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 ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... 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 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