572873 0.939876
18 1 1fz3 0.572873 0.420326
19 1 1gx4 2.987800 22.576266
19 1 1gx3y 2.987800 59.731185
19 1 1gx3z 2.987800 59.731185
19 1 1gx2y2 2.987800 77.112629
19 1 1gx2yz 2.987800 133.562991
19 1 1gx2z2 2.987800 77.112629
19 1 1gxy3 2.987800 59.731185
19 1 1gxy2z 2.987800 133.562991
19 1 1gxyz2 2.987800 133.562991
19 1 1gxz3 2.987800 59.731185
19 1 1gy4 2.987800 22.576266
19 1 1gy3z 2.987800 59.731185
19 1 1gy2z2 2.987800 77.112629
19 1 1gyz3 2.987800 59.731185
19 1 1gz4 2.987800 22.576266
20 1 1gx4 1.231920 1.974865
20 1 1gx3y 1.231920 5.225001
20 1 1gx3z 1.231920 5.225001
20 1 1gx2y2 1.231920 6.745447
20 1 1gx2yz 1.231920 11.683456
20 1 1gx2z2 1.231920 6.745447
20 1 1gxy3 1.231920 5.225001
20 1 1gxy2z 1.231920 11.683456
20 1 1gxyz2 1.231920 11.683456
20 1 1gxz3 1.231920 5.225001
20 1 1gy4 1.231920 1.974865
20 1 1gy3z 1.231920 5.225001
20 1 1gy2z2 1.231920 6.745447
20 1 1gyz3 1.231920 5.225001
20 1 1gz4 1.231920 1.974865
21 1 1hx5 3.247390 34.106027
21 1 1hx4y 3.247390 102.318080
21 1 1hx4z 3.247390 102.318080
21 1 1hx3y2 3.247390 156.293448
21 1 1hx3yz 3.247390 270.708193
21 1 1hx3z2 3.247390 156.293448
21 1 1hx2y3 3.247390 156.293448
21 1 1hx2y2z 3.247390 349.482775
21 1 1hx2yz2 3.247390 349.482775
21 1 1hx2z3 3.247390 156.293448
21 1 1hxy4 3.247390 102.318080
21 1 1hxy3z 3.247390 270.708193
21 1 1hxy2z2 3.247390 349.482775
21 1 1hxyz3 3.247390 270.708193
21 1 1hxz4 3.247390 102.318080
21 1 1hy5 3.247390 34.106027
21 1 1hy4z 3.247390 102.318080
21 1 1hy3z2 3.247390 156.293448
21 1 1hy2z3 3.247390 156.293448
21 1 1hyz4 3.247390 102.318080
21 1 1hz5 3.247390 34.106027
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.200
Rho0 radius: 1.200
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set def2-QZVP_soft
Number of orbital shell sets: 10
Number of orbital shells: 10
Number of primitive Cartesian functions: 10
Number of Cartesian basis functions: 35
Number of spherical basis functions: 30
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 1.841246 0.914889
2 1 1s 0.598537 0.484985
3 1 1s 0.213976 0.224225
4 1 1s 0.080316 0.107526
5 1 1px 2.292000 4.019836
5 1 1py 2.292000 4.019836
5 1 1pz 2.292000 4.019836
6 1 1px 0.838000 1.142865
6 1 1py 0.838000 1.142865
6 1 1pz 0.838000 1.142865
7 1 1px 0.292000 0.305963
7 1 1py 0.292000 0.305963
7 1 1pz 0.292000 0.305963
8 1 1dx2 2.062000 5.840024
8 1 1dxy 2.062000 10.115218
8 1 1dxz 2.062000 10.115218
8 1 1dy2 2.062000 5.840024
8 1 1dyz 2.062000 10.115218
8 1 1dz2 2.062000 5.840024
9 1 1dx2 0.662000 0.799670
9 1 1dxy 0.662000 1.385069
9 1 1dxz 0.662000 1.385069
9 1 1dy2 0.662000 0.799670
9 1 1dyz 0.662000 1.385069
9 1 1dz2 0.662000 0.799670
10 1 1fx3 1.397000 3.123535
10 1 1fx2y 1.397000 6.984436
10 1 1fx2z 1.397000 6.984436
10 1 1fxy2 1.397000 6.984436
10 1 1fxyz 1.397000 12.097399
10 1 1fxz2 1.397000 6.984436
10 1 1fy3 1.397000 3.123535
10 1 1fy2z 1.397000 6.984436
10 1 1fyz2 1.397000 6.984436
10 1 1fz3 1.397000 3.123535
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: 3
- Atoms: 12
- Shell sets: 167
- Shells: 167
- Primitive Cartesian functions: 264
- Cartesian basis functions: 656
- Spherical basis functions: 535
Maximum angular momentum of- Orbital basis functions: 4
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 C 6 10.505650 3.901000 5.000200 4.00 12.0107
2 1 C 6 9.618550 4.931800 4.999900 4.00 12.0107
3 1 C 6 10.264550 6.228500 5.000200 4.00 12.0107
4 1 C 6 11.619750 6.180500 4.999900 4.00 12.0107
5 2 S 16 12.220450 4.475500 5.000000 6.00 32.0650
6 3 H 1 10.299050 2.843700 5.000300 1.00 1.0079
7 3 H 1 9.707250 7.156300 5.000300 1.00 1.0079
8 3 H 1 12.325750 6.993800 4.999800 1.00 1.0079
9 1 C 6 8.115550 4.767000 4.999900 4.00 12.0107
10 3 H 1 7.674250 5.237800 5.886700 1.00 1.0079
11 3 H 1 7.674250 5.238200 4.113300 1.00 1.0079
12 3 H 1 7.837750 3.709200 4.999700 1.00 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 800
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 5.00E-05
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 5.00E-05
max_scf 50
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -150 149 Points: 300
PW_GRID| Bounds 2 -75 74 Points: 150
PW_GRID| Bounds 3 -75 74 Points: 150
PW_GRID| Volume element (a.u.^3) 0.2000E-02 Volume (a.u.^3) 13496.6692
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 843750.0 843900 843600
PW_GRID| G-Rays 2812.5 2813 2812
PW_GRID| Real Space Points 843750.0 855000 832500
PW_GRID| Information for grid number 2
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 150.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -108 107 Points: 216
PW_GRID| Bounds 2 -54 53 Points: 108
PW_GRID| Bounds 3 -54 53 Points: 108
PW_GRID| Volume element (a.u.^3) 0.5357E-02 Volume (a.u.^3) 13496.6692
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 314928.0 315360 314712
PW_GRID| G-Rays 1458.0 1460 1457
PW_GRID| Real Space Points 314928.0 314928 314928
PW_GRID| Information for grid number 3
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 50.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -62 62 Points: 125
PW_GRID| Bounds 2 -32 31 Points: 64
PW_GRID| Bounds 3 -32 31 Points: 64
PW_GRID| Volume element (a.u.^3) 0.2636E-01 Volume (a.u.^3) 13496.6692
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 64000.0 64125 63875
PW_GRID| G-Rays 512.0 513 511
PW_GRID| Real Space Points 64000.0 65536 61440
PW_GRID| Information for grid number 4
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 16.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -36 35 Points: 72
PW_GRID| Bounds 2 -18 17 Points: 36
PW_GRID| Bounds 3 -18 17 Points: 36
PW_GRID| Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 13496.6692
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 11664.0 11808 11592
PW_GRID| G-Rays 162.0 164 161
PW_GRID| Real Space Points 11664.0 11664 11664
PW_GRID| Information for grid number 5
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -22 22 Points: 45
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 0.5207 Volume (a.u.^3) 13496.6692
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 3240.0 3375 3150
PW_GRID| G-Rays 72.0 75 70
PW_GRID| Real Space Points 3240.0 3456 2880
POISSON| Solver Martyna-Tuckerman (MT)
POISSON| MT| Alpha 7.000
POISSON| MT| Relative cutoff 2.0
POISSON| Periodicity NONE
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -108 107 Points: 216
RS_GRID| Bounds 2 -54 53 Points: 108
RS_GRID| Bounds 3 -54 53 Points: 108
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 22
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 71.0 71 71
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -62 62 Points: 125
RS_GRID| Bounds 2 -32 31 Points: 64
RS_GRID| Bounds 3 -32 31 Points: 64
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -36 35 Points: 72
RS_GRID| Bounds 2 -18 17 Points: 36
RS_GRID| Bounds 3 -18 17 Points: 36
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -22 22 Points: 45
RS_GRID| Bounds 2 -12 11 Points: 24
RS_GRID| Bounds 3 -12 11 Points: 24
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RI-RPA| using GPW style
Number of electrons: 32
Number of occupied orbitals: 16
Number of molecular orbitals: 16
Number of orbital functions: 535
Number of independent orbital functions: 535
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: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.901657E-01 -5.262843507872
2 0.609850E-01 -5.268731762624
3 0.367368E-03 -5.274521233738
4 0.141283E-03 -5.274521377355
5 0.506159E-06 -5.274521404402
Energy components [Hartree] Total Energy :: -5.274521404402
Band Energy :: -1.320827605191
Kinetic Energy :: 3.363258037771
Potential Energy :: -8.637779442174
Virial (-V/T) :: 2.568277350464
Core Energy :: -8.276104178735
XC Energy :: -1.372854088884
Coulomb Energy :: 4.374436863217
Total Pseudopotential Energy :: -11.673752994546
Local Pseudopotential Energy :: -12.321257699973
Nonlocal Pseudopotential Energy :: 0.647504705427
Confinement :: 0.343907780394
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.487831 -13.274552
1 1 2.000 -0.172583 -4.696222
Total Electron Density at R=0: 0.000037
Guess for atomic kind: S
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 6.00
Total number of electrons 16.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.409221E-01 -9.949860902337
2 0.228804E-01 -9.950241369263
3 0.116097E-02 -9.950521320132
4 0.670741E-05 -9.950521923653
5 0.537543E-07 -9.950521923681
Energy components [Hartree] Total Energy :: -9.950521923681
Band Energy :: -2.175721007423
Kinetic Energy :: 3.744930843551
Potential Energy :: -13.695452767232
Virial (-V/T) :: 3.657064266171
Core Energy :: -16.308171690526
XC Energy :: -2.042553060083
Coulomb Energy :: 8.400202826929
Total Pseudopotential Energy :: -20.111818547162
Local Pseudopotential Energy :: -22.257097257825
Nonlocal Pseudopotential Energy :: 2.145278710663
Confinement :: 0.587160130846
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.614095 -16.710386
1 1 4.000 -0.236883 -6.445902
Total Electron Density at R=0: 0.000004
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.488658E-02 -0.424219694300
2 0.444514E-03 -0.424245846800
3 0.438904E-04 -0.424246202300
4 0.155664E-06 -0.424246205741
Energy components [Hartree] Total Energy :: -0.424246205741
Band Energy :: -0.199904670813
Kinetic Energy :: 0.457394901488
Potential Energy :: -0.881641107229
Virial (-V/T) :: 1.927527185721
Core Energy :: -0.479051293009
XC Energy :: -0.243418956050
Coulomb Energy :: 0.298224043318
Total Pseudopotential Energy :: -0.955788928400
Local Pseudopotential Energy :: -0.955788928400
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.193427339033
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.199905 -5.439683
Total Electron Density at R=0: 0.273971
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
32 32.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 3.1 0.03597828 -36.2073426300 -3.62E+01
2 OT LS 0.27E+00 2.2 -37.4014562496
3 OT CG 0.27E+00 3.2 0.02178576 -37.7271861530 -1.52E+00
4 OT LS 0.41E+00 2.3 -38.5034890953
5 OT CG 0.41E+00 3.2 0.01669004 -38.5789080039 -8.52E-01
6 OT LS 0.26E+00 2.3 -38.7687282832
7 OT CG 0.26E+00 3.2 0.01160028 -38.8599403964 -2.81E-01
8 OT LS 0.35E+00 2.2 -39.0492942944
9 OT CG 0.35E+00 3.2 0.00811350 -39.0621019873 -2.02E-01
10 OT LS 0.33E+00 2.2 -39.1562048472
11 OT CG 0.33E+00 3.2 0.00566533 -39.1566384257 -9.45E-02
12 OT LS 0.34E+00 2.2 -39.2022798584
13 OT CG 0.34E+00 3.2 0.00438107 -39.2022832696 -4.56E-02
14 OT LS 0.32E+00 2.2 -39.2282489190
15 OT CG 0.32E+00 3.2 0.00261287 -39.2283113719 -2.60E-02
16 OT LS 0.35E+00 2.3 -39.2384511389
17 OT CG 0.35E+00 3.2 0.00169944 -39.2385247152 -1.02E-02
18 OT LS 0.33E+00 2.2 -39.2426057403
19 OT CG 0.33E+00 3.2 0.00120585 -39.2426171567 -4.09E-03
20 OT LS 0.34E+00 2.2 -39.2447466619
21 OT CG 0.34E+00 3.2 0.00080803 -39.2447490777 -2.13E-03
22 OT LS 0.31E+00 2.2 -39.2456214373
23 OT CG 0.31E+00 3.2 0.00054173 -39.2456284650 -8.79E-04
24 OT LS 0.31E+00 2.2 -39.2460193294
25 OT CG 0.31E+00 3.2 0.00037179 -39.2460193751 -3.91E-04
26 OT LS 0.35E+00 2.3 -39.2462225316
27 OT CG 0.35E+00 3.2 0.00025515 -39.2462247427 -2.05E-04
28 OT LS 0.35E+00 2.2 -39.2463209231
29 OT CG 0.35E+00 3.2 0.00018423 -39.2463209265 -9.62E-05
30 OT LS 0.35E+00 2.2 -39.2463716272
31 OT CG 0.35E+00 3.2 0.00013414 -39.2463716333 -5.07E-05
32 OT LS 0.34E+00 2.3 -39.2463979553
33 OT CG 0.34E+00 3.2 0.00009715 -39.2463979660 -2.63E-05
34 OT LS 0.35E+00 2.3 -39.2464120929
35 OT CG 0.35E+00 3.2 0.00007310 -39.2464121007 -1.41E-05
36 OT LS 0.36E+00 2.2 -39.2464203548
37 OT CG 0.36E+00 3.2 0.00005561 -39.2464203619 -8.26E-06
38 OT LS 0.37E+00 2.2 -39.2464252366
39 OT CG 0.37E+00 3.2 0.00004264 -39.2464252386 -4.88E-06
*** SCF run converged in 39 steps ***
Electronic density on regular grids: -31.9260163192 0.0739836808
Core density on regular grids: 32.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -100.9940463959 -100.9200625029
Total Rho_soft + Rho1_hard - Rho1_soft -32.0000002121
Total charge density (r-space): -0.0000002121
Total Rho_soft + Rho0_soft (g-space): -0.0000003204
Overlap energy of the core charge distribution: 0.00000318511220
Self energy of the core charge distribution: -99.31743696766053
Core Hamiltonian energy: 27.82127648509901
Hartree energy: 94.54716949839681
Exchange-correlation energy: -9.85336570574176
GAPW| Exc from hard and soft atomic rho1: -0.04207568892723
GAPW| local Eh = 1 center integrals: -52.40199604483642
Total energy: -39.24642523855792
outer SCF iter = 1 RMS gradient = 0.43E-04 energy = -39.2464252386
outer SCF loop converged in 1 iterations or 39 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 C 1 4.484818 -0.484818
2 C 1 3.895339 0.104661
3 C 1 4.219400 -0.219400
4 C 1 4.471106 -0.471106
5 S 2 5.700135 0.299865
6 H 3 0.752404 0.247596
7 H 3 0.754828 0.245172
8 H 3 0.741455 0.258545
9 C 1 4.581407 -0.581407
10 H 3 0.777489 0.222511
11 H 3 0.777540 0.222460
12 H 3 0.844079 0.155921
# Total charge 32.000000 -0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 C 1 4.000 4.338 -0.338
2 C 1 4.000 3.995 0.005
3 C 1 4.000 4.465 -0.465
4 C 1 4.000 4.312 -0.312
5 S 2 6.000 6.355 -0.355
6 H 3 1.000 0.519 0.481
7 H 3 1.000 0.526 0.474
8 H 3 1.000 0.520 0.480
9 C 1 4.000 5.306 -1.306
10 H 3 1.000 0.533 0.467
11 H 3 1.000 0.533 0.467
12 H 3 1.000 0.535 0.465
Total Charge 0.062
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.72624748 -0.62632953 -0.58834026 -0.53778991
-0.44634670 -0.41265766 -0.37212165 -0.31632837
-0.31056044 -0.28876242 -0.26561174 -0.26149625
-0.25061061 -0.23154731 -0.16095893 -0.15097133
Fermi Energy [eV] : -4.108139
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 139 iterations
0.00619758
HOMO - LUMO gap [eV] : 4.276784
RI-RPA section
--------------
Used number of processes per group: 1
Maximum allowed memory usage per MPI processes: 1024.00 MiB
GPW_INFO| Density cutoff [a.u.]: 150.0
GPW_INFO| Relative density cutoff [a.u.]: 25.0
RI_INFO| Cholesky decomposition group size: 1
RI_INFO| Number of groups for auxiliary basis functions 8
RI_INFO| Occupied basis set size: 16
RI_INFO| Virtual basis set size: 519
RI_INFO| Auxiliary basis set size: 1741
RI_INFO| Total memory for (ia|K) integrals: 110.30 MiB
RI_INFO| Total memory for G0W0-(nm|K) integrals: 142.13 MiB
RI_INFO| Minimum required memory per MPI process: 27.62 MiB
RI_INFO| Available memory per MPI process: 746.00 MiB
RI_INFO| Group size for frequency integration: 1
INTEG_INFO| Clenshaw-Curtius quadrature
INTEG_INFO| Number of integration points: 40
INTEG_INFO| Number of integration points per RPA group: 5
MATRIX_INFO| Number row processes: 1
MATRIX_INFO| Number column processes: 1
MATRIX_INFO| Row block size: 4152
MATRIX_INFO| Column block size: 870
INTEG_INFO| Scaling parameter: 0.20000
PERFORMANCE| PDGEMM flop rate (Gflops / MPI rank): 7.71
GW quasiparticle energies
-------------------------
The GW quasiparticle energies are calculated according to:
E_GW = E_SCF + Z * ( Sigc(E_SCF) + Sigx - vxc )
The energy unit of the following table is eV. Sigc_fit is a very conservative
estimate of the statistical error of the fitting.
MO E_SCF Sigc Sigc_fit Sigx-vxc Z E_GW
7 ( occ ) -10.126 2.506 0.235 -8.799 0.752 -14.859
8 ( occ ) -8.608 1.965 0.573 -7.928 0.736 -12.998
9 ( occ ) -8.451 1.412 0.093 -8.196 0.792 -13.825
10 ( occ ) -7.858 1.247 0.042 -8.164 0.802 -13.404
11 ( occ ) -7.228 1.357 0.386 -7.430 0.771 -11.908
12 ( occ ) -7.116 1.852 0.082 -7.210 0.754 -11.154
13 ( occ ) -6.819 0.893 0.070 -7.799 0.819 -12.475
14 ( occ ) -6.301 1.200 0.281 -7.018 0.783 -10.857
15 ( occ ) -4.380 1.021 0.084 -5.569 0.771 -7.888
16 ( occ ) -4.108 0.925 0.234 -5.506 0.766 -7.616
17 ( vir ) 0.169 -4.412 0.544 1.897 0.783 -1.802
18 ( vir ) 0.417 -1.630 0.079 2.261 0.907 0.990
19 ( vir ) 0.865 -1.571 0.089 2.269 0.910 1.501
20 ( vir ) 1.394 -1.317 0.045 2.221 0.927 2.231
21 ( vir ) 1.416 -2.927 0.227 2.398 0.852 0.966
22 ( vir ) 1.760 -1.360 0.055 2.221 0.924 2.555
23 ( vir ) 1.839 -1.404 0.059 2.204 0.922 2.576
24 ( vir ) 2.310 -1.191 0.039 2.231 0.936 3.283
25 ( vir ) 2.427 -1.505 0.077 2.304 0.920 3.161
26 ( vir ) 2.810 -2.359 0.134 2.368 0.876 2.818
GW HOMO-LUMO gap (eV) 5.81
Total RI-RPA Time= 148.663696
RI-RPA energy = -1.72257932831363
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.074454744071069
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 16 x 1 x 16 2048 0.0% 100.0% 0.0%
flops 16 x 1 x 117 14976 0.0% 100.0% 0.0%
flops 16 x 1 x 130 16640 0.0% 100.0% 0.0%
flops 261 x 1 x 16 33408 0.0% 100.0% 0.0%
flops 274 x 1 x 16 35072 0.0% 100.0% 0.0%
flops 16 x 1 x 144 36864 0.0% 100.0% 0.0%
flops 17 x 1 x 17 40460 0.0% 100.0% 0.0%
flops 1 x 1 x 117 63414 0.0% 100.0% 0.0%
flops 1 x 1 x 130 70460 0.0% 100.0% 0.0%
flops 1 x 1 x 144 156096 0.0% 100.0% 0.0%
flops 12 x 9 x 9 157464 0.0% 100.0% 0.0%
flops 17 x 17 x 117 270504 0.0% 100.0% 0.0%
flops 17 x 1 x 117 278460 0.0% 100.0% 0.0%
flops 12 x 9 x 10 291600 0.0% 100.0% 0.0%
flops 12 x 10 x 9 291600 0.0% 100.0% 0.0%
flops 17 x 17 x 130 300560 0.0% 100.0% 0.0%
flops 17 x 1 x 130 309400 0.0% 100.0% 0.0%
flops 12 x 10 x 10 540000 0.0% 100.0% 0.0%
flops 70 x 57 x 70 558600 0.0% 100.0% 0.0%
flops 261 x 1 x 17 621180 0.0% 100.0% 0.0%
flops 274 x 1 x 17 652120 0.0% 100.0% 0.0%
flops 17 x 17 x 144 665856 0.0% 100.0% 0.0%
flops 17 x 1 x 144 685440 0.0% 100.0% 0.0%
flops 30 x 57 x 70 1436400 0.0% 100.0% 0.0%
flops 70 x 57 x 30 1436400 0.0% 100.0% 0.0%
flops 57 x 57 x 70 2274300 0.0% 100.0% 0.0%
flops 70 x 57 x 57 2274300 0.0% 100.0% 0.0%
flops 70 x 1 x 70 2773400 0.0% 100.0% 0.0%
flops 30 x 57 x 30 3693600 0.0% 100.0% 0.0%
flops 261 x 17 x 117 4153032 0.0% 100.0% 0.0%
flops 261 x 1 x 117 4275180 0.0% 100.0% 0.0%
flops 274 x 17 x 117 4359888 0.0% 100.0% 0.0%
flops 274 x 1 x 117 4488120 0.0% 100.0% 0.0%
flops 261 x 17 x 130 4614480 0.0% 100.0% 0.0%
flops 261 x 1 x 130 4750200 0.0% 100.0% 0.0%
flops 274 x 17 x 130 4844320 0.0% 100.0% 0.0%
flops 274 x 1 x 130 4986800 0.0% 100.0% 0.0%
flops 70 x 30 x 16 5376000 0.0% 100.0% 0.0%
flops 57 x 57 x 30 5848200 0.0% 100.0% 0.0%
flops 30 x 57 x 57 5848200 0.0% 100.0% 0.0%
flops 16 x 16 x 117 6110208 0.0% 100.0% 0.0%
flops 70 x 70 x 16 6272000 0.0% 100.0% 0.0%
flops 16 x 16 x 130 6789120 0.0% 100.0% 0.0%
flops 70 x 1 x 30 7131600 0.0% 100.0% 0.0%
flops 30 x 1 x 70 7131600 0.0% 100.0% 0.0%
flops 261 x 117 x 117 7145658 0.0% 100.0% 0.0%
flops 274 x 117 x 117 7501572 0.0% 100.0% 0.0%
flops 261 x 117 x 130 7939620 0.0% 100.0% 0.0%
flops 261 x 130 x 117 7939620 0.0% 100.0% 0.0%
flops 274 x 130 x 117 8335080 0.0% 100.0% 0.0%
flops 274 x 117 x 130 8335080 0.0% 100.0% 0.0%
flops 261 x 130 x 130 8821800 0.0% 100.0% 0.0%
flops 57 x 57 x 57 9259650 0.0% 100.0% 0.0%
flops 274 x 130 x 130 9261200 0.0% 100.0% 0.0%
flops 12 x 9 x 16 9704448 0.0% 100.0% 0.0%
flops 12 x 16 x 9 9704448 0.0% 100.0% 0.0%
flops 57 x 70 x 16 10214400 0.0% 100.0% 0.0%
flops 261 x 17 x 144 10222848 0.0% 100.0% 0.0%
flops 261 x 1 x 144 10523520 0.0% 100.0% 0.0%
flops 274 x 17 x 144 10732032 0.0% 100.0% 0.0%
flops 30 x 70 x 16 10752000 0.0% 100.0% 0.0%
flops 274 x 1 x 144 11047680 0.0% 100.0% 0.0%
flops 70 x 1 x 57 11291700 0.0% 100.0% 0.0%
flops 57 x 1 x 70 11291700 0.0% 100.0% 0.0%
flops 16 x 16 x 144 15040512 0.0% 100.0% 0.0%
flops 70 x 57 x 16 15321600 0.0% 100.0% 0.0%
flops 261 x 117 x 144 17589312 0.0% 100.0% 0.0%
flops 261 x 144 x 117 17589312 0.0% 100.0% 0.0%
flops 12 x 16 x 10 17971200 0.0% 100.0% 0.0%
flops 12 x 10 x 16 17971200 0.0% 100.0% 0.0%
flops 261 x 16 x 16 18307584 0.0% 100.0% 0.0%
flops 30 x 1 x 30 18338400 0.0% 100.0% 0.0%
flops 274 x 117 x 144 18465408 0.0% 100.0% 0.0%
flops 274 x 144 x 117 18465408 0.0% 100.0% 0.0%
flops 274 x 16 x 16 19219456 0.0% 100.0% 0.0%
flops 261 x 144 x 130 19543680 0.0% 100.0% 0.0%
flops 261 x 130 x 144 19543680 0.0% 100.0% 0.0%
flops 274 x 130 x 144 20517120 0.0% 100.0% 0.0%
flops 274 x 144 x 130 20517120 0.0% 100.0% 0.0%
flops 261 x 16 x 117 20520864 0.0% 100.0% 0.0%
flops 274 x 16 x 117 21542976 0.0% 100.0% 0.0%
flops 261 x 16 x 130 22800960 0.0% 100.0% 0.0%
flops 274 x 16 x 130 23936640 0.0% 100.0% 0.0%
flops 30 x 30 x 16 24192000 0.0% 100.0% 0.0%
flops 16 x 7 x 70 27298880 0.0% 100.0% 0.0%
flops 16 x 9 x 9 27550368 0.0% 100.0% 0.0%
flops 57 x 1 x 30 29035800 0.0% 100.0% 0.0%
flops 30 x 1 x 57 29035800 0.0% 100.0% 0.0%
flops 1 x 1 x 1 29854720 0.0% 100.0% 0.0%
flops 57 x 30 x 16 32832000 0.0% 100.0% 0.0%
flops 30 x 57 x 16 32832000 0.0% 100.0% 0.0%
flops 261 x 144 x 144 43296768 0.0% 100.0% 0.0%
flops 274 x 144 x 144 45453312 0.0% 100.0% 0.0%
flops 57 x 1 x 57 45973350 0.0% 100.0% 0.0%
flops 261 x 16 x 144 50512896 0.0% 100.0% 0.0%
flops 16 x 9 x 10 51019200 0.0% 100.0% 0.0%
flops 16 x 10 x 9 51019200 0.0% 100.0% 0.0%
flops 274 x 16 x 144 53028864 0.0% 100.0% 0.0%
flops 57 x 57 x 16 62380800 0.0% 100.0% 0.0%
flops 16 x 7 x 30 70197120 0.0% 100.0% 0.0%
flops 16 x 10 x 10 94480000 0.0% 100.0% 0.0%
flops 16 x 7 x 57 111145440 0.0% 100.0% 0.0%
flops 20 x 23 x 70 112120400 0.0% 100.0% 0.0%
flops 70 x 16 x 70 283808000 0.0% 100.0% 0.0%
flops 20 x 23 x 30 288309600 0.0% 100.0% 0.0%
flops 70 x 20 x 70 341236000 0.0% 100.0% 0.0%
flops 20 x 23 x 57 456490200 0.0% 100.0% 0.0%
flops 12 x 16 x 16 598081536 0.0% 100.0% 0.0%
flops 70 x 16 x 30 729792000 0.0% 100.0% 0.0%
flops 30 x 16 x 70 729792000 0.0% 100.0% 0.0%
flops 70 x 20 x 30 877464000 0.0% 100.0% 0.0%
flops 30 x 20 x 70 877464000 0.0% 100.0% 0.0%
flops 70 x 16 x 57 1155504000 0.0% 100.0% 0.0%
flops 57 x 16 x 70 1155504000 0.0% 100.0% 0.0%
flops 70 x 20 x 57 1389318000 0.0% 100.0% 0.0%
flops 57 x 20 x 70 1389318000 0.0% 100.0% 0.0%
flops 16 x 9 x 16 1697918976 0.0% 100.0% 0.0%
flops 16 x 16 x 9 1697918976 0.0% 100.0% 0.0%
flops 30 x 16 x 30 1876608000 0.0% 100.0% 0.0%
flops 16 x 32 x 70 1996718080 0.0% 100.0% 0.0%
flops 30 x 20 x 30 2256336000 0.0% 100.0% 0.0%
flops 20 x 32 x 70 2495897600 0.0% 100.0% 0.0%
flops 57 x 16 x 30 2971296000 0.0% 100.0% 0.0%
flops 30 x 16 x 57 2971296000 0.0% 100.0% 0.0%
flops 16 x 10 x 16 3144294400 0.0% 100.0% 0.0%
flops 16 x 16 x 10 3144294400 0.0% 100.0% 0.0%
flops 57 x 20 x 30 3572532000 0.0% 100.0% 0.0%
flops 30 x 20 x 57 3572532000 0.0% 100.0% 0.0%
flops 57 x 16 x 57 4704552000 0.0% 100.0% 0.0%
flops 16 x 32 x 30 5134417920 0.0% 100.0% 0.0%
flops 57 x 20 x 57 5656509000 0.0% 100.0% 0.0%
flops 20 x 32 x 30 6418022400 0.0% 100.0% 0.0%
flops 16 x 32 x 57 8129495040 0.0% 100.0% 0.0%
flops 20 x 32 x 57 10161868800 0.0% 100.0% 0.0%
flops 16 x 16 x 16 104643854336 0.0% 100.0% 0.0%
flops inhomo. stacks 448578 100.0% 0.0% 0.0%
flops total 188.192337E+09 0.0% 100.0% 0.0%
flops max/rank 25.798432E+09 0.0% 100.0% 0.0%
matmuls inhomo. stacks 1495 100.0% 0.0% 0.0%
matmuls total 31125207 0.0% 100.0% 0.0%
number of processed stacks 103239 1.4% 98.6% 0.0%
average stack size 1.0 305.9 0.0
marketing flops 188.043870E+09
-------------------------------------------------------------------------------
# multiplications 3399
max memory usage/rank 940.888064E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 100952
MPI messages size (bytes):
total size 3.372944E+09
min size 0.000000E+00
max size 14.543360E+06
average size 33.411359E+03
MPI breakdown and total messages size (bytes):
size <= 128 75599 25488
128 < size <= 8192 9899 14380616
8192 < size <= 32768 3128 54599504
32768 < size <= 131072 1521 53526992
131072 < size <= 4194304 10789 3086297528
4194304 < size <= 16777216 16 164155408
16777216 < size 0 0
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 711
MP_Bcast 164 11.
MP_Allreduce 16293 9.
MP_Alltoall 16624 16936.
MP_Wait 121984
MP_comm_split 28
MP_ISend 40670 17297.
MP_IRecv 39688 16559.
MP_Memory 149318
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 720
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 190422 cutoff [a.u.] 150.00
count for grid 2: 34760 cutoff [a.u.] 50.00
count for grid 3: 15308 cutoff [a.u.] 16.67
count for grid 4: 2751 cutoff [a.u.] 5.56
total gridlevel count : 243241
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 5
MP_Bcast 3102 277781.
MP_Allreduce 6565 124889.
MP_Sync 118
MP_Alltoall 628 12353045.
MP_SendRecv 14 142437.
MP_ISendRecv 1323 215083.
MP_Wait 2055
MP_comm_split 120
MP_ISend 435 2208384.
MP_IRecv 435 2208384.
MP_Recv 6 17120.
MP_Write_All 2 537516.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- R E F E R E N C E S -
- -
-------------------------------------------------------------------------------
CP2K version 7.0 (Development Version), the CP2K developers group (2018).
CP2K is freely available from https://www.cp2k.org/ .
Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost.
Electronic Structure Calculations on Graphics Processing Units, John Wiley & Sons, Ltd, 173-190 (2016).
GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory.
https://dx.doi.org/10.1002/9781118670712.ch8
Del Ben, M; Schuett, O; Wentz, T; Messmer, P; Hutter, J;
VandeVondele, J.
COMPUTER PHYSICS COMMUNICATIONS, 187, 120-129 (2015).
Enabling simulation at the fifth rung of DFT: Large scale RPA
calculations with excellent time to solution.
https://dx.doi.org/10.1016/j.cpc.2014.10.021
Borstnik, U; VandeVondele, J; Weber, V; Hutter, J.
PARALLEL COMPUTING, 40 (5-6), 47-58 (2014).
Sparse matrix multiplication: The distributed block-compressed sparse
row library.
https://dx.doi.org/10.1016/j.parco.2014.03.012
Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014).
CP2K: atomistic simulations of condensed matter systems.
https://dx.doi.org/10.1002/wcms.1159
Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T;
Heinecke, A; Bungartz, H; Lederer, H.
Journal of Physics: Condensed Matter, 26 (21), (2014).
The ELPA library: scalable parallel eigenvalue solutions for electronic structure
theory and computational science.
https://dx.doi.org/10.1088/0953-8984/26/21/213201
Del Ben, M; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 9 (6), 2654-2671 (2013).
Electron Correlation in the Condensed Phase from a Resolution of
Identity Approach Based on the Gaussian and Plane Waves Scheme.
https://dx.doi.org/10.1021/ct4002202
Del Ben, M; Hutter, J; VandeVondele, J.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 8 (11), 4177-4188 (2012).
Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase:
An Efficient and Massively Parallel Gaussian and Plane Waves Approach.
https://dx.doi.org/10.1021/ct300531w
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://dx.doi.org/10.1007/s00214-005-0655-y
Frigo, M; Johnson, SG.
PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005).
The design and implementation of FFTW3.
https://dx.doi.org/10.1109/JPROC.2004.840301
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003).
An efficient orbital transformation method for electronic structure
calculations.
https://dx.doi.org/10.1063/1.1543154
Lippert, G; Hutter, J; Parrinello, M.
THEORETICAL CHEMISTRY ACCOUNTS, 103 (2), 124-140 (1999).
The Gaussian and augmented-plane-wave density functional method for ab
initio molecular dynamics simulations.
https://dx.doi.org/10.1007/s002140050523
Krack, M; Parrinello, M.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2 (10), 2105-2112 (2000).
All-electron ab-initio molecular dynamics.
https://dx.doi.org/10.1039/b001167n
Martyna, GJ; Tuckerman, ME.
JOURNAL OF CHEMICAL PHYSICS, 110 (6), 2810-2821 (1999).
A reciprocal space based method for treating long range interactions in
ab initio and force-field-based calculations in clusters.
https://dx.doi.org/10.1063/1.477923
Hartwigsen, C; Goedecker, S; Hutter, J.
PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998).
Relativistic separable dual-space Gaussian pseudopotentials from H to Rn.
https://dx.doi.org/10.1103/PhysRevB.58.3641
Perdew, JP; Burke, K; Ernzerhof, M.
PHYSICAL REVIEW LETTERS, 77 (18), 3865-3868 (1996).
Generalized gradient approximation made simple.
https://dx.doi.org/10.1103/PhysRevLett.77.3865
Goedecker, S; Teter, M; Hutter, J.
PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996).
Separable dual-space Gaussian pseudopotentials.
https://dx.doi.org/10.1103/PhysRevB.54.1703
-------------------------------------------------------------------------------
- -
- T I M I N G -
- -
-------------------------------------------------------------------------------
SUBROUTINE CALLS ASD SELF TIME TOTAL TIME
MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM
CP2K 1 1.0 0.095 0.106 263.483 263.502
qs_energies 1 2.0 0.001 0.001 261.929 261.948
mp2_main 1 3.0 0.009 0.010 149.972 149.984
mp2_gpw_main 1 4.0 0.043 0.085 148.685 148.695
scf_env_do_scf 1 3.0 0.000 0.001 107.285 107.293
scf_env_do_scf_inner_loop 39 4.0 0.003 0.015 104.158 104.166
qs_ks_build_kohn_sham_matrix 40 7.0 0.010 0.010 91.872 91.895
qs_ks_update_qs_env 40 5.0 0.000 0.000 90.751 90.773
rebuild_ks_matrix 39 6.0 0.000 0.000 90.728 90.750
mp2_ri_gpw_compute_in 1 5.0 0.062 0.086 79.172 79.219
mp2_ri_gpw_compute_in_loop 1 6.0 0.035 0.084 77.733 77.821
rpa_ri_compute_en 1 5.0 0.002 0.003 69.282 69.289
rpa_num_int 1 6.0 0.009 0.023 66.449 66.455
cp_gemm 20 8.0 0.000 0.001 53.956 55.973
cp_gemm_fm_gemm 20 9.0 0.000 0.000 53.955 55.972
cp_fm_gemm 20 10.0 53.955 55.972 53.955 55.972
mp2_eri_3c_integrate 1 7.0 1.191 1.401 47.036 54.324
integrate_set_3c 839940 8.0 40.068 46.645 45.845 53.317
pw_transfer 676 9.4 0.071 0.074 44.980 51.763
fft_wrap_pw1pw2 554 10.5 0.011 0.012 44.011 50.779
qs_vxc_create 40 8.0 0.001 0.001 49.397 49.401
fft_wrap_pw1pw2_150 364 11.7 4.228 4.409 42.382 49.186
xc_rho_set_and_dset_create 39 10.0 0.324 0.340 32.453 40.330
fft3d_ps 554 12.5 16.973 17.119 32.416 39.343
rpa_num_int_RPA_matrix_operati 5 7.0 0.000 0.000 36.558 37.466
calc_mat_Q 5 8.0 0.000 0.000 33.978 34.605
contract_S_to_Q 5 9.0 0.001 0.001 33.081 33.742
xc_vxc_pw_create 20 9.0 0.127 0.183 29.838 29.840
GW_matrix_operations 5 7.0 0.009 0.010 26.533 28.308
calc_vec_W_gw 5 8.0 1.935 2.101 23.192 24.908
xc_functional_eval 546 10.2 0.001 0.002 16.261 24.269
dbcsr_multiply_generic 3399 8.2 0.467 0.482 22.738 23.470
xc_exc_calc 19 9.0 0.024 0.025 19.558 19.560
prepare_gapw_den 40 8.0 0.003 0.004 19.307 19.447
xpbe_hole_t_c_lr_lda_eval 273 11.2 12.856 19.387 12.856 19.387
mp_sum_d 2621 8.6 9.581 18.347 9.581 18.347
contract_B_L 2 7.0 0.036 0.089 11.966 17.065
qs_rho_update_rho 40 5.0 0.000 0.000 16.428 16.430
calculate_rho_elec 40 6.0 2.038 2.233 15.791 15.794
yz_to_x 290 12.8 2.788 2.848 8.379 15.162
mp_alltoall_z22v 554 14.5 7.766 14.759 7.766 14.759
ao_to_mo_and_store_B_mult_gw_a 218 7.0 0.020 0.030 14.609 14.712
multiply_cannon 3399 9.2 0.268 0.334 13.764 13.947
density_rs2pw 40 7.0 0.005 0.005 12.999 13.228
multiply_cannon_multrec 10970 10.3 11.193 11.532 11.243 11.579
mp_cart_create 716 10.5 5.343 10.464 5.343 10.464
dbcsr_t_pgrid_create 22 9.8 0.000 0.001 4.984 10.052
rs_pw_transfer 334 9.0 0.012 0.014 9.138 9.349
make_m2s 6798 9.2 0.070 0.086 7.784 8.429
calculate_rho0_atom 120 8.9 7.799 8.223 7.799 8.223
make_images 6798 10.2 0.140 0.157 7.556 8.189
put_rho0_on_grid 40 8.9 0.113 0.150 7.271 7.410
x_to_yz 264 14.1 4.863 5.009 7.038 7.155
integrate_vhg0_rspace 40 8.0 1.278 1.528 6.997 7.019
abc_contract 839940 9.0 5.777 6.672 5.777 6.672
sum_up_and_integrate 21 7.9 0.091 0.095 5.622 5.632
integrate_v_rspace 21 8.9 0.907 0.986 5.531 5.540
calculate_rho_atom 120 8.9 3.021 5.372 3.021 5.373
-------------------------------------------------------------------------------
The number of warnings for this run is : 0
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2019-12-30 16:25:30.910
***** ** *** *** ** PROGRAM RAN ON physchem-System-Product-Name
** **** ****** PROGRAM RAN BY physchem
***** ** ** ** ** PROGRAM PROCESS ID 28036
**** ** ******* ** PROGRAM STOPPED IN /home/physchem/Desktop/H_L
-------------- next part --------------
DBCSR| CPU Multiplication driver XSMM
DBCSR| Multrec recursion limit 512
DBCSR| Multiplication stack size 1000
DBCSR| Maximum elements for images UNLIMITED
DBCSR| Multiplicative factor virtual images 1
DBCSR| Use multiplication densification T
DBCSR| Multiplication size stacks 3
DBCSR| Number of 3D layers SINGLE
DBCSR| Use MPI memory allocation T
DBCSR| Use RMA algorithm F
DBCSR| Use Communication thread T
DBCSR| Communication thread load 87
**** **** ****** ** PROGRAM STARTED AT 2019-12-30 16:26:49.892
***** ** *** *** ** PROGRAM STARTED ON physchem-System-Product-Name
** **** ****** PROGRAM STARTED BY physchem
***** ** ** ** ** PROGRAM PROCESS ID 28184
**** ** ******* ** PROGRAM STARTED IN /home/physchem/Desktop/H_L
CP2K| version string: CP2K version 7.0 (Development Version)
CP2K| source code revision number: git:c67de69
CP2K| cp2kflags: libint fftw3 libxc elpa parallel mpi3 scalapack xsmm spglib
CP2K| is freely available from https://www.cp2k.org/
CP2K| Program compiled at سهشنبه ۰۸ اكتبر ۱۹، ساعت
CP2K| Program compiled on physchem-System-Product-Name
CP2K| Program compiled for local
CP2K| Data directory path /home/physchem/cp2k/data
CP2K| Input file name HOMO_HUMO-GW.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /home/physchem/cp2k/data/BASIS_def2_QZVP
GLOBAL| Potential file name /home/physchem/cp2k/data/GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name 2s-1met.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name ALL_ELEC
GLOBAL| Preferred FFT library FFTW3
GLOBAL| Preferred diagonalization lib. ELPA
GLOBAL| Run type ENERGY
GLOBAL| All-to-all communication in single precision F
GLOBAL| FFTs using library dependent lengths F
GLOBAL| Global print level MEDIUM
GLOBAL| MPI I/O enabled T
GLOBAL| Total number of message passing processes 8
GLOBAL| Number of threads for this process 1
GLOBAL| This output is from process 0
GLOBAL| CPU model name Intel(R) Core(TM) i7-6700K CPU @ 4.00GHz
GLOBAL| CPUID 1002
MEMORY| system memory details [Kb]
MEMORY| rank 0 min max average
MEMORY| MemTotal 8046860 8046860 8046860 8046860
MEMORY| MemFree 6210676 6210676 6210676 6210676
MEMORY| Buffers 17696 17696 17696 17696
MEMORY| Cached 415572 415572 415572 415572
MEMORY| Slab 86332 86332 86332 86332
MEMORY| SReclaimable 37228 37228 37228 37228
MEMORY| MemLikelyFree 6681172 6681172 6681172 6681172
*** 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]: 5625.000
CELL_TOP| Vector a [angstrom 25.000 0.000 0.000 |a| = 25.000
CELL_TOP| Vector b [angstrom 0.000 15.000 0.000 |b| = 15.000
CELL_TOP| Vector c [angstrom 0.000 0.000 15.000 |c| = 15.000
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
CELL| Volume [angstrom^3]: 5625.000
CELL| Vector a [angstrom]: 25.000 0.000 0.000 |a| = 25.000
CELL| Vector b [angstrom]: 0.000 15.000 0.000 |b| = 15.000
CELL| Vector c [angstrom]: 0.000 0.000 15.000 |c| = 15.000
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]: 5625.000
CELL_REF| Vector a [angstrom 25.000 0.000 0.000 |a| = 25.000
CELL_REF| Vector b [angstrom 0.000 15.000 0.000 |b| = 15.000
CELL_REF| Vector c [angstrom 0.000 0.000 15.000 |c| = 15.000
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 - 2019) **
** **
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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)sx=0.750sc=1.000{spin unpolarized}
FUNCTIONAL| PBE_HOLE_T_C_LR:
FUNCTIONAL| {LDA version}
QS| Method: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 150.0
QS| Multi grid cutoff [a.u.]: 1) grid level 150.0
QS| 2) grid level 50.0
QS| 3) grid level 16.7
QS| 4) grid level 5.6
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-15
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
QS| GAPW| eps_fit: 1.0E-04
QS| GAPW| eps_iso: 1.0E-12
QS| GAPW| eps_svd: 1.0E-08
QS| GAPW| eps_cpc: 1.0E-10
QS| GAPW| atom-r-grid: quadrature: GC_LOG
QS| GAPW| atom-s-grid: max l : 8
QS| GAPW| max_l_rho0 : 2
ATOMIC KIND INFORMATION
1. Atomic kind: C Number of atoms: 10
Orbital Basis Set def2-QZVP
Number of orbital shell sets: 17
Number of orbital shells: 17
Number of primitive Cartesian functions: 29
Number of Cartesian basis functions: 72
Number of spherical basis functions: 57
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 67025.071029 0.210754
10039.986538 0.394420
2284.931691 0.681489
647.141221 1.107503
211.094723 1.690216
76.177644 2.371646
29.633839 2.879905
12.187785 2.751196
2 1 1s 53.026006 1.279547
15.258503 5.110319
3 1 1s 5.240396 2.468500
4 1 1s 2.290502 1.326961
5 1 1s 0.696733 0.543513
6 1 1s 0.275993 0.271384
7 1 1s 0.107399 0.133709
8 1 1px 105.125551 1.197879
24.884461 1.548521
7.863723 1.667474
2.840700 1.549652
1.122714 1.157594
8 1 1py 105.125551 1.197879
24.884461 1.548521
7.863723 1.667474
2.840700 1.549652
1.122714 1.157594
8 1 1pz 105.125551 1.197879
24.884461 1.548521
7.863723 1.667474
2.840700 1.549652
1.122714 1.157594
9 1 1px 0.460507 0.540736
9 1 1py 0.460507 0.540736
9 1 1pz 0.460507 0.540736
10 1 1px 0.189375 0.178071
10 1 1py 0.189375 0.178071
10 1 1pz 0.189375 0.178071
11 1 1px 0.075984 0.056865
11 1 1py 0.075984 0.056865
11 1 1pz 0.075984 0.056865
12 1 1dx2 1.848000 4.821009
12 1 1dxy 1.848000 8.350232
12 1 1dxz 1.848000 8.350232
12 1 1dy2 1.848000 4.821009
12 1 1dyz 1.848000 8.350232
12 1 1dz2 1.848000 4.821009
13 1 1dx2 0.649000 0.772392
13 1 1dxy 0.649000 1.337822
13 1 1dxz 0.649000 1.337822
13 1 1dy2 0.649000 0.772392
13 1 1dyz 0.649000 1.337822
13 1 1dz2 0.649000 0.772392
14 1 1dx2 0.228000 0.123821
14 1 1dxy 0.228000 0.214465
14 1 1dxz 0.228000 0.214465
14 1 1dy2 0.228000 0.123821
14 1 1dyz 0.228000 0.214465
14 1 1dz2 0.228000 0.123821
15 1 1fx3 1.419000 3.235302
15 1 1fx2y 1.419000 7.234355
15 1 1fx2z 1.419000 7.234355
15 1 1fxy2 1.419000 7.234355
15 1 1fxyz 1.419000 12.530271
15 1 1fxz2 1.419000 7.234355
15 1 1fy3 1.419000 3.235302
15 1 1fy2z 1.419000 7.234355
15 1 1fyz2 1.419000 7.234355
15 1 1fz3 1.419000 3.235302
16 1 1fx3 0.485000 0.288984
16 1 1fx2y 0.485000 0.646187
16 1 1fx2z 0.485000 0.646187
16 1 1fxy2 0.485000 0.646187
16 1 1fxyz 0.485000 1.119229
16 1 1fxz2 0.485000 0.646187
16 1 1fy3 0.485000 0.288984
16 1 1fy2z 0.485000 0.646187
16 1 1fyz2 0.485000 0.646187
16 1 1fz3 0.485000 0.288984
17 1 1gx4 1.011000 1.146835
17 1 1gx3y 1.011000 3.034241
17 1 1gx3z 1.011000 3.034241
17 1 1gx2y2 1.011000 3.917189
17 1 1gx2yz 1.011000 6.784770
17 1 1gx2z2 1.011000 3.917189
17 1 1gxy3 1.011000 3.034241
17 1 1gxy2z 1.011000 6.784770
17 1 1gxyz2 1.011000 6.784770
17 1 1gxz3 1.011000 3.034241
17 1 1gy4 1.011000 1.146835
17 1 1gy3z 1.011000 3.034241
17 1 1gy2z2 1.011000 3.917189
17 1 1gyz3 1.011000 3.034241
17 1 1gz4 1.011000 1.146835
RI Auxiliary Basis Set RI-5Z
Number of orbital shell sets: 39
Number of orbital shells: 39
Number of primitive Cartesian functions: 39
Number of Cartesian basis functions: 287
Number of spherical basis functions: 193
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 247.064000 44.413724
2 1 1s 53.400400 14.078892
3 1 1s 13.932000 5.139492
4 1 1s 6.151790 2.783949
5 1 1s 2.838270 1.558477
6 1 1s 1.697980 1.060131
7 1 1s 0.944763 0.682971
8 1 1s 0.555806 0.458778
9 1 1s 0.257433 0.257578
10 1 1s 0.118498 0.143944
11 1 1px 51.517500 196.735876
11 1 1py 51.517500 196.735876
11 1 1pz 51.517500 196.735876
12 1 1px 14.097200 38.936433
12 1 1py 14.097200 38.936433
12 1 1pz 14.097200 38.936433
13 1 1px 5.053190 10.799338
13 1 1py 5.053190 10.799338
13 1 1pz 5.053190 10.799338
14 1 1px 2.540790 4.572472
14 1 1py 2.540790 4.572472
14 1 1pz 2.540790 4.572472
15 1 1px 1.420590 2.210681
15 1 1py 1.420590 2.210681
15 1 1pz 1.420590 2.210681
16 1 1px 0.705145 0.921060
16 1 1py 0.705145 0.921060
16 1 1pz 0.705145 0.921060
17 1 1px 0.353612 0.388686
17 1 1py 0.353612 0.388686
17 1 1pz 0.353612 0.388686
18 1 1px 0.223793 0.219406
18 1 1py 0.223793 0.219406
18 1 1pz 0.223793 0.219406
19 1 1dx2 12.844800 143.443975
19 1 1dxy 12.844800 248.452253
19 1 1dxz 12.844800 248.452253
19 1 1dy2 12.844800 143.443975
19 1 1dyz 12.844800 248.452253
19 1 1dz2 12.844800 143.443975
20 1 1dx2 4.999910 27.516506
20 1 1dxy 4.999910 47.659986
20 1 1dxz 4.999910 47.659986
20 1 1dy2 4.999910 27.516506
20 1 1dyz 4.999910 47.659986
20 1 1dz2 4.999910 27.516506
21 1 1dx2 3.000150 11.256663
21 1 1dxy 3.000150 19.497112
21 1 1dxz 3.000150 19.497112
21 1 1dy2 3.000150 11.256663
21 1 1dyz 3.000150 19.497112
21 1 1dz2 3.000150 11.256663
22 1 1dx2 1.639980 3.911803
22 1 1dxy 1.639980 6.775441
22 1 1dxz 1.639980 6.775441
22 1 1dy2 1.639980 3.911803
22 1 1dyz 1.639980 6.775441
22 1 1dz2 1.639980 3.911803
23 1 1dx2 0.759964 1.018116
23 1 1dxy 0.759964 1.763429
23 1 1dxz 0.759964 1.763429
23 1 1dy2 0.759964 1.018116
23 1 1dyz 0.759964 1.763429
23 1 1dz2 0.759964 1.018116
24 1 1dx2 0.413013 0.350224
24 1 1dxy 0.413013 0.606606
24 1 1dxz 0.413013 0.606606
24 1 1dy2 0.413013 0.350224
24 1 1dyz 0.413013 0.606606
24 1 1dz2 0.413013 0.350224
25 1 1dx2 0.211749 0.108792
25 1 1dxy 0.211749 0.188433
25 1 1dxz 0.211749 0.188433
25 1 1dy2 0.211749 0.108792
25 1 1dyz 0.211749 0.188433
25 1 1dz2 0.211749 0.108792
26 1 1fx3 7.559750 139.507056
26 1 1fx2y 7.559750 311.947262
26 1 1fx2z 7.559750 311.947262
26 1 1fxy2 7.559750 311.947262
26 1 1fxyz 7.559750 540.308506
26 1 1fxz2 7.559750 311.947262
26 1 1fy3 7.559750 139.507056
26 1 1fy2z 7.559750 311.947262
26 1 1fyz2 7.559750 311.947262
26 1 1fz3 7.559750 139.507056
27 1 1fx3 3.116540 18.998444
27 1 1fx2y 3.116540 42.481813
27 1 1fx2z 3.116540 42.481813
27 1 1fxy2 3.116540 42.481813
27 1 1fxyz 3.116540 73.580658
27 1 1fxz2 3.116540 42.481813
27 1 1fy3 3.116540 18.998444
27 1 1fy2z 3.116540 42.481813
27 1 1fyz2 3.116540 42.481813
27 1 1fz3 3.116540 18.998444
28 1 1fx3 2.054360 7.438351
28 1 1fx2y 2.054360 16.632659
28 1 1fx2z 2.054360 16.632659
28 1 1fxy2 2.054360 16.632659
28 1 1fxyz 2.054360 28.808611
28 1 1fxz2 2.054360 16.632659
28 1 1fy3 2.054360 7.438351
28 1 1fy2z 2.054360 16.632659
28 1 1fyz2 2.054360 16.632659
28 1 1fz3 2.054360 7.438351
29 1 1fx3 1.114180 1.877604
29 1 1fx2y 1.114180 4.198450
29 1 1fx2z 1.114180 4.198450
29 1 1fxy2 1.114180 4.198450
29 1 1fxyz 1.114180 7.271929
29 1 1fxz2 1.114180 4.198450
29 1 1fy3 1.114180 1.877604
29 1 1fy2z 1.114180 4.198450
29 1 1fyz2 1.114180 4.198450
29 1 1fz3 1.114180 1.877604
30 1 1fx3 0.603184 0.472027
30 1 1fx2y 0.603184 1.055484
30 1 1fx2z 0.603184 1.055484
30 1 1fxy2 0.603184 1.055484
30 1 1fxyz 0.603184 1.828151
30 1 1fxz2 0.603184 1.055484
30 1 1fy3 0.603184 0.472027
30 1 1fy2z 0.603184 1.055484
30 1 1fyz2 0.603184 1.055484
30 1 1fz3 0.603184 0.472027
31 1 1fx3 0.334627 0.125377
31 1 1fx2y 0.334627 0.280351
31 1 1fx2z 0.334627 0.280351
31 1 1fxy2 0.334627 0.280351
31 1 1fxyz 0.334627 0.485582
31 1 1fxz2 0.334627 0.280351
31 1 1fy3 0.334627 0.125377
31 1 1fy2z 0.334627 0.280351
31 1 1fyz2 0.334627 0.280351
31 1 1fz3 0.334627 0.125377
32 1 1gx4 4.244100 59.271490
32 1 1gx3y 4.244100 156.817624
32 1 1gx3z 4.244100 156.817624
32 1 1gx2y2 4.244100 202.450681
32 1 1gx2yz 4.244100 350.654866
32 1 1gx2z2 4.244100 202.450681
32 1 1gxy3 4.244100 156.817624
32 1 1gxy2z 4.244100 350.654866
32 1 1gxyz2 4.244100 350.654866
32 1 1gxz3 4.244100 156.817624
32 1 1gy4 4.244100 59.271490
32 1 1gy3z 4.244100 156.817624
32 1 1gy2z2 4.244100 202.450681
32 1 1gyz3 4.244100 156.817624
32 1 1gz4 4.244100 59.271490
33 1 1gx4 2.155990 9.203732
33 1 1gx3y 2.155990 24.350786
33 1 1gx3z 2.155990 24.350786
33 1 1gx2y2 2.155990 31.436730
33 1 1gx2yz 2.155990 54.450013
33 1 1gx2z2 2.155990 31.436730
33 1 1gxy3 2.155990 24.350786
33 1 1gxy2z 2.155990 54.450013
33 1 1gxyz2 2.155990 54.450013
33 1 1gxz3 2.155990 24.350786
33 1 1gy4 2.155990 9.203732
33 1 1gy3z 2.155990 24.350786
33 1 1gy2z2 2.155990 31.436730
33 1 1gyz3 2.155990 24.350786
33 1 1gz4 2.155990 9.203732
34 1 1gx4 1.023150 1.185137
34 1 1gx3y 1.023150 3.135578
34 1 1gx3z 1.023150 3.135578
34 1 1gx2y2 1.023150 4.048013
34 1 1gx2yz 1.023150 7.011365
34 1 1gx2z2 1.023150 4.048013
34 1 1gxy3 1.023150 3.135578
34 1 1gxy2z 1.023150 7.011365
34 1 1gxyz2 1.023150 7.011365
34 1 1gxz3 1.023150 3.135578
34 1 1gy4 1.023150 1.185137
34 1 1gy3z 1.023150 3.135578
34 1 1gy2z2 1.023150 4.048013
34 1 1gyz3 1.023150 3.135578
34 1 1gz4 1.023150 1.185137
35 1 1gx4 0.593235 0.264734
35 1 1gx3y 0.593235 0.700419
35 1 1gx3z 0.593235 0.700419
35 1 1gx2y2 0.593235 0.904237
35 1 1gx2yz 0.593235 1.566185
35 1 1gx2z2 0.593235 0.904237
35 1 1gxy3 0.593235 0.700419
35 1 1gxy2z 0.593235 1.566185
35 1 1gxyz2 0.593235 1.566185
35 1 1gxz3 0.593235 0.700419
35 1 1gy4 0.593235 0.264734
35 1 1gy3z 0.593235 0.700419
35 1 1gy2z2 0.593235 0.904237
35 1 1gyz3 0.593235 0.700419
35 1 1gz4 0.593235 0.264734
36 1 1hx5 2.702190 18.768121
36 1 1hx4y 2.702190 56.304362
36 1 1hx4z 2.702190 56.304362
36 1 1hx3y2 2.702190 86.006333
36 1 1hx3yz 2.702190 148.967339
36 1 1hx3z2 2.702190 86.006333
36 1 1hx2y3 2.702190 86.006333
36 1 1hx2y2z 2.702190 192.316007
36 1 1hx2yz2 2.702190 192.316007
36 1 1hx2z3 2.702190 86.006333
36 1 1hxy4 2.702190 56.304362
36 1 1hxy3z 2.702190 148.967339
36 1 1hxy2z2 2.702190 192.316007
36 1 1hxyz3 2.702190 148.967339
36 1 1hxz4 2.702190 56.304362
36 1 1hy5 2.702190 18.768121
36 1 1hy4z 2.702190 56.304362
36 1 1hy3z2 2.702190 86.006333
36 1 1hy2z3 2.702190 86.006333
36 1 1hyz4 2.702190 56.304362
36 1 1hz5 2.702190 18.768121
37 1 1hx5 1.508080 2.819833
37 1 1hx4y 1.508080 8.459499
37 1 1hx4z 1.508080 8.459499
37 1 1hx3y2 1.508080 12.922099
37 1 1hx3yz 1.508080 22.381731
37 1 1hx3z2 1.508080 12.922099
37 1 1hx2y3 1.508080 12.922099
37 1 1hx2y2z 1.508080 28.894691
37 1 1hx2yz2 1.508080 28.894691
37 1 1hx2z3 1.508080 12.922099
37 1 1hxy4 1.508080 8.459499
37 1 1hxy3z 1.508080 22.381731
37 1 1hxy2z2 1.508080 28.894691
37 1 1hxyz3 1.508080 22.381731
37 1 1hxz4 1.508080 8.459499
37 1 1hy5 1.508080 2.819833
37 1 1hy4z 1.508080 8.459499
37 1 1hy3z2 1.508080 12.922099
37 1 1hy2z3 1.508080 12.922099
37 1 1hyz4 1.508080 8.459499
37 1 1hz5 1.508080 2.819833
38 1 1hx5 0.860125 0.454642
38 1 1hx4y 0.860125 1.363925
38 1 1hx4z 0.860125 1.363925
38 1 1hx3y2 0.860125 2.083430
38 1 1hx3yz 0.860125 3.608607
38 1 1hx3z2 0.860125 2.083430
38 1 1hx2y3 0.860125 2.083430
38 1 1hx2y2z 0.860125 4.658691
38 1 1hx2yz2 0.860125 4.658691
38 1 1hx2z3 0.860125 2.083430
38 1 1hxy4 0.860125 1.363925
38 1 1hxy3z 0.860125 3.608607
38 1 1hxy2z2 0.860125 4.658691
38 1 1hxyz3 0.860125 3.608607
38 1 1hxz4 0.860125 1.363925
38 1 1hy5 0.860125 0.454642
38 1 1hy4z 0.860125 1.363925
38 1 1hy3z2 0.860125 2.083430
38 1 1hy2z3 0.860125 2.083430
38 1 1hyz4 0.860125 1.363925
38 1 1hz5 0.860125 0.454642
39 1 1ix6 1.702580 3.291024
39 1 1ix5y 1.702580 10.915092
39 1 1ix5z 1.702580 10.915092
39 1 1ix4y2 1.702580 18.905493
39 1 1ix4yz 1.702580 32.745275
39 1 1ix4z2 1.702580 18.905493
39 1 1ix3y3 1.702580 22.369282
39 1 1ix3y2z 1.702580 50.019234
39 1 1ix3yz2 1.702580 50.019234
39 1 1ix3z3 1.702580 22.369282
39 1 1ix2y4 1.702580 18.905493
39 1 1ix2y3z 1.702580 50.019234
39 1 1ix2y2z2 1.702580 64.574554
39 1 1ix2yz3 1.702580 50.019234
39 1 1ix2z4 1.702580 18.905493
39 1 1ixy5 1.702580 10.915092
39 1 1ixy4z 1.702580 32.745275
39 1 1ixy3z2 1.702580 50.019234
39 1 1ixy2z3 1.702580 50.019234
39 1 1ixyz4 1.702580 32.745275
39 1 1ixz5 1.702580 10.915092
39 1 1iy6 1.702580 3.291024
39 1 1iy5z 1.702580 10.915092
39 1 1iy4z2 1.702580 18.905493
39 1 1iy3z3 1.702580 22.369282
39 1 1iy2z4 1.702580 18.905493
39 1 1iyz5 1.702580 10.915092
39 1 1iz6 1.702580 3.291024
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set def2-QZVP_soft
Number of orbital shell sets: 17
Number of orbital shells: 17
Number of primitive Cartesian functions: 15
Number of Cartesian basis functions: 72
Number of spherical basis functions: 57
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 1s
3 1 1s
4 1 1s 2.290502 1.326961
5 1 1s 0.696733 0.543513
6 1 1s 0.275993 0.271384
7 1 1s 0.107399 0.133709
8 1 1px 2.840700 1.549652
1.122714 1.157594
8 1 1py 2.840700 1.549652
1.122714 1.157594
8 1 1pz 2.840700 1.549652
1.122714 1.157594
9 1 1px 0.460507 0.540736
9 1 1py 0.460507 0.540736
9 1 1pz 0.460507 0.540736
10 1 1px 0.189375 0.178071
10 1 1py 0.189375 0.178071
10 1 1pz 0.189375 0.178071
11 1 1px 0.075984 0.056865
11 1 1py 0.075984 0.056865
11 1 1pz 0.075984 0.056865
12 1 1dx2 1.848000 4.821009
12 1 1dxy 1.848000 8.350232
12 1 1dxz 1.848000 8.350232
12 1 1dy2 1.848000 4.821009
12 1 1dyz 1.848000 8.350232
12 1 1dz2 1.848000 4.821009
13 1 1dx2 0.649000 0.772392
13 1 1dxy 0.649000 1.337822
13 1 1dxz 0.649000 1.337822
13 1 1dy2 0.649000 0.772392
13 1 1dyz 0.649000 1.337822
13 1 1dz2 0.649000 0.772392
14 1 1dx2 0.228000 0.123821
14 1 1dxy 0.228000 0.214465
14 1 1dxz 0.228000 0.214465
14 1 1dy2 0.228000 0.123821
14 1 1dyz 0.228000 0.214465
14 1 1dz2 0.228000 0.123821
15 1 1fx3 1.419000 3.235302
15 1 1fx2y 1.419000 7.234355
15 1 1fx2z 1.419000 7.234355
15 1 1fxy2 1.419000 7.234355
15 1 1fxyz 1.419000 12.530271
15 1 1fxz2 1.419000 7.234355
15 1 1fy3 1.419000 3.235302
15 1 1fy2z 1.419000 7.234355
15 1 1fyz2 1.419000 7.234355
15 1 1fz3 1.419000 3.235302
16 1 1fx3 0.485000 0.288984
16 1 1fx2y 0.485000 0.646187
16 1 1fx2z 0.485000 0.646187
16 1 1fxy2 0.485000 0.646187
16 1 1fxyz 0.485000 1.119229
16 1 1fxz2 0.485000 0.646187
16 1 1fy3 0.485000 0.288984
16 1 1fy2z 0.485000 0.646187
16 1 1fyz2 0.485000 0.646187
16 1 1fz3 0.485000 0.288984
17 1 1gx4 1.011000 1.146835
17 1 1gx3y 1.011000 3.034241
17 1 1gx3z 1.011000 3.034241
17 1 1gx2y2 1.011000 3.917189
17 1 1gx2yz 1.011000 6.784770
17 1 1gx2z2 1.011000 3.917189
17 1 1gxy3 1.011000 3.034241
17 1 1gxy2z 1.011000 6.784770
17 1 1gxyz2 1.011000 6.784770
17 1 1gxz3 1.011000 3.034241
17 1 1gy4 1.011000 1.146835
17 1 1gy3z 1.011000 3.034241
17 1 1gy2z2 1.011000 3.917189
17 1 1gyz3 1.011000 3.034241
17 1 1gz4 1.011000 1.146835
GTH Potential information for GTH-PBE-q4
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: 4.364419
Electronic configuration (s p d ...): 2 2
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.338471 -8.803674 1.339211
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.302576 9.622487
1 0.291507
2. Atomic kind: S Number of atoms: 2
Orbital Basis Set def2-QZVP
Number of orbital shell sets: 22
Number of orbital shells: 22
Number of primitive Cartesian functions: 41
Number of Cartesian basis functions: 86
Number of spherical basis functions: 70
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 1273410.902300 0.389363
190697.830070 0.728682
43397.885330 1.262165
12291.809677 2.064193
4009.742082 3.219206
1447.353103 4.772602
564.301029 6.608127
233.745062 8.147842
101.564028 8.187602
45.805907 5.577149
2 1 1s 394.272815 1.484150
121.722496 5.529863
46.754126 10.204331
3 1 1s 20.923008 6.972334
4 1 1s 8.268557 3.475221
5 1 1s 3.862935 1.963804
6 1 1s 1.779468 1.098064
7 1 1s 0.610643 0.492323
8 1 1s 0.274123 0.270003
9 1 1s 0.113259 0.139144
10 1 1px 2189.893046 5.343872
518.945966 7.675084
168.195602 10.158500
63.745283 11.841424
26.597033 11.640306
11.774251 8.755784
5.353438 4.598607
2.470191 1.371690
10 1 1py 2189.893046 5.343872
518.945966 7.675084
168.195602 10.158500
63.745283 11.841424
26.597033 11.640306
11.774251 8.755784
5.353438 4.598607
2.470191 1.371690
10 1 1pz 2189.893046 5.343872
518.945966 7.675084
168.195602 10.158500
63.745283 11.841424
26.597033 11.640306
11.774251 8.755784
5.353438 4.598607
2.470191 1.371690
11 1 1px 82.120288 -21.843282
4.952353 10.606144
11 1 1py 82.120288 -21.843282
4.952353 10.606144
11 1 1pz 82.120288 -21.843282
4.952353 10.606144
12 1 1px 1.082826 1.574485
12 1 1py 1.082826 1.574485
12 1 1pz 1.082826 1.574485
13 1 1px 0.492713 0.588413
13 1 1py 0.492713 0.588413
13 1 1pz 0.492713 0.588413
14 1 1px 0.204835 0.196424
14 1 1py 0.204835 0.196424
14 1 1pz 0.204835 0.196424
15 1 1px 0.080744 0.061352
15 1 1py 0.080744 0.061352
15 1 1pz 0.080744 0.061352
16 1 1dx2 4.159000 19.936094
16 1 1dxy 4.159000 34.530327
16 1 1dxz 4.159000 34.530327
16 1 1dy2 4.159000 19.936094
16 1 1dyz 4.159000 34.530327
16 1 1dz2 4.159000 19.936094
17 1 1dx2 1.019000 1.701039
17 1 1dxy 1.019000 2.946286
17 1 1dxz 1.019000 2.946286
17 1 1dy2 1.019000 1.701039
17 1 1dyz 1.019000 2.946286
17 1 1dz2 1.019000 1.701039
18 1 1dx2 0.464000 0.429354
18 1 1dxy 0.464000 0.743664
18 1 1dxz 0.464000 0.743664
18 1 1dy2 0.464000 0.429354
18 1 1dyz 0.464000 0.743664
18 1 1dz2 0.464000 0.429354
19 1 1dx2 0.194000 0.093339
19 1 1dxy 0.194000 0.161668
19 1 1dxz 0.194000 0.161668
19 1 1dy2 0.194000 0.093339
19 1 1dyz 0.194000 0.161668
19 1 1dz2 0.194000 0.093339
20 1 1fx3 0.335000 0.125691
20 1 1fx2y 0.335000 0.281054
20 1 1fx2z 0.335000 0.281054
20 1 1fxy2 0.335000 0.281054
20 1 1fxyz 0.335000 0.486800
20 1 1fxz2 0.335000 0.281054
20 1 1fy3 0.335000 0.125691
20 1 1fy2z 0.335000 0.281054
20 1 1fyz2 0.335000 0.281054
20 1 1fz3 0.335000 0.125691
21 1 1fx3 0.869000 1.073369
21 1 1fx2y 0.869000 2.400125
21 1 1fx2z 0.869000 2.400125
21 1 1fxy2 0.869000 2.400125
21 1 1fxyz 0.869000 4.157139
21 1 1fxz2 0.869000 2.400125
21 1 1fy3 0.869000 1.073369
21 1 1fy2z 0.869000 2.400125
21 1 1fyz2 0.869000 2.400125
21 1 1fz3 0.869000 1.073369
22 1 1gx4 0.683000 0.390025
22 1 1gx3y 0.683000 1.031909
22 1 1gx3z 0.683000 1.031909
22 1 1gx2y2 0.683000 1.332189
22 1 1gx2yz 0.683000 2.307419
22 1 1gx2z2 0.683000 1.332189
22 1 1gxy3 0.683000 1.031909
22 1 1gxy2z 0.683000 2.307419
22 1 1gxyz2 0.683000 2.307419
22 1 1gxz3 0.683000 1.031909
22 1 1gy4 0.683000 0.390025
22 1 1gy3z 0.683000 1.031909
22 1 1gy2z2 0.683000 1.332189
22 1 1gyz3 0.683000 1.031909
22 1 1gz4 0.683000 0.390025
RI Auxiliary Basis Set RI-5Z
Number of orbital shell sets: 48
Number of orbital shells: 48
Number of primitive Cartesian functions: 48
Number of Cartesian basis functions: 335
Number of spherical basis functions: 230
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 1061.140000 132.507240
2 1 1s 244.799000 44.107996
3 1 1s 98.446100 22.274552
4 1 1s 28.010800 8.677692
5 1 1s 12.843200 4.835206
6 1 1s 6.042910 2.746912
7 1 1s 3.136310 1.679671
8 1 1s 1.545010 0.987662
9 1 1s 0.892243 0.654293
10 1 1s 0.571860 0.468681
11 1 1s 0.279888 0.274251
12 1 1s 0.157649 0.178311
13 1 1px 305.733000 1822.292070
13 1 1py 305.733000 1822.292070
13 1 1pz 305.733000 1822.292070
14 1 1px 91.908000 405.631555
14 1 1py 91.908000 405.631555
14 1 1pz 91.908000 405.631555
15 1 1px 32.378100 110.091626
15 1 1py 32.378100 110.091626
15 1 1pz 32.378100 110.091626
16 1 1px 15.525000 43.926803
16 1 1py 15.525000 43.926803
16 1 1pz 15.525000 43.926803
17 1 1px 6.862790 15.833101
17 1 1py 6.862790 15.833101
17 1 1pz 6.862790 15.833101
18 1 1px 3.362740 6.490927
18 1 1py 3.362740 6.490927
18 1 1pz 3.362740 6.490927
19 1 1px 1.559320 2.483757
19 1 1py 1.559320 2.483757
19 1 1pz 1.559320 2.483757
20 1 1px 0.942964 1.324521
20 1 1py 0.942964 1.324521
20 1 1pz 0.942964 1.324521
21 1 1px 0.651606 0.834491
21 1 1py 0.651606 0.834491
21 1 1pz 0.651606 0.834491
22 1 1px 0.416555 0.477013
22 1 1py 0.416555 0.477013
22 1 1pz 0.416555 0.477013
23 1 1px 0.209989 0.202622
23 1 1py 0.209989 0.202622
23 1 1pz 0.209989 0.202622
24 1 1dx2 95.737500 4822.842736
24 1 1dxy 95.737500 8353.408656
24 1 1dxz 95.737500 8353.408656
24 1 1dy2 95.737500 4822.842736
24 1 1dyz 95.737500 8353.408656
24 1 1dz2 95.737500 4822.842736
25 1 1dx2 31.280400 680.982541
25 1 1dxy 31.280400 1179.496360
25 1 1dxz 31.280400 1179.496360
25 1 1dy2 31.280400 680.982541
25 1 1dyz 31.280400 1179.496360
25 1 1dz2 31.280400 680.982541
26 1 1dx2 10.412400 99.339835
26 1 1dxy 10.412400 172.061641
26 1 1dxz 10.412400 172.061641
26 1 1dy2 10.412400 99.339835
26 1 1dyz 10.412400 172.061641
26 1 1dz2 10.412400 99.339835
27 1 1dx2 5.060970 28.107262
27 1 1dxy 5.060970 48.683206
27 1 1dxz 5.060970 48.683206
27 1 1dy2 5.060970 28.107262
27 1 1dyz 5.060970 48.683206
27 1 1dz2 5.060970 28.107262
28 1 1dx2 1.908710 5.101576
28 1 1dxy 1.908710 8.836189
28 1 1dxz 1.908710 8.836189
28 1 1dy2 1.908710 5.101576
28 1 1dyz 1.908710 8.836189
28 1 1dz2 1.908710 5.101576
29 1 1dx2 1.252180 2.439643
29 1 1dxy 1.252180 4.225586
29 1 1dxz 1.252180 4.225586
29 1 1dy2 1.252180 2.439643
29 1 1dyz 1.252180 4.225586
29 1 1dz2 1.252180 2.439643
30 1 1dx2 0.682681 0.843899
30 1 1dxy 0.682681 1.461676
30 1 1dxz 0.682681 1.461676
30 1 1dy2 0.682681 0.843899
30 1 1dyz 0.682681 1.461676
30 1 1dz2 0.682681 0.843899
31 1 1dx2 0.362559 0.278819
31 1 1dxy 0.362559 0.482928
31 1 1dxz 0.362559 0.482928
31 1 1dy2 0.362559 0.278819
31 1 1dyz 0.362559 0.482928
31 1 1dz2 0.362559 0.278819
32 1 1dx2 0.197272 0.096111
32 1 1dxy 0.197272 0.166469
32 1 1dxz 0.197272 0.166469
32 1 1dy2 0.197272 0.096111
32 1 1dyz 0.197272 0.166469
32 1 1dz2 0.197272 0.096111
33 1 1fx3 18.275800 1016.661418
33 1 1fx2y 18.275800 2273.324040
33 1 1fx2z 18.275800 2273.324040
33 1 1fxy2 18.275800 2273.324040
33 1 1fxyz 18.275800 3937.512739
33 1 1fxz2 18.275800 2273.324040
33 1 1fy3 18.275800 1016.661418
33 1 1fy2z 18.275800 2273.324040
33 1 1fyz2 18.275800 2273.324040
33 1 1fz3 18.275800 1016.661418
34 1 1fx3 8.742590 193.483841
34 1 1fx2y 8.742590 432.643022
34 1 1fx2z 8.742590 432.643022
34 1 1fxy2 8.742590 432.643022
34 1 1fxyz 8.742590 749.359696
34 1 1fxz2 8.742590 432.643022
34 1 1fy3 8.742590 193.483841
34 1 1fy2z 8.742590 432.643022
34 1 1fyz2 8.742590 432.643022
34 1 1fz3 8.742590 193.483841
35 1 1fx3 4.159680 36.378038
35 1 1fx2y 4.159680 81.343766
35 1 1fx2z 4.159680 81.343766
35 1 1fxy2 4.159680 81.343766
35 1 1fxyz 4.159680 140.891536
35 1 1fxz2 4.159680 81.343766
35 1 1fy3 4.159680 36.378038
35 1 1fy2z 4.159680 81.343766
35 1 1fyz2 4.159680 81.343766
35 1 1fz3 4.159680 36.378038
36 1 1fx3 1.753440 5.208456
36 1 1fx2y 1.753440 11.646462
36 1 1fx2z 1.753440 11.646462
36 1 1fxy2 1.753440 11.646462
36 1 1fxyz 1.753440 20.172263
36 1 1fxz2 1.753440 11.646462
36 1 1fy3 1.753440 5.208456
36 1 1fy2z 1.753440 11.646462
36 1 1fyz2 1.753440 11.646462
36 1 1fz3 1.753440 5.208456
37 1 1fx3 1.256690 2.461602
37 1 1fx2y 1.256690 5.504309
37 1 1fx2z 1.256690 5.504309
37 1 1fxy2 1.256690 5.504309
37 1 1fxyz 1.256690 9.533743
37 1 1fxz2 1.256690 5.504309
37 1 1fy3 1.256690 2.461602
37 1 1fy2z 1.256690 5.504309
37 1 1fyz2 1.256690 5.504309
37 1 1fz3 1.256690 2.461602
38 1 1fx3 0.652248 0.562838
38 1 1fx2y 0.652248 1.258543
38 1 1fx2z 0.652248 1.258543
38 1 1fxy2 0.652248 1.258543
38 1 1fxyz 0.652248 2.179861
38 1 1fxz2 0.652248 1.258543
38 1 1fy3 0.652248 0.562838
38 1 1fy2z 0.652248 1.258543
38 1 1fyz2 0.652248 1.258543
38 1 1fz3 0.652248 0.562838
39 1 1fx3 0.352049 0.140544
39 1 1fx2y 0.352049 0.314265
39 1 1fx2z 0.352049 0.314265
39 1 1fxy2 0.352049 0.314265
39 1 1fxyz 0.352049 0.544324
39 1 1fxz2 0.352049 0.314265
39 1 1fy3 0.352049 0.140544
39 1 1fy2z 0.352049 0.314265
39 1 1fyz2 0.352049 0.314265
39 1 1fz3 0.352049 0.140544
40 1 1gx4 5.629410 128.886772
40 1 1gx3y 5.629410 341.002345
40 1 1gx3z 5.629410 341.002345
40 1 1gx2y2 5.629410 440.232135
40 1 1gx2yz 5.629410 762.504425
40 1 1gx2z2 5.629410 440.232135
40 1 1gxy3 5.629410 341.002345
40 1 1gxy2z 5.629410 762.504425
40 1 1gxyz2 5.629410 762.504425
40 1 1gxz3 5.629410 341.002345
40 1 1gy4 5.629410 128.886772
40 1 1gy3z 5.629410 341.002345
40 1 1gy2z2 5.629410 440.232135
40 1 1gyz3 5.629410 341.002345
40 1 1gz4 5.629410 128.886772
41 1 1gx4 2.415590 12.581989
41 1 1gx3y 2.415590 33.288813
41 1 1gx3z 2.415590 33.288813
41 1 1gx2y2 2.415590 42.975673
41 1 1gx2yz 2.415590 74.436049
41 1 1gx2z2 2.415590 42.975673
41 1 1gxy3 2.415590 33.288813
41 1 1gxy2z 2.415590 74.436049
41 1 1gxyz2 2.415590 74.436049
41 1 1gxz3 2.415590 33.288813
41 1 1gy4 2.415590 12.581989
41 1 1gy3z 2.415590 33.288813
41 1 1gy2z2 2.415590 42.975673
41 1 1gyz3 2.415590 33.288813
41 1 1gz4 2.415590 12.581989
42 1 1gx4 1.329300 2.434438
42 1 1gx3y 1.329300 6.440917
42 1 1gx3z 1.329300 6.440917
42 1 1gx2y2 1.329300 8.315188
42 1 1gx2yz 1.329300 14.402328
42 1 1gx2z2 1.329300 8.315188
42 1 1gxy3 1.329300 6.440917
42 1 1gxy2z 1.329300 14.402328
42 1 1gxyz2 1.329300 14.402328
42 1 1gxz3 1.329300 6.440917
42 1 1gy4 1.329300 2.434438
42 1 1gy3z 1.329300 6.440917
42 1 1gy2z2 1.329300 8.315188
42 1 1gyz3 1.329300 6.440917
42 1 1gz4 1.329300 2.434438
43 1 1gx4 0.800123 0.602721
43 1 1gx3y 0.800123 1.594651
43 1 1gx3z 0.800123 1.594651
43 1 1gx2y2 0.800123 2.058685
43 1 1gx2yz 0.800123 3.565747
43 1 1gx2z2 0.800123 2.058685
43 1 1gxy3 0.800123 1.594651
43 1 1gxy2z 0.800123 3.565747
43 1 1gxyz2 0.800123 3.565747
43 1 1gxz3 0.800123 1.594651
43 1 1gy4 0.800123 0.602721
43 1 1gy3z 0.800123 1.594651
43 1 1gy2z2 0.800123 2.058685
43 1 1gyz3 0.800123 1.594651
43 1 1gz4 0.800123 0.602721
44 1 1gx4 0.397931 0.088289
44 1 1gx3y 0.397931 0.233591
44 1 1gx3z 0.397931 0.233591
44 1 1gx2y2 0.397931 0.301564
44 1 1gx2yz 0.397931 0.522325
44 1 1gx2z2 0.397931 0.301564
44 1 1gxy3 0.397931 0.233591
44 1 1gxy2z 0.397931 0.522325
44 1 1gxyz2 0.397931 0.522325
44 1 1gxz3 0.397931 0.233591
44 1 1gy4 0.397931 0.088289
44 1 1gy3z 0.397931 0.233591
44 1 1gy2z2 0.397931 0.301564
44 1 1gyz3 0.397931 0.233591
44 1 1gz4 0.397931 0.088289
45 1 1hx5 3.404060 39.749813
45 1 1hx4y 3.404060 119.249438
45 1 1hx4z 3.404060 119.249438
45 1 1hx3y2 3.404060 182.156526
45 1 1hx3yz 3.404060 315.504357
45 1 1hx3z2 3.404060 182.156526
45 1 1hx2y3 3.404060 182.156526
45 1 1hx2y2z 3.404060 407.314374
45 1 1hx2yz2 3.404060 407.314374
45 1 1hx2z3 3.404060 182.156526
45 1 1hxy4 3.404060 119.249438
45 1 1hxy3z 3.404060 315.504357
45 1 1hxy2z2 3.404060 407.314374
45 1 1hxyz3 3.404060 315.504357
45 1 1hxz4 3.404060 119.249438
45 1 1hy5 3.404060 39.749813
45 1 1hy4z 3.404060 119.249438
45 1 1hy3z2 3.404060 182.156526
45 1 1hy2z3 3.404060 182.156526
45 1 1hyz4 3.404060 119.249438
45 1 1hz5 3.404060 39.749813
46 1 1hx5 1.377130 2.099001
46 1 1hx4y 1.377130 6.297004
46 1 1hx4z 1.377130 6.297004
46 1 1hx3y2 1.377130 9.618833
46 1 1hx3yz 1.377130 16.660307
46 1 1hx3z2 1.377130 9.618833
46 1 1hx2y3 1.377130 9.618833
46 1 1hx2y2z 1.377130 21.508364
46 1 1hx2yz2 1.377130 21.508364
46 1 1hx2z3 1.377130 9.618833
46 1 1hxy4 1.377130 6.297004
46 1 1hxy3z 1.377130 16.660307
46 1 1hxy2z2 1.377130 21.508364
46 1 1hxyz3 1.377130 16.660307
46 1 1hxz4 1.377130 6.297004
46 1 1hy5 1.377130 2.099001
46 1 1hy4z 1.377130 6.297004
46 1 1hy3z2 1.377130 9.618833
46 1 1hy2z3 1.377130 9.618833
46 1 1hyz4 1.377130 6.297004
46 1 1hz5 1.377130 2.099001
47 1 1hx5 0.718603 0.253474
47 1 1hx4y 0.718603 0.760422
47 1 1hx4z 0.718603 0.760422
47 1 1hx3y2 0.718603 1.161564
47 1 1hx3yz 0.718603 2.011888
47 1 1hx3z2 0.718603 1.161564
47 1 1hx2y3 0.718603 1.161564
47 1 1hx2y2z 0.718603 2.597336
47 1 1hx2yz2 0.718603 2.597336
47 1 1hx2z3 0.718603 1.161564
47 1 1hxy4 0.718603 0.760422
47 1 1hxy3z 0.718603 2.011888
47 1 1hxy2z2 0.718603 2.597336
47 1 1hxyz3 0.718603 2.011888
47 1 1hxz4 0.718603 0.760422
47 1 1hy5 0.718603 0.253474
47 1 1hy4z 0.718603 0.760422
47 1 1hy3z2 0.718603 1.161564
47 1 1hy2z3 0.718603 1.161564
47 1 1hyz4 0.718603 0.760422
47 1 1hz5 0.718603 0.253474
48 1 1ix6 1.217610 0.936124
48 1 1ix5y 1.217610 3.104774
48 1 1ix5z 1.217610 3.104774
48 1 1ix4y2 1.217610 5.377626
48 1 1ix4yz 1.217610 9.314321
48 1 1ix4z2 1.217610 5.377626
48 1 1ix3y3 1.217610 6.362892
48 1 1ix3y2z 1.217610 14.227860
48 1 1ix3yz2 1.217610 14.227860
48 1 1ix3z3 1.217610 6.362892
48 1 1ix2y4 1.217610 5.377626
48 1 1ix2y3z 1.217610 14.227860
48 1 1ix2y2z2 1.217610 18.368088
48 1 1ix2yz3 1.217610 14.227860
48 1 1ix2z4 1.217610 5.377626
48 1 1ixy5 1.217610 3.104774
48 1 1ixy4z 1.217610 9.314321
48 1 1ixy3z2 1.217610 14.227860
48 1 1ixy2z3 1.217610 14.227860
48 1 1ixyz4 1.217610 9.314321
48 1 1ixz5 1.217610 3.104774
48 1 1iy6 1.217610 0.936124
48 1 1iy5z 1.217610 3.104774
48 1 1iy4z2 1.217610 5.377626
48 1 1iy3z3 1.217610 6.362892
48 1 1iy2z4 1.217610 5.377626
48 1 1iyz5 1.217610 3.104774
48 1 1iz6 1.217610 0.936124
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.512
Rho0 radius: 1.512
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set def2-QZVP_soft
Number of orbital shell sets: 22
Number of orbital shells: 22
Number of primitive Cartesian functions: 17
Number of Cartesian basis functions: 86
Number of spherical basis functions: 70
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s
2 1 1s
3 1 1s
4 1 1s
5 1 1s 3.862935 1.963804
6 1 1s 1.779468 1.098064
7 1 1s 0.610643 0.492323
8 1 1s 0.274123 0.270003
9 1 1s 0.113259 0.139144
10 1 1px 2.470191 1.371690
10 1 1py 2.470191 1.371690
10 1 1pz 2.470191 1.371690
11 1 1px
11 1 1py
11 1 1pz
12 1 1px 1.082826 1.574485
12 1 1py 1.082826 1.574485
12 1 1pz 1.082826 1.574485
13 1 1px 0.492713 0.588413
13 1 1py 0.492713 0.588413
13 1 1pz 0.492713 0.588413
14 1 1px 0.204835 0.196424
14 1 1py 0.204835 0.196424
14 1 1pz 0.204835 0.196424
15 1 1px 0.080744 0.061352
15 1 1py 0.080744 0.061352
15 1 1pz 0.080744 0.061352
16 1 1dx2 4.159000 19.936094
16 1 1dxy 4.159000 34.530327
16 1 1dxz 4.159000 34.530327
16 1 1dy2 4.159000 19.936094
16 1 1dyz 4.159000 34.530327
16 1 1dz2 4.159000 19.936094
17 1 1dx2 1.019000 1.701039
17 1 1dxy 1.019000 2.946286
17 1 1dxz 1.019000 2.946286
17 1 1dy2 1.019000 1.701039
17 1 1dyz 1.019000 2.946286
17 1 1dz2 1.019000 1.701039
18 1 1dx2 0.464000 0.429354
18 1 1dxy 0.464000 0.743664
18 1 1dxz 0.464000 0.743664
18 1 1dy2 0.464000 0.429354
18 1 1dyz 0.464000 0.743664
18 1 1dz2 0.464000 0.429354
19 1 1dx2 0.194000 0.093339
19 1 1dxy 0.194000 0.161668
19 1 1dxz 0.194000 0.161668
19 1 1dy2 0.194000 0.093339
19 1 1dyz 0.194000 0.161668
19 1 1dz2 0.194000 0.093339
20 1 1fx3 0.335000 0.125691
20 1 1fx2y 0.335000 0.281054
20 1 1fx2z 0.335000 0.281054
20 1 1fxy2 0.335000 0.281054
20 1 1fxyz 0.335000 0.486800
20 1 1fxz2 0.335000 0.281054
20 1 1fy3 0.335000 0.125691
20 1 1fy2z 0.335000 0.281054
20 1 1fyz2 0.335000 0.281054
20 1 1fz3 0.335000 0.125691
21 1 1fx3 0.869000 1.073369
21 1 1fx2y 0.869000 2.400125
21 1 1fx2z 0.869000 2.400125
21 1 1fxy2 0.869000 2.400125
21 1 1fxyz 0.869000 4.157139
21 1 1fxz2 0.869000 2.400125
21 1 1fy3 0.869000 1.073369
21 1 1fy2z 0.869000 2.400125
21 1 1fyz2 0.869000 2.400125
21 1 1fz3 0.869000 1.073369
22 1 1gx4 0.683000 0.390025
22 1 1gx3y 0.683000 1.031909
22 1 1gx3z 0.683000 1.031909
22 1 1gx2y2 0.683000 1.332189
22 1 1gx2yz 0.683000 2.307419
22 1 1gx2z2 0.683000 1.332189
22 1 1gxy3 0.683000 1.031909
22 1 1gxy2z 0.683000 2.307419
22 1 1gxyz2 0.683000 2.307419
22 1 1gxz3 0.683000 1.031909
22 1 1gy4 0.683000 0.390025
22 1 1gy3z 0.683000 1.031909
22 1 1gy2z2 0.683000 1.332189
22 1 1gyz3 0.683000 1.031909
22 1 1gz4 0.683000 0.390025
GTH Potential information for GTH-PBE-q6
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: 2.834467
Electronic configuration (s p d ...): 2 4
Parameters of the local part of the GTH pseudopotential:
rloc C1 C2 C3 C4
0.420000 -5.986260
Parameters of the non-local part of the GTH pseudopotential:
l r(l) h(i,j,l)
0 0.364820 13.143544 -4.241830
-4.241830 5.476180
1 0.409480 3.700891
3. Atomic kind: H Number of atoms: 10
Orbital Basis Set def2-QZVP
Number of orbital shell sets: 10
Number of orbital shells: 10
Number of primitive Cartesian functions: 13
Number of Cartesian basis functions: 35
Number of spherical basis functions: 30
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 190.691690 0.195396
28.605532 0.363661
6.509594 0.612837
1.841246 0.914889
2 1 1s 0.598537 0.484985
3 1 1s 0.213976 0.224225
4 1 1s 0.080316 0.107526
5 1 1px 2.292000 4.019836
5 1 1py 2.292000 4.019836
5 1 1pz 2.292000 4.019836
6 1 1px 0.838000 1.142865
6 1 1py 0.838000 1.142865
6 1 1pz 0.838000 1.142865
7 1 1px 0.292000 0.305963
7 1 1py 0.292000 0.305963
7 1 1pz 0.292000 0.305963
8 1 1dx2 2.062000 5.840024
8 1 1dxy 2.062000 10.115218
8 1 1dxz 2.062000 10.115218
8 1 1dy2 2.062000 5.840024
8 1 1dyz 2.062000 10.115218
8 1 1dz2 2.062000 5.840024
9 1 1dx2 0.662000 0.799670
9 1 1dxy 0.662000 1.385069
9 1 1dxz 0.662000 1.385069
9 1 1dy2 0.662000 0.799670
9 1 1dyz 0.662000 1.385069
9 1 1dz2 0.662000 0.799670
10 1 1fx3 1.397000 3.123535
10 1 1fx2y 1.397000 6.984436
10 1 1fx2z 1.397000 6.984436
10 1 1fxy2 1.397000 6.984436
10 1 1fxyz 1.397000 12.097399
10 1 1fxz2 1.397000 6.984436
10 1 1fy3 1.397000 3.123535
10 1 1fy2z 1.397000 6.984436
10 1 1fyz2 1.397000 6.984436
10 1 1fz3 1.397000 3.123535
RI Auxiliary Basis Set RI-5Z
Number of orbital shell sets: 21
Number of orbital shells: 21
Number of primitive Cartesian functions: 21
Number of Cartesian basis functions: 126
Number of spherical basis functions: 91
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 23.321500 7.563581
2 1 1s 4.922970 2.355486
3 1 1s 1.775100 1.096042
4 1 1s 0.994218 0.709613
5 1 1s 0.506054 0.427620
6 1 1s 0.236911 0.242019
7 1 1px 5.974580 13.314483
7 1 1py 5.974580 13.314483
7 1 1pz 5.974580 13.314483
8 1 1px 2.052170 3.501118
8 1 1py 2.052170 3.501118
8 1 1pz 2.052170 3.501118
9 1 1px 1.248660 1.881462
9 1 1py 1.248660 1.881462
9 1 1pz 1.248660 1.881462
10 1 1px 0.805545 1.087808
10 1 1py 0.805545 1.087808
10 1 1pz 0.805545 1.087808
11 1 1px 0.347892 0.380843
11 1 1py 0.347892 0.380843
11 1 1pz 0.347892 0.380843
12 1 1dx2 3.858160 17.481346
12 1 1dxy 3.858160 30.278579
12 1 1dxz 3.858160 30.278579
12 1 1dy2 3.858160 17.481346
12 1 1dyz 3.858160 30.278579
12 1 1dz2 3.858160 17.481346
13 1 1dx2 1.710630 4.211459
13 1 1dxy 1.710630 7.294461
13 1 1dxz 1.710630 7.294461
13 1 1dy2 1.710630 4.211459
13 1 1dyz 1.710630 7.294461
13 1 1dz2 1.710630 4.211459
14 1 1dx2 0.979237 1.586584
14 1 1dxy 0.979237 2.748044
14 1 1dxz 0.979237 2.748044
14 1 1dy2 0.979237 1.586584
14 1 1dyz 0.979237 2.748044
14 1 1dz2 0.979237 1.586584
15 1 1dx2 0.625366 0.723843
15 1 1dxy 0.625366 1.253733
15 1 1dxz 0.625366 1.253733
15 1 1dy2 0.625366 0.723843
15 1 1dyz 0.625366 1.253733
15 1 1dz2 0.625366 0.723843
16 1 1fx3 3.101510 18.792914
16 1 1fx2y 3.101510 42.022232
16 1 1fx2z 3.101510 42.022232
16 1 1fxy2 3.101510 42.022232
16 1 1fxyz 3.101510 72.784641
16 1 1fxz2 3.101510 42.022232
16 1 1fy3 3.101510 18.792914
16 1 1fy2z 3.101510 42.022232
16 1 1fyz2 3.101510 42.022232
16 1 1fz3 3.101510 18.792914
17 1 1fx3 1.198110 2.210915
17 1 1fx2y 1.198110 4.943756
17 1 1fx2z 1.198110 4.943756
17 1 1fxy2 1.198110 4.943756
17 1 1fxyz 1.198110 8.562836
17 1 1fxz2 1.198110 4.943756
17 1 1fy3 1.198110 2.210915
17 1 1fy2z 1.198110 4.943756
17 1 1fyz2 1.198110 4.943756
17 1 1fz3 1.198110 2.210915
18 1 1fx3 0.572873 0.420326
18 1 1fx2y 0.572873 0.939876
18 1 1fx2z 0.572873 0.939876
18 1 1fxy2 0.572873 0.939876
18 1 1fxyz 0.572873 1.627914
18 1 1fxz2 0.572873 0.939876
18 1 1fy3 0.572873 0.420326
18 1 1fy2z 0.572873 0.939876
18 1 1fyz2 0.572873 0.939876
18 1 1fz3 0.572873 0.420326
19 1 1gx4 2.987800 22.576266
19 1 1gx3y 2.987800 59.731185
19 1 1gx3z 2.987800 59.731185
19 1 1gx2y2 2.987800 77.112629
19 1 1gx2yz 2.987800 133.562991
19 1 1gx2z2 2.987800 77.112629
19 1 1gxy3 2.987800 59.731185
19 1 1gxy2z 2.987800 133.562991
19 1 1gxyz2 2.987800 133.562991
19 1 1gxz3 2.987800 59.731185
19 1 1gy4 2.987800 22.576266
19 1 1gy3z 2.987800 59.731185
19 1 1gy2z2 2.987800 77.112629
19 1 1gyz3 2.987800 59.731185
19 1 1gz4 2.987800 22.576266
20 1 1gx4 1.231920 1.974865
20 1 1gx3y 1.231920 5.225001
20 1 1gx3z 1.231920 5.225001
20 1 1gx2y2 1.231920 6.745447
20 1 1gx2yz 1.231920 11.683456
20 1 1gx2z2 1.231920 6.745447
20 1 1gxy3 1.231920 5.225001
20 1 1gxy2z 1.231920 11.683456
20 1 1gxyz2 1.231920 11.683456
20 1 1gxz3 1.231920 5.225001
20 1 1gy4 1.231920 1.974865
20 1 1gy3z 1.231920 5.225001
20 1 1gy2z2 1.231920 6.745447
20 1 1gyz3 1.231920 5.225001
20 1 1gz4 1.231920 1.974865
21 1 1hx5 3.247390 34.106027
21 1 1hx4y 3.247390 102.318080
21 1 1hx4z 3.247390 102.318080
21 1 1hx3y2 3.247390 156.293448
21 1 1hx3yz 3.247390 270.708193
21 1 1hx3z2 3.247390 156.293448
21 1 1hx2y3 3.247390 156.293448
21 1 1hx2y2z 3.247390 349.482775
21 1 1hx2yz2 3.247390 349.482775
21 1 1hx2z3 3.247390 156.293448
21 1 1hxy4 3.247390 102.318080
21 1 1hxy3z 3.247390 270.708193
21 1 1hxy2z2 3.247390 349.482775
21 1 1hxyz3 3.247390 270.708193
21 1 1hxz4 3.247390 102.318080
21 1 1hy5 3.247390 34.106027
21 1 1hy4z 3.247390 102.318080
21 1 1hy3z2 3.247390 156.293448
21 1 1hy2z3 3.247390 156.293448
21 1 1hyz4 3.247390 102.318080
21 1 1hz5 3.247390 34.106027
The atoms of this atomic kind are PAW atoms (GAPW):
Hard Gaussian function radius: 1.200
Rho0 radius: 1.200
Maximum GTO radius used for PAW projector construction: 24.566
GAPW Soft Basis Set def2-QZVP_soft
Number of orbital shell sets: 10
Number of orbital shells: 10
Number of primitive Cartesian functions: 10
Number of Cartesian basis functions: 35
Number of spherical basis functions: 30
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 1s 1.841246 0.914889
2 1 1s 0.598537 0.484985
3 1 1s 0.213976 0.224225
4 1 1s 0.080316 0.107526
5 1 1px 2.292000 4.019836
5 1 1py 2.292000 4.019836
5 1 1pz 2.292000 4.019836
6 1 1px 0.838000 1.142865
6 1 1py 0.838000 1.142865
6 1 1pz 0.838000 1.142865
7 1 1px 0.292000 0.305963
7 1 1py 0.292000 0.305963
7 1 1pz 0.292000 0.305963
8 1 1dx2 2.062000 5.840024
8 1 1dxy 2.062000 10.115218
8 1 1dxz 2.062000 10.115218
8 1 1dy2 2.062000 5.840024
8 1 1dyz 2.062000 10.115218
8 1 1dz2 2.062000 5.840024
9 1 1dx2 0.662000 0.799670
9 1 1dxy 0.662000 1.385069
9 1 1dxz 0.662000 1.385069
9 1 1dy2 0.662000 0.799670
9 1 1dyz 0.662000 1.385069
9 1 1dz2 0.662000 0.799670
10 1 1fx3 1.397000 3.123535
10 1 1fx2y 1.397000 6.984436
10 1 1fx2z 1.397000 6.984436
10 1 1fxy2 1.397000 6.984436
10 1 1fxyz 1.397000 12.097399
10 1 1fxz2 1.397000 6.984436
10 1 1fy3 1.397000 3.123535
10 1 1fy2z 1.397000 6.984436
10 1 1fyz2 1.397000 6.984436
10 1 1fz3 1.397000 3.123535
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: 3
- Atoms: 22
- Shell sets: 314
- Shells: 314
- Primitive Cartesian functions: 502
- Cartesian basis functions: 1242
- Spherical basis functions: 1010
Maximum angular momentum of- Orbital basis functions: 4
- Local part of the GTH pseudopotential: 2
- Non-local part of the GTH pseudopotential: 2
MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom
Atom Kind Element X Y Z Z(eff) Mass
1 1 C 6 12.388500 7.150900 7.398400 4.00 12.0107
2 1 C 6 11.434500 6.144900 7.458400 4.00 12.0107
3 1 C 6 10.093200 6.609700 7.426100 4.00 12.0107
4 1 C 6 10.040900 7.986500 7.340400 4.00 12.0107
5 2 S 16 11.599800 8.702500 7.300600 6.00 32.0650
6 3 H 1 11.705300 5.081700 7.531300 1.00 1.0079
7 3 H 1 9.148900 8.619800 7.305700 1.00 1.0079
8 1 C 6 13.823500 7.007800 7.394500 4.00 12.0107
9 1 C 6 14.824700 7.978200 7.440200 4.00 12.0107
10 2 S 16 14.515000 5.413400 7.327400 6.00 32.0650
11 1 C 6 16.124800 7.401000 7.426100 4.00 12.0107
12 1 C 6 16.115700 6.027400 7.368600 4.00 12.0107
13 3 H 1 17.044000 8.000600 7.460000 1.00 1.0079
14 3 H 1 16.965800 5.340200 7.346700 1.00 1.0079
15 1 C 6 8.892400 5.720200 7.485100 4.00 12.0107
16 3 H 1 8.881300 5.000200 6.642500 1.00 1.0079
17 3 H 1 8.875700 5.126300 8.420800 1.00 1.0079
18 3 H 1 7.956000 6.306900 7.440600 1.00 1.0079
19 1 C 6 14.579100 9.451200 7.500000 4.00 12.0107
20 3 H 1 14.086500 9.828700 6.579200 1.00 1.0079
21 3 H 1 13.918200 9.727100 8.348300 1.00 1.0079
22 3 H 1 15.532400 9.999800 7.619800 1.00 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 800
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 5.00E-05
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 5.00E-05
max_scf 50
No outer loop optimization
step_size 5.00E-01
PW_GRID| Information for grid number 1
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 300.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -187 187 Points: 375
PW_GRID| Bounds 2 -112 112 Points: 225
PW_GRID| Bounds 3 -112 112 Points: 225
PW_GRID| Volume element (a.u.^3) 0.2000E-02 Volume (a.u.^3) 37959.3820
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2373046.9 2373375 2373000
PW_GRID| G-Rays 6328.1 6329 6328
PW_GRID| Real Space Points 2373046.9 2379375 2328750
PW_GRID| Information for grid number 2
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 150.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -135 134 Points: 270
PW_GRID| Bounds 2 -80 79 Points: 160
PW_GRID| Bounds 3 -80 79 Points: 160
PW_GRID| Volume element (a.u.^3) 0.5492E-02 Volume (a.u.^3) 37959.3820
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 864000.0 864270 863730
PW_GRID| G-Rays 3200.0 3201 3199
PW_GRID| Real Space Points 864000.0 870400 844800
PW_GRID| Information for grid number 3
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 50.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -80 79 Points: 160
PW_GRID| Bounds 2 -48 47 Points: 96
PW_GRID| Bounds 3 -48 47 Points: 96
PW_GRID| Volume element (a.u.^3) 0.2574E-01 Volume (a.u.^3) 37959.3820
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 184320.0 184480 184160
PW_GRID| G-Rays 1152.0 1153 1151
PW_GRID| Real Space Points 184320.0 184320 184320
PW_GRID| Information for grid number 4
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 16.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -45 44 Points: 90
PW_GRID| Bounds 2 -27 26 Points: 54
PW_GRID| Bounds 3 -27 26 Points: 54
PW_GRID| Volume element (a.u.^3) 0.1446 Volume (a.u.^3) 37959.3820
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 32805.0 32850 32760
PW_GRID| G-Rays 364.5 365 364
PW_GRID| Real Space Points 32805.0 34992 32076
PW_GRID| Information for grid number 5
PW_GRID| Grid distributed over 8 processors
PW_GRID| Real space group dimensions 8 1
PW_GRID| the grid is blocked: NO
PW_GRID| Cutoff [a.u.] 5.6
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -27 26 Points: 54
PW_GRID| Bounds 2 -16 15 Points: 32
PW_GRID| Bounds 3 -16 15 Points: 32
PW_GRID| Volume element (a.u.^3) 0.6865 Volume (a.u.^3) 37959.3820
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 6912.0 6966 6858
PW_GRID| G-Rays 128.0 129 127
PW_GRID| Real Space Points 6912.0 7168 6144
POISSON| Solver Martyna-Tuckerman (MT)
POISSON| MT| Alpha 7.000
POISSON| MT| Relative cutoff 2.0
POISSON| Periodicity NONE
RS_GRID| Information for grid number 2
RS_GRID| Bounds 1 -135 134 Points: 270
RS_GRID| Bounds 2 -80 79 Points: 160
RS_GRID| Bounds 3 -80 79 Points: 160
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 22
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 77.8 78 77
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -80 79 Points: 160
RS_GRID| Bounds 2 -48 47 Points: 96
RS_GRID| Bounds 3 -48 47 Points: 96
RS_GRID| Real space distribution over 8 groups
RS_GRID| Real space distribution along direction 1
RS_GRID| Border size 24
RS_GRID| Distribution Average Max Min
RS_GRID| Planes 68.0 68 68
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -45 44 Points: 90
RS_GRID| Bounds 2 -27 26 Points: 54
RS_GRID| Bounds 3 -27 26 Points: 54
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -27 26 Points: 54
RS_GRID| Bounds 2 -16 15 Points: 32
RS_GRID| Bounds 3 -16 15 Points: 32
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RI-RPA| using GPW style
Number of electrons: 62
Number of occupied orbitals: 31
Number of molecular orbitals: 31
Number of orbital functions: 1010
Number of independent orbital functions: 1010
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: C
Electronic structure
Total number of core electrons 2.00
Total number of valence electrons 4.00
Total number of electrons 6.00
Multiplicity not specified
S [ 2.00] 2.00
P 2.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.901657E-01 -5.262843507872
2 0.609850E-01 -5.268731762624
3 0.367368E-03 -5.274521233738
4 0.141283E-03 -5.274521377355
5 0.506159E-06 -5.274521404402
Energy components [Hartree] Total Energy :: -5.274521404402
Band Energy :: -1.320827605191
Kinetic Energy :: 3.363258037771
Potential Energy :: -8.637779442174
Virial (-V/T) :: 2.568277350464
Core Energy :: -8.276104178735
XC Energy :: -1.372854088884
Coulomb Energy :: 4.374436863217
Total Pseudopotential Energy :: -11.673752994546
Local Pseudopotential Energy :: -12.321257699973
Nonlocal Pseudopotential Energy :: 0.647504705427
Confinement :: 0.343907780394
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.487831 -13.274552
1 1 2.000 -0.172583 -4.696222
Total Electron Density at R=0: 0.000037
Guess for atomic kind: S
Electronic structure
Total number of core electrons 10.00
Total number of valence electrons 6.00
Total number of electrons 16.00
Multiplicity not specified
S [ 2.00 2.00] 2.00
P [ 6.00] 4.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.409221E-01 -9.949860902337
2 0.228804E-01 -9.950241369263
3 0.116097E-02 -9.950521320132
4 0.670741E-05 -9.950521923653
5 0.537543E-07 -9.950521923681
Energy components [Hartree] Total Energy :: -9.950521923681
Band Energy :: -2.175721007423
Kinetic Energy :: 3.744930843551
Potential Energy :: -13.695452767232
Virial (-V/T) :: 3.657064266171
Core Energy :: -16.308171690526
XC Energy :: -2.042553060083
Coulomb Energy :: 8.400202826929
Total Pseudopotential Energy :: -20.111818547162
Local Pseudopotential Energy :: -22.257097257825
Nonlocal Pseudopotential Energy :: 2.145278710663
Confinement :: 0.587160130846
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.614095 -16.710386
1 1 4.000 -0.236883 -6.445902
Total Electron Density at R=0: 0.000004
Guess for atomic kind: H
Electronic structure
Total number of core electrons 0.00
Total number of valence electrons 1.00
Total number of electrons 1.00
Multiplicity not specified
S 1.00
*******************************************************************************
Iteration Convergence Energy [au]
*******************************************************************************
1 0.488658E-02 -0.424219694300
2 0.444514E-03 -0.424245846800
3 0.438904E-04 -0.424246202300
4 0.155664E-06 -0.424246205741
Energy components [Hartree] Total Energy :: -0.424246205741
Band Energy :: -0.199904670813
Kinetic Energy :: 0.457394901488
Potential Energy :: -0.881641107229
Virial (-V/T) :: 1.927527185721
Core Energy :: -0.479051293009
XC Energy :: -0.243418956050
Coulomb Energy :: 0.298224043318
Total Pseudopotential Energy :: -0.955788928400
Local Pseudopotential Energy :: -0.955788928400
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.193427339033
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.199905 -5.439683
Total Electron Density at R=0: 0.273971
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling factor
62 62.000 1.000
SCF WAVEFUNCTION OPTIMIZATION
----------------------------------- OT ---------------------------------------
Minimizer : CG : conjugate gradient
Preconditioner : FULL_KINETIC : inversion of T + eS
Precond_solver : DEFAULT
Line search : 2PNT : 2 energies, one gradient
stepsize : 0.15000000 energy_gap : 0.20000000
eps_taylor : 0.10000E-15 max_taylor : 4
----------------------------------- OT ---------------------------------------
Step Update method Time Convergence Total energy Change
------------------------------------------------------------------------------
1 OT CG 0.15E+00 8.2 0.02429359 -71.2049034015 -7.12E+01
2 OT LS 0.26E+00 5.6 -73.1843087820
3 OT CG 0.26E+00 8.1 0.01638068 -73.7182043393 -2.51E+00
4 OT LS 0.41E+00 5.5 -75.3236827052
5 OT CG 0.41E+00 8.3 0.01320287 -75.4779168614 -1.76E+00
6 OT LS 0.23E+00 5.6 -75.7076392681
7 OT CG 0.23E+00 8.5 0.00949599 -76.0335110754 -5.56E-01
8 OT LS 0.32E+00 5.7 -76.4542977108
9 OT CG 0.32E+00 8.5 0.00686524 -76.4941075397 -4.61E-01
10 OT LS 0.31E+00 5.7 -76.7323122794
11 OT CG 0.31E+00 8.1 0.00520320 -76.7326476420 -2.39E-01
12 OT LS 0.32E+00 5.5 -76.8668972623
13 OT CG 0.32E+00 8.2 0.00440248 -76.8668867876 -1.34E-01
14 OT LS 0.36E+00 5.6 -76.9746526642
15 OT CG 0.36E+00 8.2 0.00320497 -76.9763129484 -1.09E-01
16 OT LS 0.45E+00 5.6 -77.0459418709
17 OT CG 0.45E+00 8.2 0.00300172 -77.0481829548 -7.19E-02
18 OT LS 0.36E+00 5.6 -77.0963842855
19 OT CG 0.36E+00 8.1 0.00277837 -77.0992874761 -5.11E-02
20 OT LS 0.43E+00 5.5 -77.1500814723
21 OT CG 0.43E+00 8.2 0.00262342 -77.1511231988 -5.18E-02
22 OT LS 0.38E+00 5.4 -77.1908994034
23 OT CG 0.38E+00 8.3 0.00227699 -77.1917283411 -4.06E-02
24 OT LS 0.42E+00 5.4 -77.2255117603
25 OT CG 0.42E+00 8.2 0.00213195 -77.2257762948 -3.40E-02
26 OT LS 0.38E+00 5.4 -77.2526460825
27 OT CG 0.38E+00 8.1 0.00189379 -77.2529471758 -2.72E-02
28 OT LS 0.40E+00 5.4 -77.2751197735
29 OT CG 0.40E+00 8.2 0.00173010 -77.2751361148 -2.22E-02
30 OT LS 0.41E+00 5.5 -77.2940651598
31 OT CG 0.41E+00 8.2 0.00159919 -77.2940706898 -1.89E-02
32 OT LS 0.42E+00 5.4 -77.3107843754
33 OT CG 0.42E+00 8.2 0.00152321 -77.3107973623 -1.67E-02
34 OT LS 0.44E+00 5.4 -77.3266103746
35 OT CG 0.44E+00 8.0 0.00151386 -77.3266290281 -1.58E-02
36 OT LS 0.40E+00 5.4 -77.3409205284
37 OT CG 0.40E+00 8.1 0.00142770 -77.3410441661 -1.44E-02
38 OT LS 0.41E+00 5.4 -77.3541840689
39 OT CG 0.41E+00 8.1 0.00135714 -77.3541871761 -1.31E-02
40 OT LS 0.41E+00 5.5 -77.3659941095
41 OT CG 0.41E+00 8.2 0.00128694 -77.3659950765 -1.18E-02
42 OT LS 0.44E+00 5.4 -77.3773768340
43 OT CG 0.44E+00 8.0 0.00126858 -77.3774211836 -1.14E-02
44 OT LS 0.42E+00 5.3 -77.3878708275
45 OT CG 0.42E+00 8.0 0.00123506 -77.3879141135 -1.05E-02
46 OT LS 0.44E+00 5.4 -77.3984322468
47 OT CG 0.44E+00 8.0 0.00124227 -77.3984556967 -1.05E-02
48 OT LS 0.42E+00 5.3 -77.4085228957
49 OT CG 0.42E+00 8.0 0.00120033 -77.4085629110 -1.01E-02
50 OT LS 0.42E+00 5.5 -77.4180363102
51 OT CG 0.42E+00 8.1 0.00116701 -77.4180359499 -9.47E-03
52 OT LS 0.41E+00 5.5 -77.4266317267
53 OT CG 0.41E+00 8.2 0.00107606 -77.4266505216 -8.61E-03
54 OT LS 0.40E+00 5.4 -77.4339016013
55 OT CG 0.40E+00 8.0 0.00099007 -77.4339029354 -7.25E-03
56 OT LS 0.40E+00 5.4 -77.4400592104
57 OT CG 0.40E+00 8.0 0.00089341 -77.4400591943 -6.16E-03
58 OT LS 0.41E+00 5.4 -77.4451626620
59 OT CG 0.41E+00 8.0 0.00080743 -77.4451641266 -5.10E-03
60 OT LS 0.41E+00 5.3 -77.4493307672
61 OT CG 0.41E+00 8.0 0.00072407 -77.4493308283 -4.17E-03
62 OT LS 0.41E+00 5.3 -77.4526573151
63 OT CG 0.41E+00 8.0 0.00064499 -77.4526575178 -3.33E-03
64 OT LS 0.40E+00 5.3 -77.4552552542
65 OT CG 0.40E+00 8.0 0.00056985 -77.4552560201 -2.60E-03
66 OT LS 0.40E+00 5.3 -77.4572793875
67 OT CG 0.40E+00 8.0 0.00049861 -77.4572794018 -2.02E-03
68 OT LS 0.40E+00 5.4 -77.4588514935
69 OT CG 0.40E+00 8.0 0.00044015 -77.4588517856 -1.57E-03
70 OT LS 0.40E+00 5.3 -77.4600706981
71 OT CG 0.40E+00 8.0 0.00038627 -77.4600707331 -1.22E-03
72 OT LS 0.39E+00 5.3 -77.4609923744
73 OT CG 0.39E+00 8.0 0.00034591 -77.4609927016 -9.22E-04
74 OT LS 0.40E+00 5.3 -77.4617501407
75 OT CG 0.40E+00 8.0 0.00031164 -77.4617505912 -7.58E-04
76 OT LS 0.41E+00 5.3 -77.4623710835
77 OT CG 0.41E+00 8.0 0.00028441 -77.4623711241 -6.21E-04
78 OT LS 0.42E+00 5.3 -77.4628976247
79 OT CG 0.42E+00 7.9 0.00026257 -77.4628978098 -5.27E-04
80 OT LS 0.41E+00 5.3 -77.4633445867
81 OT CG 0.41E+00 8.3 0.00024296 -77.4633445997 -4.47E-04
82 OT LS 0.41E+00 5.6 -77.4637271615
83 OT CG 0.41E+00 8.2 0.00022149 -77.4637271614 -3.83E-04
84 OT LS 0.42E+00 5.4 -77.4640467770
85 OT CG 0.42E+00 8.1 0.00020163 -77.4640467841 -3.20E-04
86 OT LS 0.42E+00 5.6 -77.4643130297
87 OT CG 0.42E+00 8.3 0.00018751 -77.4643130364 -2.66E-04
88 OT LS 0.42E+00 5.4 -77.4645455733
89 OT CG 0.42E+00 8.3 0.00017570 -77.4645455938 -2.33E-04
90 OT LS 0.44E+00 5.5 -77.4647561833
91 OT CG 0.44E+00 8.3 0.00016708 -77.4647563937 -2.11E-04
92 OT LS 0.43E+00 5.6 -77.4649421559
93 OT CG 0.43E+00 8.1 0.00015729 -77.4649422807 -1.86E-04
94 OT LS 0.42E+00 5.4 -77.4651053236
95 OT CG 0.42E+00 7.9 0.00014674 -77.4651053405 -1.63E-04
96 OT LS 0.42E+00 5.3 -77.4652470913
97 OT CG 0.42E+00 7.9 0.00013785 -77.4652470916 -1.42E-04
98 OT LS 0.42E+00 5.3 -77.4653714046
99 OT CG 0.42E+00 8.2 0.00012971 -77.4653714094 -1.24E-04
100 OT LS 0.43E+00 5.5 -77.4654846665
101 OT CG 0.43E+00 8.0 0.00012425 -77.4654847608 -1.13E-04
102 OT LS 0.44E+00 5.3 -77.4655914208
103 OT CG 0.44E+00 8.2 0.00012371 -77.4655914912 -1.07E-04
104 OT LS 0.47E+00 5.3 -77.4657028136
105 OT CG 0.47E+00 7.9 0.00012731 -77.4657031135 -1.12E-04
106 OT LS 0.48E+00 5.3 -77.4658245808
107 OT CG 0.48E+00 8.1 0.00013431 -77.4658246729 -1.22E-04
108 OT LS 0.47E+00 5.4 -77.4659581722
109 OT CG 0.47E+00 8.0 0.00014030 -77.4659581986 -1.34E-04
110 OT LS 0.48E+00 5.3 -77.4661074479
111 OT CG 0.48E+00 8.2 0.00014715 -77.4661075343 -1.49E-04
112 OT LS 0.46E+00 5.4 -77.4662623365
113 OT CG 0.46E+00 8.0 0.00015145 -77.4662628773 -1.55E-04
114 OT LS 0.44E+00 5.3 -77.4664217588
115 OT CG 0.44E+00 8.0 0.00015029 -77.4664219557 -1.59E-04
116 OT LS 0.45E+00 5.3 -77.4665803268
117 OT CG 0.45E+00 8.1 0.00014944 -77.4665803411 -1.58E-04
118 OT LS 0.43E+00 5.4 -77.4667319237
119 OT CG 0.43E+00 8.0 0.00014308 -77.4667320807 -1.52E-04
120 OT LS 0.42E+00 5.3 -77.4668676693
121 OT CG 0.42E+00 8.1 0.00013423 -77.4668677618 -1.36E-04
122 OT LS 0.42E+00 5.5 -77.4669850520
123 OT CG 0.42E+00 8.0 0.00012297 -77.4669850869 -1.17E-04
124 OT LS 0.41E+00 5.3 -77.4670832558
125 OT CG 0.41E+00 8.1 0.00011119 -77.4670832566 -9.82E-05
126 OT LS 0.41E+00 5.3 -77.4671635470
127 OT CG 0.41E+00 8.2 0.00009975 -77.4671635471 -8.03E-05
128 OT LS 0.41E+00 5.4 -77.4672267392
129 OT CG 0.41E+00 8.2 0.00009025 -77.4672267697 -6.32E-05
130 OT LS 0.41E+00 5.5 -77.4672787757
131 OT CG 0.41E+00 8.3 0.00008117 -77.4672787773 -5.20E-05
132 OT LS 0.42E+00 5.4 -77.4673222028
133 OT CG 0.42E+00 7.9 0.00007472 -77.4673222481 -4.35E-05
134 OT LS 0.41E+00 5.3 -77.4673584653
135 OT CG 0.41E+00 8.1 0.00006960 -77.4673584753 -3.62E-05
136 OT LS 0.40E+00 5.3 -77.4673891470
137 OT CG 0.40E+00 7.9 0.00006340 -77.4673891649 -3.07E-05
138 OT LS 0.42E+00 5.3 -77.4674155796
139 OT CG 0.42E+00 7.9 0.00005906 -77.4674156164 -2.65E-05
140 OT LS 0.42E+00 5.3 -77.4674386356
141 OT CG 0.42E+00 7.9 0.00005542 -77.4674386358 -2.30E-05
142 OT LS 0.43E+00 5.3 -77.4674591168
143 OT CG 0.43E+00 7.9 0.00005214 -77.4674591190 -2.05E-05
144 OT LS 0.43E+00 5.3 -77.4674773742
145 OT CG 0.43E+00 7.9 0.00004884 -77.4674773752 -1.83E-05
*** SCF run converged in 145 steps ***
Electronic density on regular grids: -61.9074286574 0.0925713426
Core density on regular grids: 62.0000000000 -0.0000000000
Hard and soft densities (Lebedev): -200.4503999696 -200.3578281211
Total Rho_soft + Rho1_hard - Rho1_soft -62.0000005059
Total charge density (r-space): -0.0000005059
Total Rho_soft + Rho0_soft (g-space): -0.0000007178
Overlap energy of the core charge distribution: 0.00000374168893
Self energy of the core charge distribution: -195.81392601758228
Core Hamiltonian energy: 55.05322764120537
Hartree energy: 187.71443633248413
Exchange-correlation energy: -19.30445902473591
GAPW| Exc from hard and soft atomic rho1: -0.05517774936263
GAPW| local Eh = 1 center integrals: -105.06158229887804
Total energy: -77.46747737518042
outer SCF iter = 1 RMS gradient = 0.49E-04 energy = -77.4674773752
outer SCF loop converged in 1 iterations or 145 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 C 1 4.168562 -0.168562
2 C 1 4.175677 -0.175677
3 C 1 3.877846 0.122154
4 C 1 4.555896 -0.555896
5 S 2 5.631030 0.368970
6 H 3 0.829014 0.170986
7 H 3 0.797573 0.202427
8 C 1 4.176467 -0.176467
9 C 1 3.907927 0.092073
10 S 2 5.660530 0.339470
11 C 1 4.183258 -0.183258
12 C 1 4.488085 -0.488085
13 H 3 0.804193 0.195807
14 H 3 0.762608 0.237392
15 C 1 4.576932 -0.576932
16 H 3 0.783248 0.216752
17 H 3 0.781902 0.218098
18 H 3 0.844146 0.155854
19 C 1 4.576405 -0.576405
20 H 3 0.775715 0.224285
21 H 3 0.794004 0.205996
22 H 3 0.848983 0.151017
# Total charge 62.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 C 1 4.000 3.864 0.136
2 C 1 4.000 4.421 -0.421
3 C 1 4.000 3.991 0.009
4 C 1 4.000 4.345 -0.345
5 S 2 6.000 6.468 -0.468
6 H 3 1.000 0.524 0.476
7 H 3 1.000 0.519 0.481
8 C 1 4.000 3.881 0.119
9 C 1 4.000 3.996 0.004
10 S 2 6.000 6.389 -0.389
11 C 1 4.000 4.473 -0.473
12 C 1 4.000 4.314 -0.314
13 H 3 1.000 0.526 0.474
14 H 3 1.000 0.518 0.482
15 C 1 4.000 5.308 -1.308
16 H 3 1.000 0.532 0.468
17 H 3 1.000 0.532 0.468
18 H 3 1.000 0.535 0.465
19 C 1 4.000 5.174 -1.174
20 H 3 1.000 0.530 0.470
21 H 3 1.000 0.529 0.471
22 H 3 1.000 0.534 0.466
Total Charge 0.095
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.75802099 -0.73644353 -0.64538039 -0.63422139
-0.61762978 -0.57421848 -0.54782806 -0.53258657
-0.46683328 -0.44725126 -0.41239332 -0.39567307
-0.37899166 -0.34670326 -0.32828900 -0.31622793
-0.31362992 -0.30683559 -0.28429369 -0.27971065
-0.27808386 -0.26531176 -0.26388044 -0.26105041
-0.24939964 -0.23644836 -0.22192975 -0.19035964
-0.16249399 -0.16071184 -0.12109822
Fermi Energy [eV] : -3.295250
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 107 iterations
-0.01697275
HOMO - LUMO gap [eV] : 2.833398
RI-RPA section
--------------
Used number of processes per group: 1
Maximum allowed memory usage per MPI processes: 1024.00 MiB
GPW_INFO| Density cutoff [a.u.]: 150.0
GPW_INFO| Relative density cutoff [a.u.]: 25.0
RI_INFO| Cholesky decomposition group size: 1
RI_INFO| Number of groups for auxiliary basis functions 8
RI_INFO| Occupied basis set size: 31
RI_INFO| Virtual basis set size: 979
RI_INFO| Auxiliary basis set size: 3300
RI_INFO| Total memory for (ia|K) integrals: 764.10 MiB
RI_INFO| Total memory for G0W0-(nm|K) integrals: 508.58 MiB
===================================================================================
= BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
= PID 28187 RUNNING AT physchem-System-Product-Name
= EXIT CODE: 9
= CLEANING UP REMAINING PROCESSES
= YOU CAN IGNORE THE BELOW CLEANUP MESSAGES
===================================================================================
YOUR APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9)
This typically refers to a problem with your application.
Please see the FAQ page for debugging suggestions