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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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 2019-12-28 16:21:17.502
***** ** *** *** ** PROGRAM STARTED ON physchem-System-Product-Name
** **** ****** PROGRAM STARTED BY physchem
***** ** ** ** ** PROGRAM PROCESS ID 17134
**** ** ******* ** 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.inp
GLOBAL| Force Environment number 1
GLOBAL| Basis set file name /home/physchem/cp2k/data/BASIS_MOLOPT
GLOBAL| Potential file name /home/physchem/cp2k/data/GTH_POTENTIALS
GLOBAL| MM Potential file name MM_POTENTIAL
GLOBAL| Coordinate file name 2.xyz
GLOBAL| Method name CP2K
GLOBAL| Project name P3HT_vacume
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 3307572 3307572 3307572 3307572
MEMORY| Buffers 217560 217560 217560 217560
MEMORY| Cached 1928900 1928900 1928900 1928900
MEMORY| Slab 232224 232224 232224 232224
MEMORY| SReclaimable 183500 183500 183500 183500
MEMORY| MemLikelyFree 5637532 5637532 5637532 5637532
*** 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]: 1500.000
CELL_TOP| Vector a [angstrom 15.000 0.000 0.000 |a| = 15.000
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]: 1500.000
CELL| Vector a [angstrom]: 15.000 0.000 0.000 |a| = 15.000
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]: 1500.000
CELL_REF| Vector a [angstrom 15.000 0.000 0.000 |a| = 15.000
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
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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 NN50
DFT| XC derivatives NN50_SMOOTH
FUNCTIONAL| ROUTINE=NEW
FUNCTIONAL| PBE:
FUNCTIONAL| revPBE, Yingkay Zhang and Weitao Yang, Phys. Rev. Letter, vol 80,n
FUNCTIONAL| 4, p. 890, (1998){spin unpolarized}
vdW POTENTIAL| Pair Potential
vdW POTENTIAL| DFT-D3 (Version 3.1)
vdW POTENTIAL| Potential Form: S. Grimme et al, JCP 132: 154104 (2010)
vdW POTENTIAL| Zero Damping
vdW POTENTIAL| Cutoff Radius [Bohr]: 17.01
vdW POTENTIAL| s6 Scaling Factor: 1.0000
vdW POTENTIAL| sr6 Scaling Factor: 0.9230
vdW POTENTIAL| s8 Scaling Factor: 1.0100
vdW POTENTIAL| Cutoff for CN calculation: 0.1000E-05
QS| Method: GAPW
QS| Density plane wave grid type NON-SPHERICAL FULLSPACE
QS| Number of grid levels: 4
QS| Density cutoff [a.u.]: 200.0
QS| Multi grid cutoff [a.u.]: 1) grid level 200.0
QS| 2) grid level 66.7
QS| 3) grid level 22.2
QS| 4) grid level 7.4
QS| Grid level progression factor: 3.0
QS| Relative density cutoff [a.u.]: 20.0
QS| Consistent realspace mapping and integration
QS| Interaction thresholds: eps_pgf_orb: 1.0E-05
QS| eps_filter_matrix: 0.0E+00
QS| eps_core_charge: 1.0E-12
QS| eps_rho_gspace: 1.0E-10
QS| eps_rho_rspace: 1.0E-10
QS| eps_gvg_rspace: 1.0E-05
QS| eps_ppl: 1.0E-02
QS| eps_ppnl: 1.0E-07
QS| GAPW| eps_fit: 1.0E-04
QS| GAPW| eps_iso: 1.0E-12
QS| GAPW| eps_svd: 1.0E-08
QS| GAPW| eps_cpc: 1.0E-10
QS| GAPW| atom-r-grid: quadrature: GC_LOG
QS| GAPW| atom-s-grid: max l : 4
QS| GAPW| max_l_rho0 : 2
QS| GAPW| At least one kind is NOT PAW, i.e. it has only soft AO
QS| GAPW| The NOT PAW atoms are treated fully GPW
ATOMIC KIND INFORMATION
1. Atomic kind: S Number of atoms: 2
Orbital Basis Set DZVP-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.817591 0.157264
2.362752 -0.510082
0.861004 -0.067545
0.417525 0.341507
0.181514 0.065073
0.070571 0.000166
1 2 3s 3.817591 -0.204385
2.362752 0.558740
0.861004 0.301625
0.417525 -0.627222
0.181514 0.190853
0.070571 0.080605
1 3 3px 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 3 3py 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 3 3pz 3.817591 -0.172386
2.362752 -0.175607
0.861004 0.224215
0.417525 0.286358
0.181514 0.049699
0.070571 0.001588
1 4 4px 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 4 4py 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 4 4pz 3.817591 0.011373
2.362752 0.235342
0.861004 -0.175793
0.417525 -0.223923
0.181514 0.115877
0.070571 0.033489
1 5 4dx2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 5 4dxy 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 5 4dxz 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 5 4dy2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
1 5 4dyz 3.817591 0.231456
2.362752 1.396548
0.861004 0.785669
0.417525 0.303263
0.181514 0.030598
0.070571 -0.000571
1 5 4dz2 3.817591 0.133631
2.362752 0.806297
0.861004 0.453606
0.417525 0.175089
0.181514 0.017666
0.070571 -0.000330
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
2. Atomic kind: C Number of atoms: 10
Orbital Basis Set DZVP-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 6.132625 -0.263661
2.625196 -0.231112
1.045457 0.042712
0.478316 0.306085
0.178617 0.065483
0.075145 0.000568
0.030287 0.000417
1 2 3s 6.132625 0.131937
2.625196 0.414269
1.045457 -0.593590
0.478316 0.644922
0.178617 0.069203
0.075145 -0.145101
0.030287 0.008247
1 3 3px 6.132625 0.562677
2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
1 3 3py 6.132625 0.562677
2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
1 3 3pz 6.132625 0.562677
2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
1 4 4px 6.132625 -0.472364
2.625196 -0.221326
1.045457 -0.481781
0.478316 0.135466
0.178617 0.072281
0.075145 0.024920
0.030287 0.002706
1 4 4py 6.132625 -0.472364
2.625196 -0.221326
1.045457 -0.481781
0.478316 0.135466
0.178617 0.072281
0.075145 0.024920
0.030287 0.002706
1 4 4pz 6.132625 -0.472364
2.625196 -0.221326
1.045457 -0.481781
0.478316 0.135466
0.178617 0.072281
0.075145 0.024920
0.030287 0.002706
1 5 4dx2 6.132625 0.874783
2.625196 0.375772
1.045457 0.653959
0.478316 0.191007
0.178617 0.018656
0.075145 0.003649
0.030287 -0.000011
1 5 4dxy 6.132625 1.515169
2.625196 0.650856
1.045457 1.132690
0.478316 0.330834
0.178617 0.032314
0.075145 0.006321
0.030287 -0.000019
1 5 4dxz 6.132625 1.515169
2.625196 0.650856
1.045457 1.132690
0.478316 0.330834
0.178617 0.032314
0.075145 0.006321
0.030287 -0.000019
1 5 4dy2 6.132625 0.874783
2.625196 0.375772
1.045457 0.653959
0.478316 0.191007
0.178617 0.018656
0.075145 0.003649
0.030287 -0.000011
1 5 4dyz 6.132625 1.515169
2.625196 0.650856
1.045457 1.132690
0.478316 0.330834
0.178617 0.032314
0.075145 0.006321
0.030287 -0.000019
1 5 4dz2 6.132625 0.874783
2.625196 0.375772
1.045457 0.653959
0.478316 0.191007
0.178617 0.018656
0.075145 0.003649
0.030287 -0.000011
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 DZVP-MOLOPT-GTH_soft
Number of orbital shell sets: 1
Number of orbital shells: 5
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 14
Number of spherical basis functions: 13
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 2.625196 -0.231112
1.045457 0.042712
0.478316 0.306085
0.178617 0.065483
0.075145 0.000568
0.030287 0.000417
1 2 3s 2.625196 0.414269
1.045457 -0.593590
0.478316 0.644922
0.178617 0.069203
0.075145 -0.145101
0.030287 0.008247
1 3 3px 2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
1 3 3py 2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
1 3 3pz 2.625196 0.633910
1.045457 0.379157
0.478316 0.235193
0.178617 0.052379
0.075145 0.003677
0.030287 0.000105
1 4 4px 2.625196 -0.221326
1.045457 -0.481781
0.478316 0.135466
0.178617 0.072281
0.075145 0.024920
0.030287 0.002706
1 4 4py 2.625196 -0.221326
1.045457 -0.481781
0.478316 0.135466
0.178617 0.072281
0.075145 0.024920
0.030287 0.002706
1 4 4pz 2.625196 -0.221326
1.045457 -0.481781
0.478316 0.135466
0.178617 0.072281
0.075145 0.024920
0.030287 0.002706
1 5 4dx2 2.625196 0.375772
1.045457 0.653959
0.478316 0.191007
0.178617 0.018656
0.075145 0.003649
0.030287 -0.000011
1 5 4dxy 2.625196 0.650856
1.045457 1.132690
0.478316 0.330834
0.178617 0.032314
0.075145 0.006321
0.030287 -0.000019
1 5 4dxz 2.625196 0.650856
1.045457 1.132690
0.478316 0.330834
0.178617 0.032314
0.075145 0.006321
0.030287 -0.000019
1 5 4dy2 2.625196 0.375772
1.045457 0.653959
0.478316 0.191007
0.178617 0.018656
0.075145 0.003649
0.030287 -0.000011
1 5 4dyz 2.625196 0.650856
1.045457 1.132690
0.478316 0.330834
0.178617 0.032314
0.075145 0.006321
0.030287 -0.000019
1 5 4dz2 2.625196 0.375772
1.045457 0.653959
0.478316 0.191007
0.178617 0.018656
0.075145 0.003649
0.030287 -0.000011
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
3. Atomic kind: H Number of atoms: 10
Orbital Basis Set DZVP-MOLOPT-GTH
Number of orbital shell sets: 1
Number of orbital shells: 3
Number of primitive Cartesian functions: 7
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 11.478000 0.129129
3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 11.478000 -0.079256
3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 3px 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 3 3py 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 3 3pz 11.478000 0.325290
3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
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 DZVP-MOLOPT-GTH_soft
Number of orbital shell sets: 1
Number of orbital shells: 3
Number of primitive Cartesian functions: 6
Number of Cartesian basis functions: 5
Number of spherical basis functions: 5
Norm type: 2
Normalised Cartesian orbitals:
Set Shell Orbital Exponent Coefficient
1 1 2s 3.700759 0.177012
1.446884 0.141285
0.716815 0.245670
0.247919 0.094768
0.066918 0.004062
0.021708 -0.000053
1 2 3s 3.700759 -0.152992
1.446884 0.015066
0.716815 -0.331234
0.247919 0.210690
0.066918 0.058630
0.021708 -0.003429
1 3 3px 3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 3 3py 3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
1 3 3pz 3.700759 0.187466
1.446884 0.443300
0.716815 0.267738
0.247919 0.088285
0.066918 0.019092
0.021708 0.000629
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: 22
- Shells: 90
- Primitive Cartesian functions: 152
- Cartesian basis functions: 218
- Spherical basis functions: 206
Maximum angular momentum of- Orbital basis functions: 2
- 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 S 16 9.516250 2.837500 4.999200 6.00 32.0650
2 2 C 6 8.819450 4.534900 4.999500 4.00 12.0107
3 2 C 6 11.177050 3.530400 4.999500 4.00 12.0107
4 2 C 6 9.829850 5.470500 4.999700 4.00 12.0107
5 2 C 6 11.147350 4.886200 4.999500 4.00 12.0107
6 3 H 1 12.041750 5.495100 4.999700 1.00 1.0079
7 2 C 6 9.628050 6.969900 5.000200 4.00 12.0107
8 3 H 1 9.070250 7.296800 5.885600 1.00 1.0079
9 3 H 1 9.072550 7.297600 4.113600 1.00 1.0079
10 1 S 16 6.564550 6.302700 4.998900 6.00 32.0650
11 2 C 6 4.962050 5.479600 4.999400 4.00 12.0107
12 2 C 6 7.390850 4.666700 4.999400 4.00 12.0107
13 2 C 6 5.078350 4.123300 4.999700 4.00 12.0107
14 2 C 6 6.443850 3.675900 4.999800 4.00 12.0107
15 3 H 1 6.709950 2.626500 5.000100 1.00 1.0079
16 2 C 6 3.906450 3.167500 4.999900 4.00 12.0107
17 3 H 1 3.933250 2.523000 4.113100 1.00 1.0079
18 3 H 1 2.958250 3.712500 4.999800 1.00 1.0079
19 3 H 1 12.029750 2.872500 4.999500 1.00 1.0079
20 3 H 1 4.061550 6.071300 4.999400 1.00 1.0079
21 3 H 1 10.597250 7.477000 5.001800 1.00 1.0079
22 3 H 1 3.933150 2.523300 5.886900 1.00 1.0079
SCF PARAMETERS Density guess: ATOMIC
--------------------------------------------------------
max_scf: 200
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf: 1.00E-07
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-07
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.] 400.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -128 127 Points: 256
PW_GRID| Bounds 2 -90 89 Points: 180
PW_GRID| Bounds 3 -90 89 Points: 180
PW_GRID| Volume element (a.u.^3) 0.1220E-02 Volume (a.u.^3) 10122.5019
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 1036800.0 1036800 1036800
PW_GRID| G-Rays 4050.0 4050 4050
PW_GRID| Real Space Points 1036800.0 1036800 1036800
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.] 200.0
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -96 95 Points: 192
PW_GRID| Bounds 2 -62 62 Points: 125
PW_GRID| Bounds 3 -62 62 Points: 125
PW_GRID| Volume element (a.u.^3) 0.3374E-02 Volume (a.u.^3) 10122.5019
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 375000.0 375360 374784
PW_GRID| G-Rays 1953.1 1955 1952
PW_GRID| Real Space Points 375000.0 375000 375000
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.] 66.7
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -54 53 Points: 108
PW_GRID| Bounds 2 -36 35 Points: 72
PW_GRID| Bounds 3 -36 35 Points: 72
PW_GRID| Volume element (a.u.^3) 0.1808E-01 Volume (a.u.^3) 10122.5019
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 69984.0 70308 69768
PW_GRID| G-Rays 648.0 651 646
PW_GRID| Real Space Points 69984.0 72576 67392
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.] 22.2
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -32 31 Points: 64
PW_GRID| Bounds 2 -22 22 Points: 45
PW_GRID| Bounds 3 -22 22 Points: 45
PW_GRID| Volume element (a.u.^3) 0.7811E-01 Volume (a.u.^3) 10122.5019
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 16200.0 16320 16128
PW_GRID| G-Rays 253.1 255 252
PW_GRID| Real Space Points 16200.0 16200 16200
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.] 7.4
PW_GRID| spherical cutoff: NO
PW_GRID| Bounds 1 -18 17 Points: 36
PW_GRID| Bounds 2 -12 11 Points: 24
PW_GRID| Bounds 3 -12 11 Points: 24
PW_GRID| Volume element (a.u.^3) 0.4882 Volume (a.u.^3) 10122.5019
PW_GRID| Grid span FULLSPACE
PW_GRID| Distribution Average Max Min
PW_GRID| G-Vectors 2592.0 2700 2520
PW_GRID| G-Rays 72.0 75 70
PW_GRID| Real Space Points 2592.0 2880 2304
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 -96 95 Points: 192
RS_GRID| Bounds 2 -62 62 Points: 125
RS_GRID| Bounds 3 -62 62 Points: 125
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 68.0 68 68
RS_GRID| Information for grid number 3
RS_GRID| Bounds 1 -54 53 Points: 108
RS_GRID| Bounds 2 -36 35 Points: 72
RS_GRID| Bounds 3 -36 35 Points: 72
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 4
RS_GRID| Bounds 1 -32 31 Points: 64
RS_GRID| Bounds 2 -22 22 Points: 45
RS_GRID| Bounds 3 -22 22 Points: 45
RS_GRID| Real space fully replicated
RS_GRID| Group size 1
RS_GRID| Information for grid number 5
RS_GRID| Bounds 1 -18 17 Points: 36
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
Number of electrons: 62
Number of occupied orbitals: 31
Number of molecular orbitals: 31
Number of orbital functions: 206
Number of independent orbital functions: 206
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: 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 0.481876E-01 -9.950335276090
2 0.287890E-01 -9.950767587033
3 0.584670E-04 -9.951022119391
4 0.305757E-07 -9.951022120379
Energy components [Hartree] Total Energy :: -9.951022120379
Band Energy :: -2.151712950685
Kinetic Energy :: 3.734637972089
Potential Energy :: -13.685660092468
Virial (-V/T) :: 3.664521218589
Core Energy :: -16.328405097265
XC Energy :: -2.049569810322
Coulomb Energy :: 8.426952787209
Total Pseudopotential Energy :: -20.121589759272
Local Pseudopotential Energy :: -22.311145307128
Nonlocal Pseudopotential Energy :: 2.189555547855
Confinement :: 0.585466899181
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.607819 -16.539585
1 1 4.000 -0.234019 -6.367979
Total Electron Density at R=0: 0.000550
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 0.427148E-01 -5.227811253113
2 0.218489E-01 -5.228672519307
3 0.666851E-04 -5.228969180638
4 0.102221E-07 -5.228969183366
Energy components [Hartree] Total Energy :: -5.228969183366
Band Energy :: -1.112012594120
Kinetic Energy :: 3.667652954033
Potential Energy :: -8.896622137400
Virial (-V/T) :: 2.425699009394
Core Energy :: -8.354438099696
XC Energy :: -1.430507543452
Coulomb Energy :: 4.555976459783
Total Pseudopotential Energy :: -12.054077133824
Local Pseudopotential Energy :: -12.576063923110
Nonlocal Pseudopotential Energy :: 0.521986789286
Confinement :: 0.319860800937
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 2.000 -0.418938 -11.399891
1 1 2.000 -0.137068 -3.729809
Total Electron Density at R=0: 0.015856
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 0.437545E-02 -0.424159432110
2 0.531356E-03 -0.424178438213
3 0.259176E-06 -0.424178722480
Energy components [Hartree] Total Energy :: -0.424178722480
Band Energy :: -0.199015229016
Kinetic Energy :: 0.464007633961
Potential Energy :: -0.888186356441
Virial (-V/T) :: 1.914163240935
Core Energy :: -0.479160803564
XC Energy :: -0.244352904054
Coulomb Energy :: 0.299334985138
Total Pseudopotential Energy :: -0.962295316385
Local Pseudopotential Energy :: -0.962295316385
Nonlocal Pseudopotential Energy :: 0.000000000000
Confinement :: 0.191268788606
Orbital energies State L Occupation Energy[a.u.] Energy[eV]
1 0 1.000 -0.199015 -5.415480
Total Electron Density at R=0: 0.242907
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 1.7 0.05446519 -77.2411186054 -7.72E+01
2 OT LS 0.30E+00 1.2 -79.3800153286
3 OT CG 0.30E+00 1.7 0.03380229 -80.1869461465 -2.95E+00
4 OT LS 0.44E+00 1.2 -81.7061588618
5 OT CG 0.44E+00 1.7 0.02386174 -81.8379619225 -1.65E+00
6 OT LS 0.40E+00 1.2 -82.5234017648
7 OT CG 0.40E+00 1.7 0.01658114 -82.5318871023 -6.94E-01
8 OT LS 0.46E+00 1.2 -82.9262574184
9 OT CG 0.46E+00 1.7 0.01124005 -82.9333038311 -4.01E-01
10 OT LS 0.45E+00 1.2 -83.1133600428
11 OT CG 0.45E+00 1.7 0.00780891 -83.1136263710 -1.80E-01
12 OT LS 0.48E+00 1.2 -83.2056287952
13 OT CG 0.48E+00 1.7 0.00546425 -83.2060288586 -9.24E-02
14 OT LS 0.45E+00 1.2 -83.2480280904
15 OT CG 0.45E+00 1.7 0.00373290 -83.2482865123 -4.23E-02
16 OT LS 0.48E+00 1.2 -83.2694130960
17 OT CG 0.48E+00 1.7 0.00261351 -83.2695035337 -2.12E-02
18 OT LS 0.49E+00 1.2 -83.2801790975
19 OT CG 0.49E+00 1.7 0.00191084 -83.2801863514 -1.07E-02
20 OT LS 0.50E+00 1.2 -83.2860392420
21 OT CG 0.50E+00 1.7 0.00146137 -83.2860432354 -5.86E-03
22 OT LS 0.57E+00 1.2 -83.2898651921
23 OT CG 0.57E+00 1.7 0.00115355 -83.2899163564 -3.87E-03
24 OT LS 0.50E+00 1.2 -83.2920088105
25 OT CG 0.50E+00 1.7 0.00085409 -83.2920462043 -2.13E-03
26 OT LS 0.49E+00 1.2 -83.2931823213
27 OT CG 0.49E+00 1.7 0.00061754 -83.2931832038 -1.14E-03
28 OT LS 0.50E+00 1.2 -83.2937881502
29 OT CG 0.50E+00 1.7 0.00044365 -83.2937883559 -6.05E-04
30 OT LS 0.50E+00 1.2 -83.2941031016
31 OT CG 0.50E+00 1.7 0.00031474 -83.2941031205 -3.15E-04
32 OT LS 0.50E+00 1.2 -83.2942605415
33 OT CG 0.50E+00 1.7 0.00022159 -83.2942605475 -1.57E-04
34 OT LS 0.49E+00 1.2 -83.2943369792
35 OT CG 0.49E+00 1.7 0.00015691 -83.2943370121 -7.65E-05
36 OT LS 0.51E+00 1.2 -83.2943771377
37 OT CG 0.51E+00 1.7 0.00011954 -83.2943772258 -4.02E-05
38 OT LS 0.51E+00 1.2 -83.2944004820
39 OT CG 0.51E+00 1.7 0.00009055 -83.2944004824 -2.33E-05
40 OT LS 0.52E+00 1.2 -83.2944140439
41 OT CG 0.52E+00 1.7 0.00006882 -83.2944140476 -1.36E-05
42 OT LS 0.50E+00 1.2 -83.2944215757
43 OT CG 0.50E+00 1.7 0.00004961 -83.2944215875 -7.54E-06
44 OT LS 0.49E+00 1.2 -83.2944254146
45 OT CG 0.49E+00 1.7 0.00003539 -83.2944254166 -3.83E-06
46 OT LS 0.50E+00 1.2 -83.2944274293
47 OT CG 0.50E+00 1.7 0.00002522 -83.2944274315 -2.01E-06
48 OT LS 0.50E+00 1.2 -83.2944284503
49 OT CG 0.50E+00 1.7 0.00001854 -83.2944284504 -1.02E-06
50 OT LS 0.52E+00 1.2 -83.2944290213
51 OT CG 0.52E+00 1.7 0.00001436 -83.2944290220 -5.72E-07
52 OT LS 0.51E+00 1.2 -83.2944293582
53 OT CG 0.51E+00 1.7 0.00001088 -83.2944293583 -3.36E-07
54 OT LS 0.52E+00 1.2 -83.2944295561
55 OT CG 0.52E+00 1.7 0.00000823 -83.2944295563 -1.98E-07
56 OT LS 0.53E+00 1.2 -83.2944296713
57 OT CG 0.53E+00 1.7 0.00000629 -83.2944296713 -1.15E-07
58 OT LS 0.52E+00 1.2 -83.2944297372
59 OT CG 0.52E+00 1.7 0.00000482 -83.2944297372 -6.60E-08
60 OT LS 0.50E+00 1.2 -83.2944297744
61 OT CG 0.50E+00 1.7 0.00000368 -83.2944297745 -3.72E-08
62 OT LS 0.52E+00 1.2 -83.2944297969
63 OT CG 0.52E+00 1.7 0.00000287 -83.2944297970 -2.25E-08
64 OT LS 0.56E+00 1.2 -83.2944298117
65 OT CG 0.56E+00 1.7 0.00000241 -83.2944298118 -1.48E-08
66 OT LS 0.60E+00 1.2 -83.2944298229
67 OT CG 0.60E+00 1.7 0.00000218 -83.2944298229 -1.11E-08
68 OT LS 0.60E+00 1.2 -83.2944298319
69 OT CG 0.60E+00 1.7 0.00000198 -83.2944298319 -9.05E-09
70 OT LS 0.58E+00 1.2 -83.2944298391
71 OT CG 0.58E+00 1.7 0.00000168 -83.2944298392 -7.21E-09
72 OT LS 0.57E+00 1.2 -83.2944298443
73 OT CG 0.57E+00 1.7 0.00000139 -83.2944298443 -5.13E-09
74 OT LS 0.56E+00 1.2 -83.2944298478
75 OT CG 0.56E+00 1.7 0.00000116 -83.2944298478 -3.47E-09
76 OT LS 0.55E+00 1.2 -83.2944298501
77 OT CG 0.55E+00 1.7 0.00000094 -83.2944298501 -2.38E-09
78 OT LS 0.53E+00 1.2 -83.2944298516
79 OT CG 0.53E+00 1.7 0.00000073 -83.2944298516 -1.50E-09
80 OT LS 0.52E+00 1.2 -83.2944298525
81 OT CG 0.52E+00 1.7 0.00000055 -83.2944298525 -8.91E-10
82 OT LS 0.52E+00 1.2 -83.2944298530
83 OT CG 0.52E+00 1.7 0.00000042 -83.2944298530 -5.01E-10
84 OT LS 0.52E+00 1.2 -83.2944298533
85 OT CG 0.52E+00 1.7 0.00000033 -83.2944298533 -2.92E-10
86 OT LS 0.57E+00 1.2 -83.2944298535
87 OT CG 0.57E+00 1.7 0.00000028 -83.2944298535 -1.99E-10
88 OT LS 0.56E+00 1.2 -83.2944298537
89 OT CG 0.56E+00 1.8 0.00000023 -83.2944298537 -1.35E-10
90 OT LS 0.57E+00 1.2 -83.2944298538
91 OT CG 0.57E+00 1.8 0.00000020 -83.2944298538 -9.86E-11
92 OT LS 0.50E+00 1.3 -83.2944298538
93 OT CG 0.50E+00 1.8 0.00000015 -83.2944298538 -6.39E-11
94 OT LS 0.54E+00 1.2 -83.2944298539
95 OT CG 0.54E+00 1.8 0.00000011 -83.2944298539 -3.81E-11
96 OT LS 0.53E+00 1.3 -83.2944298539
97 OT CG 0.53E+00 1.8 0.00000009 -83.2944298539 -1.94E-11
*** SCF run converged in 97 steps ***
Electronic density on regular grids: -61.6238879568 0.3761120432
Core density on regular grids: 11.9999999987 -50.0000000013
Hard and soft densities (Lebedev): -1355.7405482795 -1355.3644363495
Total Rho_soft + Rho1_hard - Rho1_soft -61.9999998867
Total charge density (r-space): -49.9999998880
Total Rho_soft + Rho0_soft (g-space): -0.0000000590
Overlap energy of the core charge distribution: 0.00000528328614
Self energy of the core charge distribution: -195.81392601758228
Core Hamiltonian energy: 57.48716496913691
Hartree energy: 142.56099011205882
Exchange-correlation energy: -25.29445769840902
Dispersion energy: -0.02857373410884
GAPW| Exc from hard and soft atomic rho1: -0.27615874027667
GAPW| local Eh = 1 center integrals: -61.92947402798233
Total energy: -83.29442985387730
outer SCF iter = 1 RMS gradient = 0.89E-07 energy = -83.2944298539
outer SCF loop converged in 1 iterations or 97 steps
!-----------------------------------------------------------------------------!
Mulliken Population Analysis
# Atom Element Kind Atomic population Net charge
1 S 1 5.691546 0.308454
2 C 2 4.144205 -0.144205
3 C 2 4.172097 -0.172097
4 C 2 4.052509 -0.052509
5 C 2 4.089318 -0.089318
6 H 3 0.938562 0.061438
7 C 2 4.240173 -0.240173
8 H 3 0.900834 0.099166
9 H 3 0.900743 0.099257
10 S 1 5.700531 0.299469
11 C 2 4.183910 -0.183910
12 C 2 4.153220 -0.153220
13 C 2 4.063296 -0.063296
14 C 2 4.102356 -0.102356
15 H 3 0.919663 0.080337
16 C 2 4.207351 -0.207351
17 H 3 0.908939 0.091061
18 H 3 0.927353 0.072647
19 H 3 0.944390 0.055610
20 H 3 0.948868 0.051132
21 H 3 0.901177 0.098823
22 H 3 0.908957 0.091043
# Total charge 62.000000 0.000000
!-----------------------------------------------------------------------------!
!-----------------------------------------------------------------------------!
Hirshfeld Charges
#Atom Element Kind Ref Charge Population Net charge
1 S 1 6.000 6.314 -0.314
2 C 2 4.000 3.916 0.084
3 C 2 4.000 4.321 -0.321
4 C 2 4.000 4.019 -0.019
5 C 2 4.000 4.453 -0.453
6 H 3 1.000 0.549 0.451
7 C 2 4.000 5.146 -1.146
8 H 3 1.000 0.550 0.450
9 H 3 1.000 0.550 0.450
10 S 1 6.000 6.376 -0.376
11 C 2 4.000 4.354 -0.354
12 C 2 4.000 3.896 0.104
13 C 2 4.000 4.013 -0.013
14 C 2 4.000 4.415 -0.415
15 H 3 1.000 0.544 0.456
16 C 2 4.000 5.245 -1.245
17 H 3 1.000 0.553 0.447
18 H 3 1.000 0.560 0.440
19 H 3 1.000 0.539 0.461
20 H 3 1.000 0.539 0.461
21 H 3 1.000 0.550 0.450
22 H 3 1.000 0.553 0.447
Total Charge 0.044
!-----------------------------------------------------------------------------!
Eigenvalues of the occupied subspace spin 1
---------------------------------------------
-0.79072881 -0.76931304 -0.69101424 -0.67683763
-0.66234502 -0.62621245 -0.59757605 -0.58416831
-0.52613789 -0.49800564 -0.46506637 -0.44632040
-0.42440771 -0.39336066 -0.36879536 -0.36666617
-0.36481545 -0.36012958 -0.34318822 -0.32973949
-0.31889968 -0.31651150 -0.31110624 -0.30310989
-0.29663358 -0.28370486 -0.27178163 -0.23118731
-0.20337899 -0.20124969 -0.16480233
Fermi Energy [eV] : -4.484500
Lowest Eigenvalues of the unoccupied subspace spin 1
-----------------------------------------------------
Reached convergence in 69 iterations
-0.06040597
HOMO - LUMO gap [eV] : 2.840770
ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -83.294429853877304
-------------------------------------------------------------------------------
- -
- DBCSR STATISTICS -
- -
-------------------------------------------------------------------------------
COUNTER TOTAL BLAS SMM ACC
flops 31 x 1 x 31 3844 0.0% 100.0% 0.0%
flops 31 x 1 x 46 5704 0.0% 100.0% 0.0%
flops 31 x 1 x 49 6076 0.0% 100.0% 0.0%
flops 31 x 1 x 54 6696 0.0% 100.0% 0.0%
flops 1 x 1 x 46 12420 0.0% 100.0% 0.0%
flops 1 x 1 x 49 13230 0.0% 100.0% 0.0%
flops 1 x 1 x 54 14580 0.0% 100.0% 0.0%
flops 103 x 1 x 31 25544 0.0% 100.0% 0.0%
flops 32 x 1 x 32 71680 0.0% 100.0% 0.0%
flops 32 x 1 x 46 103040 0.0% 100.0% 0.0%
flops 32 x 1 x 49 109760 0.0% 100.0% 0.0%
flops 32 x 1 x 54 120960 0.0% 100.0% 0.0%
flops 32 x 32 x 46 188416 0.0% 100.0% 0.0%
flops 32 x 32 x 49 200704 0.0% 100.0% 0.0%
flops 32 x 32 x 54 221184 0.0% 100.0% 0.0%
flops 103 x 1 x 32 461440 0.0% 100.0% 0.0%
flops 103 x 1 x 46 663320 0.0% 100.0% 0.0%
flops 5 x 1 x 5 705000 0.0% 100.0% 0.0%
flops 103 x 1 x 49 706580 0.0% 100.0% 0.0%
flops 103 x 1 x 54 778680 0.0% 100.0% 0.0%
flops 103 x 32 x 46 1212928 0.0% 100.0% 0.0%
flops 103 x 32 x 49 1292032 0.0% 100.0% 0.0%
flops 103 x 32 x 54 1423872 0.0% 100.0% 0.0%
flops 5 x 1 x 13 2199600 0.0% 100.0% 0.0%
flops 13 x 1 x 5 2199600 0.0% 100.0% 0.0%
flops 13 x 1 x 13 6862752 0.0% 100.0% 0.0%
flops 5 x 5 x 31 8354500 0.0% 100.0% 0.0%
flops 31 x 31 x 46 21660940 0.0% 100.0% 0.0%
flops 31 x 31 x 49 23073610 0.0% 100.0% 0.0%
flops 5 x 13 x 31 23696400 0.0% 100.0% 0.0%
flops 13 x 5 x 31 23696400 0.0% 100.0% 0.0%
flops 5 x 31 x 5 23715000 0.0% 100.0% 0.0%
flops 31 x 31 x 54 25428060 0.0% 100.0% 0.0%
flops 103 x 31 x 46 29375600 0.0% 100.0% 0.0%
flops 103 x 31 x 49 31291400 0.0% 100.0% 0.0%
flops 31 x 31 x 31 31638042 0.0% 100.0% 0.0%
flops 103 x 31 x 54 34484400 0.0% 100.0% 0.0%
flops 5 x 31 x 13 73990800 0.0% 100.0% 0.0%
flops 13 x 31 x 5 73990800 0.0% 100.0% 0.0%
flops 13 x 13 x 31 80093832 0.0% 100.0% 0.0%
flops 103 x 31 x 31 134616880 0.0% 100.0% 0.0%
flops 13 x 31 x 13 230851296 0.0% 100.0% 0.0%
flops inhomo. stacks 66036002 100.0% 0.0% 0.0%
flops total 955.603604E+06 6.9% 93.1% 0.0%
flops max/rank 494.024096E+06 9.4% 90.6% 0.0%
matmuls inhomo. stacks 1434 100.0% 0.0% 0.0%
matmuls total 171625 0.8% 99.2% 0.0%
number of processed stacks 17079 8.4% 91.6% 0.0%
average stack size 1.0 10.9 0.0
marketing flops 1.077985E+09
-------------------------------------------------------------------------------
# multiplications 2481
max memory usage/rank 379.727872E+06
# max total images/rank 2
# max 3D layers 1
# MPI messages exchanged 99240
MPI messages size (bytes):
total size 554.976128E+06
min size 0.000000E+00
max size 46.968000E+03
average size 5.592263E+03
MPI breakdown and total messages size (bytes):
size <= 128 74729 15280
128 < size <= 8192 6909 22137728
8192 < size <= 32768 8458 144788336
32768 < size <= 131072 9144 388034784
131072 < size <= 4194304 0 0
4194304 < size <= 16777216 0 0
16777216 < size 0 0
-------------------------------------------------------------------------------
*** WARNING in dbcsr_mm.F:309 :: Using a non-square number of MPI ranks ***
*** might lead to poor performance. Used ranks: 8 Suggested: 9 16 ***
-------------------------------------------------------------------------------
- -
- DBCSR MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 174
MP_Bcast 43 12.
MP_Allreduce 12515 8.
MP_Alltoall 8879 1383.
MP_Wait 99240
MP_ISend 36514 3167.
MP_IRecv 35480 2372.
MP_Memory 124152
-------------------------------------------------------------------------------
MEMORY| Estimated peak process memory [MiB] 363
-------------------------------------------------------------------------------
---- MULTIGRID INFO ----
-------------------------------------------------------------------------------
count for grid 1: 92872 cutoff [a.u.] 200.00
count for grid 2: 67148 cutoff [a.u.] 66.67
count for grid 3: 50369 cutoff [a.u.] 22.22
count for grid 4: 38863 cutoff [a.u.] 7.41
total gridlevel count : 249252
-------------------------------------------------------------------------------
- -
- MESSAGE PASSING PERFORMANCE -
- -
-------------------------------------------------------------------------------
ROUTINE CALLS AVE VOLUME [Bytes]
MP_Group 5
MP_Bcast 10539 59772.
MP_Allreduce 22732 5031.
MP_Sync 44
MP_Alltoall 1004 10409609.
MP_SendRecv 1196 122082.
MP_ISendRecv 3129 244416.
MP_Wait 4859
MP_comm_split 40
MP_ISend 1038 2833333.
MP_IRecv 1038 2833333.
MP_Recv 15 13184.
MP_Write_All 2 627480.
-------------------------------------------------------------------------------
-------------------------------------------------------------------------------
- -
- 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
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
Grimme, S; Ehrlich, S; Goerigk, L.
JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011).
Effect of the damping function in dispersion corrected density functional theory.
https://dx.doi.org/10.1002/jcc.21759
Grimme, S; Antony, J; Ehrlich, S; Krieg, H.
JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010).
A consistent and accurate ab initio parametrization of density
functional dispersion correction (DFT-D) for the 94 elements H-Pu.
https://dx.doi.org/10.1063/1.3382344
VandeVondele, J; Hutter, J.
JOURNAL OF CHEMICAL PHYSICS, 127 (11), 114105 (2007).
Gaussian basis sets for accurate calculations on molecular systems in
gas and condensed phases.
https://dx.doi.org/10.1063/1.2770708
Krack, M.
THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005).
Pseudopotentials for H to Kr optimized for gradient-corrected
exchange-correlation functionals.
https://dx.doi.org/10.1007/s00214-005-0655-y
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
Zhang, YK; Yang, WT.
PHYSICAL REVIEW LETTERS, 80 (4), 890-890 (1998).
Comment on Generalized gradient approximation made simple.
https://dx.doi.org/10.1103/PhysRevLett.80.890
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 0.021 0.048 146.119 146.170
qs_energies 1 2.0 0.000 0.000 145.022 145.078
scf_env_do_scf 1 3.0 0.000 0.001 142.152 142.203
scf_env_do_scf_inner_loop 97 4.0 0.008 0.033 140.471 140.521
qs_ks_update_qs_env 98 5.0 0.001 0.001 93.906 93.962
rebuild_ks_matrix 97 6.0 0.000 0.000 93.895 93.951
qs_ks_build_kohn_sham_matrix 97 7.0 0.023 0.032 93.895 93.950
pw_transfer 1135 9.0 0.106 0.116 57.935 58.130
fft_wrap_pw1pw2 844 9.9 0.016 0.018 55.260 55.438
fft_wrap_pw1pw2_200 396 10.8 6.237 6.372 51.214 51.550
qs_rho_update_rho 98 5.0 0.001 0.001 47.762 47.781
calculate_rho_elec 98 6.0 5.721 5.882 46.444 46.470
fft3d_ps 844 11.9 23.869 24.072 39.083 39.444
density_rs2pw 98 7.0 0.012 0.012 38.657 39.098
rs_pw_transfer 793 9.1 0.027 0.034 27.754 28.473
qs_vxc_create 97 8.0 0.002 0.002 25.030 25.040
prepare_gapw_den 97 8.0 0.002 0.002 24.014 24.114
put_rho0_on_grid 97 9.0 0.342 0.437 21.828 21.923
xc_rho_set_and_dset_create 97 10.0 0.909 0.962 21.374 21.459
xc_functional_eval 873 10.2 0.003 0.003 15.213 15.477
pbe_lda_eval 873 11.2 15.210 15.474 15.210 15.474
sum_up_and_integrate 49 8.0 0.270 0.290 15.447 15.457
integrate_v_rspace 49 9.0 2.310 2.360 15.177 15.191
xc_vxc_pw_create 49 9.0 1.102 1.168 14.471 14.476
rs_pw_transfer_RS2PW_200 199 9.9 9.474 9.824 13.058 13.557
potential_pw2rs 49 10.0 0.028 0.032 12.771 12.787
rs_pw_transfer_PW2RS_200 147 10.7 6.957 7.029 11.147 11.440
xc_exc_calc 48 9.0 0.073 0.073 10.558 10.563
integrate_vhg0_rspace 97 8.0 0.138 0.163 9.509 9.528
yz_to_x 548 12.6 5.644 5.741 8.657 8.838
pw_poisson_solve 97 8.0 4.144 4.220 6.732 6.744
x_to_yz 296 13.5 4.502 4.574 6.520 6.649
pw_gather_p 548 11.6 5.472 5.800 5.472 5.800
mp_waitany 1038 11.2 4.750 5.672 4.750 5.672
rs_grid_zero 743 8.6 5.341 5.545 5.341 5.545
pw_nn_compose_r 584 10.7 4.558 4.651 5.140 5.301
mp_alltoall_z22v 844 13.9 5.030 5.286 5.030 5.286
pw_copy 681 10.0 4.399 4.585 4.399 4.585
pw_scatter_p 296 12.5 4.026 4.271 4.026 4.271
pw_axpy 595 8.0 3.183 3.343 3.183 3.343
fft_wrap_pw1pw2_70 149 11.0 0.322 0.349 3.074 3.254
mp_waitall_1 103061 12.9 2.523 3.241 2.523 3.241
pw_zero 635 10.3 2.882 2.962 2.882 2.962
-------------------------------------------------------------------------------
The number of warnings for this run is : 1
-------------------------------------------------------------------------------
**** **** ****** ** PROGRAM ENDED AT 2019-12-28 16:23:43.812
***** ** *** *** ** PROGRAM RAN ON physchem-System-Product-Name
** **** ****** PROGRAM RAN BY physchem
***** ** ** ** ** PROGRAM PROCESS ID 17134
**** ** ******* ** PROGRAM STOPPED IN /home/physchem/Desktop/H_L