diff --git a/.gitignore b/.gitignore index 7d4e30c72da9f0161314df20f0dfdfd9658b035f..e79b28959bbdf84133a8b3cc8af4b581ae744ded 100644 --- a/.gitignore +++ b/.gitignore @@ -1,4 +1,6 @@ -cp2kparser.egg-info *.pyc -nomadtoolkit/nomadtoolkit/metaviewer/frontend/static/frontend/node_modules -nomadtoolkit/nomadtoolkit/metaviewer/frontend/static/frontend/bower_components +*.inp +*.wfn +test/examples/BASIS_SET +test/examples/GTH_POTENTIALS +parser/parser-cp2k/cp2kparser.egg-info diff --git a/test/examples/Si_bulk8-RESTART.wfn b/test/examples/Si_bulk8-RESTART.wfn deleted file mode 100644 index 51352fc1f4e1c3dd50ec6357065b7910a8139073..0000000000000000000000000000000000000000 Binary files a/test/examples/Si_bulk8-RESTART.wfn and /dev/null differ diff --git a/test/examples/Si_bulk8-RESTART.wfn.bak-1 b/test/examples/Si_bulk8-RESTART.wfn.bak-1 deleted file mode 100644 index 51352fc1f4e1c3dd50ec6357065b7910a8139073..0000000000000000000000000000000000000000 Binary files a/test/examples/Si_bulk8-RESTART.wfn.bak-1 and /dev/null differ diff --git a/test/examples/Si_bulk_energy_force.inp b/test/examples/Si_bulk_energy_force.inp deleted file mode 100644 index 316166b6378a55f01a6770fcfa47cfdac5a23077..0000000000000000000000000000000000000000 --- a/test/examples/Si_bulk_energy_force.inp +++ /dev/null @@ -1,63 +0,0 @@ -&GLOBAL - PROJECT Si_bulk8 - RUN_TYPE ENERGY_FORCE - PRINT_LEVEL MEDIUM -&END GLOBAL -&FORCE_EVAL - METHOD Quickstep - &SUBSYS - &KIND Si - ELEMENT Si - BASIS_SET DZVP-GTH-PADE - POTENTIAL GTH-PADE-q4 - &END KIND - &CELL - A 5.430697500 0.000000000 0.000000000 - B 0.000000000 5.430697500 0.000000000 - C 0.000000000 0.000000000 5.430697500 - &END CELL - &COORD - Si 0.000000000 0.000000000 0.000000000 - Si 0.000000000 2.715348700 2.715348700 - Si 2.715348700 2.715348700 0.000000000 - Si 2.715348700 0.000000000 2.715348700 - Si 4.073023100 1.357674400 4.073023100 - Si 1.357674400 1.357674400 1.357674400 - Si 1.357674400 4.073023100 4.073023100 - Si 4.073023100 4.073023100 1.357674400 - &END COORD - &END SUBSYS - &DFT - BASIS_SET_FILE_NAME BASIS_SET - POTENTIAL_FILE_NAME GTH_POTENTIALS - &QS - EPS_DEFAULT 1.0E-10 - &END QS - &MGRID - NGRIDS 4 - CUTOFF 300 - REL_CUTOFF 60 - &END MGRID - &XC - &XC_FUNCTIONAL PADE - &END XC_FUNCTIONAL - &END XC - &SCF - SCF_GUESS ATOMIC - EPS_SCF 1.0E-7 - MAX_SCF 300 - &DIAGONALIZATION ON - ALGORITHM STANDARD - &END DIAGONALIZATION - &MIXING T - METHOD BROYDEN_MIXING - ALPHA 0.4 - NBROYDEN 8 - &END MIXING - &END SCF - &END DFT - &PRINT - &FORCES ON - &END FORCES - &END PRINT -&END FORCE_EVAL diff --git a/test/examples/Si_bulk_energy_force.out b/test/examples/Si_bulk_energy_force.out deleted file mode 100644 index 70c39df421ca7436e080e8344313e0a8be3bdc6c..0000000000000000000000000000000000000000 --- a/test/examples/Si_bulk_energy_force.out +++ /dev/null @@ -1,760 +0,0 @@ - DBCSR| Multiplication driver SMM - DBCSR| Multrec recursion limit 512 - DBCSR| Multiplication stack size 1000 - DBCSR| Multiplication size stacks 3 - DBCSR| Use subcommunicators T - DBCSR| Use MPI combined types F - DBCSR| Use MPI memory allocation T - DBCSR| Use Communication thread T - DBCSR| Communication thread load 87 - - - **** **** ****** ** PROGRAM STARTED AT 2016-02-04 10:13:38.137 - ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70 - ** **** ****** PROGRAM STARTED BY lauri - ***** ** ** ** ** PROGRAM PROCESS ID 30677 - **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l - ab-base/parsers/cp2k/test/examples - - CP2K| version string: CP2K version 2.6.2 - CP2K| source code revision number: svn:15893 - CP2K| is freely available from http://www.cp2k.org/ - CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200 - CP2K| Program compiled on lauri-Lenovo-Z50-70 - CP2K| Program compiled for Linux-x86-64-gfortran_basic - CP2K| Input file name Si_bulk_energy_force.inp - - GLOBAL| Force Environment number 1 - GLOBAL| Basis set file name BASIS_SET - GLOBAL| Geminal file name BASIS_GEMINAL - GLOBAL| Potential file name GTH_POTENTIALS - GLOBAL| MM Potential file name MM_POTENTIAL - GLOBAL| Coordinate file name __STD_INPUT__ - GLOBAL| Method name CP2K - GLOBAL| Project name Si_bulk8 - GLOBAL| Preferred FFT library FFTW3 - GLOBAL| Preferred diagonalization lib. SL - GLOBAL| Run type ENERGY_FORCE - GLOBAL| All-to-all communication in single precision F - GLOBAL| FFTs using library dependent lengths F - GLOBAL| Global print level MEDIUM - GLOBAL| Total number of message passing processes 1 - GLOBAL| Number of threads for this process 1 - GLOBAL| This output is from process 0 - - MEMORY| system memory details [Kb] - MEMORY| rank 0 min max average - MEMORY| MemTotal 8070384 8070384 8070384 8070384 - MEMORY| MemFree 1463328 1463328 1463328 1463328 - MEMORY| Buffers 870024 870024 870024 870024 - MEMORY| Cached 3864964 3864964 3864964 3864964 - MEMORY| Slab 674124 674124 674124 674124 - MEMORY| SReclaimable 635132 635132 635132 635132 - MEMORY| MemLikelyFree 6833448 6833448 6833448 6833448 - - - *** 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]: 160.165 - CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431 - CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431 - CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431 - CELL_TOP| Angle (b,c), alpha [degree]: 90.000 - CELL_TOP| Angle (a,c), beta [degree]: 90.000 - CELL_TOP| Angle (a,b), gamma [degree]: 90.000 - CELL_TOP| Numerically orthorhombic: YES - - GENERATE| Preliminary Number of Bonds generated: 0 - GENERATE| Achieved consistency in connectivity generation. - - CELL| Volume [angstrom^3]: 160.165 - CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431 - CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431 - CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431 - 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]: 160.165 - CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431 - CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431 - CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431 - 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 - 2014) ** - ** ** - ******************************************************************************* - - 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| PADE: - FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996) - - QS| Method: GPW - 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.]: 30.0 - QS| Consistent realspace mapping and integration - QS| Interaction thresholds: eps_pgf_orb: 1.0E-05 - QS| eps_filter_matrix: 0.0E+00 - QS| eps_core_charge: 1.0E-12 - QS| eps_rho_gspace: 1.0E-10 - QS| eps_rho_rspace: 1.0E-10 - QS| eps_gvg_rspace: 1.0E-05 - QS| eps_ppl: 1.0E-02 - QS| eps_ppnl: 1.0E-07 - - - ATOMIC KIND INFORMATION - - 1. Atomic kind: Si Number of atoms: 8 - - Orbital Basis Set DZVP-GTH-PADE - - Number of orbital shell sets: 2 - Number of orbital shells: 5 - Number of primitive Cartesian functions: 5 - 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 3s 1.203242 0.269412 - 0.468841 -0.102290 - 0.167986 -0.147195 - 0.057562 -0.015996 - - 1 2 4s 1.203242 0.000000 - 0.468841 0.000000 - 0.167986 0.000000 - 0.057562 0.083755 - - 1 3 4px 1.203242 0.085242 - 0.468841 -0.143473 - 0.167986 -0.083408 - 0.057562 -0.014565 - 1 3 4py 1.203242 0.085242 - 0.468841 -0.143473 - 0.167986 -0.083408 - 0.057562 -0.014565 - 1 3 4pz 1.203242 0.085242 - 0.468841 -0.143473 - 0.167986 -0.083408 - 0.057562 -0.014565 - - 1 4 5px 1.203242 0.000000 - 0.468841 0.000000 - 0.167986 0.000000 - 0.057562 0.040189 - 1 4 5py 1.203242 0.000000 - 0.468841 0.000000 - 0.167986 0.000000 - 0.057562 0.040189 - 1 4 5pz 1.203242 0.000000 - 0.468841 0.000000 - 0.167986 0.000000 - 0.057562 0.040189 - - 2 1 3dx2 0.450000 0.406941 - 2 1 3dxy 0.450000 0.704842 - 2 1 3dxz 0.450000 0.704842 - 2 1 3dy2 0.450000 0.406941 - 2 1 3dyz 0.450000 0.704842 - 2 1 3dz2 0.450000 0.406941 - - Potential information for GTH-PADE-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: 2.582645 - Electronic configuration (s p d ...): 2 2 - - Parameters of the local part of the GTH pseudopotential: - - rloc C1 C2 C3 C4 - 0.440000 -7.336103 - - Parameters of the non-local part of the GTH pseudopotential: - - l r(l) h(i,j,l) - - 0 0.422738 5.906928 -1.261894 - -1.261894 3.258196 - 1 0.484278 2.727013 - - - MOLECULE KIND INFORMATION - - - All atoms are their own molecule, skipping detailed information - - - TOTAL NUMBERS AND MAXIMUM NUMBERS - - Total number of - Atomic kinds: 1 - - Atoms: 8 - - Shell sets: 16 - - Shells: 40 - - Primitive Cartesian functions: 40 - - Cartesian basis functions: 112 - - Spherical basis functions: 104 - - Maximum angular momentum of- Orbital basis functions: 2 - - Local part of the GTH pseudopotential: 0 - - 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 Si 14 0.000000 0.000000 0.000000 4.00 28.0855 - 2 1 Si 14 0.000000 2.715349 2.715349 4.00 28.0855 - 3 1 Si 14 2.715349 2.715349 0.000000 4.00 28.0855 - 4 1 Si 14 2.715349 0.000000 2.715349 4.00 28.0855 - 5 1 Si 14 4.073023 1.357674 4.073023 4.00 28.0855 - 6 1 Si 14 1.357674 1.357674 1.357674 4.00 28.0855 - 7 1 Si 14 1.357674 4.073023 4.073023 4.00 28.0855 - 8 1 Si 14 4.073023 4.073023 1.357674 4.00 28.0855 - - - - - SCF PARAMETERS Density guess: ATOMIC - -------------------------------------------------------- - max_scf: 300 - 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 - -------------------------------------------------------- - Mixing method: BROYDEN_MIXING - charge density mixing in g-space - -------------------------------------------------------- - No outer SCF - - PW_GRID| Information for grid number 1 - PW_GRID| Cutoff [a.u.] 150.0 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -30 29 Points: 60 - PW_GRID| Bounds 2 -30 29 Points: 60 - PW_GRID| Bounds 3 -30 29 Points: 60 - PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451 - PW_GRID| Grid span FULLSPACE - - PW_GRID| Information for grid number 2 - PW_GRID| Cutoff [a.u.] 50.0 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -18 17 Points: 36 - PW_GRID| Bounds 2 -18 17 Points: 36 - PW_GRID| Bounds 3 -18 17 Points: 36 - PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451 - PW_GRID| Grid span FULLSPACE - - PW_GRID| Information for grid number 3 - PW_GRID| Cutoff [a.u.] 16.7 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -10 9 Points: 20 - PW_GRID| Bounds 2 -10 9 Points: 20 - PW_GRID| Bounds 3 -10 9 Points: 20 - PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451 - PW_GRID| Grid span FULLSPACE - - PW_GRID| Information for grid number 4 - PW_GRID| Cutoff [a.u.] 5.6 - PW_GRID| spherical cutoff: NO - PW_GRID| Bounds 1 -6 5 Points: 12 - PW_GRID| Bounds 2 -6 5 Points: 12 - PW_GRID| Bounds 3 -6 5 Points: 12 - PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451 - PW_GRID| Grid span FULLSPACE - - POISSON| Solver PERIODIC - POISSON| Periodicity XYZ - - RS_GRID| Information for grid number 1 - RS_GRID| Bounds 1 -30 29 Points: 60 - RS_GRID| Bounds 2 -30 29 Points: 60 - RS_GRID| Bounds 3 -30 29 Points: 60 - - RS_GRID| Information for grid number 2 - RS_GRID| Bounds 1 -18 17 Points: 36 - RS_GRID| Bounds 2 -18 17 Points: 36 - RS_GRID| Bounds 3 -18 17 Points: 36 - - RS_GRID| Information for grid number 3 - RS_GRID| Bounds 1 -10 9 Points: 20 - RS_GRID| Bounds 2 -10 9 Points: 20 - RS_GRID| Bounds 3 -10 9 Points: 20 - - RS_GRID| Information for grid number 4 - RS_GRID| Bounds 1 -6 5 Points: 12 - RS_GRID| Bounds 2 -6 5 Points: 12 - RS_GRID| Bounds 3 -6 5 Points: 12 - - DISTRIBUTION OF THE PARTICLES (ROWS) - Process row Number of particles Number of matrix rows - 0 8 -1 - Sum 8 -1 - - DISTRIBUTION OF THE PARTICLES (COLUMNS) - Process col Number of particles Number of matrix columns - 0 8 -1 - Sum 8 -1 - - DISTRIBUTION OF THE NEIGHBOR LISTS - Total number of particle pairs: 2952 - Total number of matrix elements: 498888 - Average number of particle pairs: 2952 - Maximum number of particle pairs: 2952 - Average number of matrix element: 498888 - Maximum number of matrix elements: 498888 - - - DISTRIBUTION OF THE OVERLAP MATRIX - Number of non-zero blocks: 36 - Percentage non-zero blocks: 100.00 - Average number of blocks per CPU: 36 - Maximum number of blocks per CPU: 36 - Average number of matrix elements per CPU: 6094 - Maximum number of matrix elements per CPU: 6094 - - Number of electrons: 32 - Number of occupied orbitals: 16 - Number of molecular orbitals: 16 - - Number of orbital functions: 104 - Number of independent orbital functions: 104 - - 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: Si - - Electronic structure - Total number of core electrons 10.00 - Total number of valence electrons 4.00 - Total number of electrons 14.00 - Multiplicity not specified - S [ 2.00 2.00] 2.00 - P [ 6.00] 2.00 - - - ******************************************************************************* - Iteration Convergence Energy [au] - ******************************************************************************* - 1 0.191310 -3.618313869735 - 2 0.731569E-01 -3.691159009622 - 3 0.405574E-02 -3.699900512584 - 4 0.328704E-02 -3.699908407293 - 5 0.320845E-02 -3.699909118998 - 6 0.316809E-02 -3.699909477757 - 7 0.331859E-05 -3.699923449535 - 8 0.110258E-06 -3.699923449550 - - Energy components [Hartree] Total Energy :: -3.699923449550 - Band Energy :: -1.012729790251 - Kinetic Energy :: 1.397012768229 - Potential Energy :: -5.096936217779 - Virial (-V/T) :: 3.648453567279 - Core Energy :: -5.703543362687 - XC Energy :: -0.980691562795 - Coulomb Energy :: 2.984311475932 - Total Pseudopotential Energy :: -7.145739758818 - Local Pseudopotential Energy :: -7.987908627736 - Nonlocal Pseudopotential Energy :: 0.842168868918 - Confinement :: 0.451836279031 - - Orbital energies State L Occupation Energy[a.u.] Energy[eV] - - 1 0 2.000 -0.378230 -10.292155 - - 1 1 2.000 -0.128135 -3.486734 - - Re-scaling the density matrix to get the right number of electrons - # Electrons Trace(P) Scaling factor - 32 31.129 1.028 - - - SCF WAVEFUNCTION OPTIMIZATION - - Step Update method Time Convergence Total energy Change - ------------------------------------------------------------------------------ - - Trace(PS): 32.0000000000 - Electronic density on regular grids: -31.9999999982 0.0000000018 - Core density on regular grids: 31.9999999939 -0.0000000061 - Total charge density on r-space grids: -0.0000000043 - Total charge density g-space grids: -0.0000000043 - - 1 NoMix/Diag. 0.40E+00 0.8 0.75558724 -32.2320848878 -3.22E+01 - - Trace(PS): 32.0000000000 - Electronic density on regular grids: -31.9999999956 0.0000000044 - Core density on regular grids: 31.9999999939 -0.0000000061 - Total charge density on r-space grids: -0.0000000017 - Total charge density g-space grids: -0.0000000017 - - 2 Broy./Diag. 0.40E+00 1.4 0.05667976 -31.1418135481 1.09E+00 - - Trace(PS): 32.0000000000 - Electronic density on regular grids: -31.9999999907 0.0000000093 - Core density on regular grids: 31.9999999939 -0.0000000061 - Total charge density on r-space grids: 0.0000000033 - Total charge density g-space grids: 0.0000000033 - - 3 Broy./Diag. 0.40E+00 1.3 0.09691469 -31.1974003416 -5.56E-02 - - Trace(PS): 32.0000000000 - Electronic density on regular grids: -31.9999999897 0.0000000103 - Core density on regular grids: 31.9999999939 -0.0000000061 - Total charge density on r-space grids: 0.0000000042 - Total charge density g-space grids: 0.0000000042 - - 4 Broy./Diag. 0.40E+00 1.4 0.00245608 -31.3378474040 -1.40E-01 - - Trace(PS): 32.0000000000 - Electronic density on regular grids: -31.9999999888 0.0000000112 - Core density on regular grids: 31.9999999939 -0.0000000061 - Total charge density on r-space grids: 0.0000000051 - Total charge density g-space grids: 0.0000000051 - - 5 Broy./Diag. 0.40E+00 1.4 0.00235460 -31.3009654398 3.69E-02 - - Trace(PS): 32.0000000000 - Electronic density on regular grids: -31.9999999888 0.0000000112 - Core density on regular grids: 31.9999999939 -0.0000000061 - Total charge density on r-space grids: 0.0000000051 - Total charge density g-space grids: 0.0000000051 - - 6 Broy./Diag. 0.40E+00 1.4 0.00007565 -31.2972158934 3.75E-03 - - Trace(PS): 32.0000000000 - Electronic density on regular grids: -31.9999999889 0.0000000111 - Core density on regular grids: 31.9999999939 -0.0000000061 - Total charge density on r-space grids: 0.0000000050 - Total charge density g-space grids: 0.0000000050 - - 7 Broy./Diag. 0.40E+00 1.4 0.00009004 -31.2977293749 -5.13E-04 - - Trace(PS): 32.0000000000 - Electronic density on regular grids: -31.9999999889 0.0000000111 - Core density on regular grids: 31.9999999939 -0.0000000061 - Total charge density on r-space grids: 0.0000000051 - Total charge density g-space grids: 0.0000000051 - - 8 Broy./Diag. 0.40E+00 1.4 0.00000186 -31.2978454163 -1.16E-04 - - Trace(PS): 32.0000000000 - Electronic density on regular grids: -31.9999999889 0.0000000111 - Core density on regular grids: 31.9999999939 -0.0000000061 - Total charge density on r-space grids: 0.0000000051 - Total charge density g-space grids: 0.0000000051 - - 9 Broy./Diag. 0.40E+00 1.4 0.00000252 -31.2978835492 -3.81E-05 - - Trace(PS): 32.0000000000 - Electronic density on regular grids: -31.9999999889 0.0000000111 - Core density on regular grids: 31.9999999939 -0.0000000061 - Total charge density on r-space grids: 0.0000000051 - Total charge density g-space grids: 0.0000000051 - - 10 Broy./Diag. 0.40E+00 1.4 5.6405E-09 -31.2978852054 -1.66E-06 - - *** SCF run converged in 10 steps *** - - - Electronic density on regular grids: -31.9999999889 0.0000000111 - Core density on regular grids: 31.9999999939 -0.0000000061 - Total charge density on r-space grids: 0.0000000051 - Total charge density g-space grids: 0.0000000051 - - Overlap energy of the core charge distribution: 0.00000000005320 - Self energy of the core charge distribution: -82.06393942512820 - Core Hamiltonian energy: 18.06858429706012 - Hartree energy: 42.41172824581675 - Exchange-correlation energy: -9.71425832315954 - - Total energy: -31.29788520535767 - - - MULLIKEN POPULATION ANALYSIS - - # Atom Element Kind Atomic population Net charge - 1 Si 1 4.000000 -0.000000 - 2 Si 1 4.000000 0.000000 - 3 Si 1 4.000000 0.000000 - 4 Si 1 4.000000 0.000000 - 5 Si 1 4.000000 0.000000 - 6 Si 1 4.000000 -0.000000 - 7 Si 1 4.000000 0.000000 - 8 Si 1 4.000000 0.000000 - # Total charge 32.000000 -0.000000 - - - !-----------------------------------------------------------------------------! - Hirschfeld Charges - - #Atom Element Kind Ref Charge Population Net charge - 1 Si 1 4.000 4.000 -0.000 - 2 Si 1 4.000 4.000 -0.000 - 3 Si 1 4.000 4.000 -0.000 - 4 Si 1 4.000 4.000 -0.000 - 5 Si 1 4.000 4.000 -0.000 - 6 Si 1 4.000 4.000 0.000 - 7 Si 1 4.000 4.000 -0.000 - 8 Si 1 4.000 4.000 -0.000 - - Total Charge -0.000 - !-----------------------------------------------------------------------------! - - Trace(PS): 32.0000000000 - Electronic density on regular grids: -31.9999999889 0.0000000111 - Core density on regular grids: 31.9999999939 -0.0000000061 - Total charge density on r-space grids: 0.0000000051 - Total charge density g-space grids: 0.0000000051 - - - ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811063 - - - ATOMIC FORCES in [a.u.] - - # Atom Kind Element X Y Z - 1 1 Si 0.00000000 0.00000000 0.00000000 - 2 1 Si 0.00000000 0.00000001 0.00000001 - 3 1 Si 0.00000001 0.00000001 0.00000000 - 4 1 Si 0.00000001 0.00000000 0.00000001 - 5 1 Si -0.00000001 -0.00000001 -0.00000001 - 6 1 Si -0.00000001 -0.00000001 -0.00000001 - 7 1 Si -0.00000001 -0.00000001 -0.00000001 - 8 1 Si -0.00000001 -0.00000001 -0.00000001 - SUM OF ATOMIC FORCES -0.00000000 -0.00000000 -0.00000000 0.00000000 - - ------------------------------------------------------------------------------- - - - - - DBCSR STATISTICS - - - - - ------------------------------------------------------------------------------- - COUNTER CPU ACC ACC% - number of processed stacks 11 0 0.0 - matmuls inhomo. stacks 0 0 0.0 - matmuls total 396 0 0.0 - flops 13 x 13 x 16 2141568 0 0.0 - flops total 2141568 0 0.0 - marketing flops 3807232 - ------------------------------------------------------------------------------- - - ------------------------------------------------------------------------------- - ---- MULTIGRID INFO ---- - ------------------------------------------------------------------------------- - count for grid 1: 360 cutoff [a.u.] 150.00 - count for grid 2: 4516 cutoff [a.u.] 50.00 - count for grid 3: 7804 cutoff [a.u.] 16.67 - count for grid 4: 3048 cutoff [a.u.] 5.56 - total gridlevel count : 15728 - - ------------------------------------------------------------------------------- - - - - - MESSAGE PASSING PERFORMANCE - - - - - ------------------------------------------------------------------------------- - - ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s] - MP_Group 5 0.000 - MP_Bcast 12 0.000 5. 0.21 - MP_Allreduce 171 0.000 42. 37.27 - MP_Sync 4 0.000 - MP_Alltoall 183 0.000 15743. 10992.20 - MP_Wait 264 0.000 - MP_ISend 88 0.001 13472. 1474.84 - MP_IRecv 88 0.000 13472. 12454.02 - MP_Memory 264 0.000 - ------------------------------------------------------------------------------- - - - ------------------------------------------------------------------------------- - - - - - R E F E R E N C E S - - - - - ------------------------------------------------------------------------------- - - CP2K version 2.6.2, the CP2K developers group (2015). - CP2K is freely available from http://www.cp2k.org/ . - - 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. - http://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. - http://dx.doi.org/10.1002/wcms.1159 - - - Krack, M. - THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). - Pseudopotentials for H to Kr optimized for gradient-corrected - exchange-correlation functionals. - http://dx.doi.org/10.1007/s00214-005-0655-y - - - VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; - Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). - QUICKSTEP: Fast and accurate density functional calculations using a - mixed Gaussian and plane waves approach. - http://dx.doi.org/10.1016/j.cpc.2004.12.014 - - - Frigo, M; Johnson, SG. - PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). - The design and implementation of FFTW3. - http://dx.doi.org/10.1109/JPROC.2004.840301 - - - Hartwigsen, C; Goedecker, S; Hutter, J. - PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). - Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. - http://dx.doi.org/10.1103/PhysRevB.58.3641 - - - Lippert, G; Hutter, J; Parrinello, M. - MOLECULAR PHYSICS, 92 (3), 477-487 (1997). - A hybrid Gaussian and plane wave density functional scheme. - http://dx.doi.org/10.1080/002689797170220 - - - Goedecker, S; Teter, M; Hutter, J. - PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). - Separable dual-space Gaussian pseudopotentials. - http://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 0.003 0.003 16.366 16.366 - qs_forces 1 2.0 0.000 0.000 16.261 16.261 - qs_energies_scf 1 3.0 0.000 0.000 14.562 14.562 - scf_env_do_scf 1 4.0 0.000 0.000 13.643 13.643 - scf_env_do_scf_inner_loop 10 5.0 0.001 0.001 13.643 13.643 - rebuild_ks_matrix 11 6.7 0.000 0.000 8.995 8.995 - qs_ks_build_kohn_sham_matrix 11 7.7 0.001 0.001 8.995 8.995 - sum_up_and_integrate 11 8.7 0.004 0.004 8.711 8.711 - integrate_v_rspace 11 9.7 8.583 8.583 8.707 8.707 - qs_ks_update_qs_env 10 6.0 0.000 0.000 7.943 7.943 - qs_rho_update_rho 11 6.0 0.000 0.000 5.934 5.934 - calculate_rho_elec 11 7.0 5.683 5.683 5.934 5.934 - qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 1.052 1.052 - build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 0.646 0.646 - init_scf_run 1 4.0 0.000 0.000 0.592 0.592 - scf_env_initial_rho_setup 1 5.0 0.000 0.000 0.592 0.592 - fft_wrap_pw1pw2 120 9.8 0.001 0.001 0.547 0.547 - fft_wrap_pw1pw2_150 54 10.1 0.027 0.027 0.500 0.500 - build_core_ppnl_forces 1 4.0 0.348 0.348 0.348 0.348 - fft3d_s 121 11.7 0.339 0.339 0.348 0.348 - ------------------------------------------------------------------------------- - - **** **** ****** ** PROGRAM ENDED AT 2016-02-04 10:13:54.586 - ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70 - ** **** ****** PROGRAM RAN BY lauri - ***** ** ** ** ** PROGRAM PROCESS ID 30677 - **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l - ab-base/parsers/cp2k/test/examples