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