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 2016-04-20 16:13:42.994 ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70 ** **** ****** PROGRAM STARTED BY lauri ***** ** ** ** ** PROGRAM PROCESS ID 22149 **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l ab-base/parsers/cp2k/test/unittests/c p2k_2.6.2/sic/explicit_orbitals 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 explicit_orbitals.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_bulk 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 8070380 8070380 8070380 8070380 MEMORY| MemFree 1316676 1316676 1316676 1316676 MEMORY| Buffers 1080904 1080904 1080904 1080904 MEMORY| Cached 2514712 2514712 2514712 2514712 MEMORY| Slab 544712 544712 544712 544712 MEMORY| SReclaimable 499004 499004 499004 499004 MEMORY| MemLikelyFree 5411296 5411296 5411296 5411296 *** 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) Explicit Orbital SIC DFT| SIC scaling parameter a 1.000000E+00 DFT| SIC scaling parameter b 1.000000E+00 DFT| SIC orbitals UNPAIRED 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: 2 QS| Density cutoff [a.u.]: 25.0 QS| Multi grid cutoff [a.u.]: 1) grid level 25.0 QS| 2) grid level 8.3 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 12.5 QS| Consistent realspace mapping and integration QS| Interaction thresholds: eps_pgf_orb: 3.2E-02 QS| eps_filter_matrix: 0.0E+00 QS| eps_core_charge: 1.0E-05 QS| eps_rho_gspace: 1.0E-03 QS| eps_rho_rspace: 1.0E-03 QS| eps_gvg_rspace: 3.2E-02 QS| eps_ppl: 1.0E-02 QS| eps_ppnl: 3.2E-04 ATOMIC KIND INFORMATION 1. Atomic kind: Si Number of atoms: 1 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: 1 - Shell sets: 2 - Shells: 5 - Primitive Cartesian functions: 5 - Cartesian basis functions: 14 - Spherical basis functions: 13 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 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 100 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 25.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -12 11 Points: 24 PW_GRID| Bounds 2 -12 11 Points: 24 PW_GRID| Bounds 3 -12 11 Points: 24 PW_GRID| Volume element (a.u.^3) 0.7819E-01 Volume (a.u.^3) 1080.8451 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 8.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -7 7 Points: 15 PW_GRID| Bounds 2 -7 7 Points: 15 PW_GRID| Bounds 3 -7 7 Points: 15 PW_GRID| Volume element (a.u.^3) 0.3203 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 -12 11 Points: 24 RS_GRID| Bounds 2 -12 11 Points: 24 RS_GRID| Bounds 3 -12 11 Points: 24 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -7 7 Points: 15 RS_GRID| Bounds 2 -7 7 Points: 15 RS_GRID| Bounds 3 -7 7 Points: 15 DISTRIBUTION OF THE PARTICLES (ROWS) Process row Number of particles Number of matrix rows 0 1 -1 Sum 1 -1 DISTRIBUTION OF THE PARTICLES (COLUMNS) Process col Number of particles Number of matrix columns 0 1 -1 Sum 1 -1 DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 7 Total number of matrix elements: 1183 Average number of particle pairs: 7 Maximum number of particle pairs: 7 Average number of matrix element: 1183 Maximum number of matrix elements: 1183 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 1 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 1 Maximum number of blocks per CPU: 1 Average number of matrix elements per CPU: 179 Maximum number of matrix elements per CPU: 179 Number of electrons: 4 Number of occupied orbitals: 2 Number of molecular orbitals: 2 Number of orbital functions: 13 Number of independent orbital functions: 13 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 4 3.957 1.011 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998453719 0.0001546281 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036805695 Total charge density g-space grids: -0.0036805695 ***************************************************************************** *** 16:13:43 ERRORL2 in qs_ks_utils:sic_explicit_orbitals processor 0 :: *** *** err=-300 condition FAILED at line 467 *** ***************************************************************************** ===== Routine Calling Stack ===== 9 sic_explicit_orbitals 8 qs_ks_build_kohn_sham_matrix 7 rebuild_ks_matrix 6 qs_ks_update_qs_env 5 scf_env_do_scf_inner_loop 4 scf_env_do_scf 3 qs_energies_scf 2 qs_forces 1 CP2K