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 15:47:08.086 ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70 ** **** ****** PROGRAM STARTED BY lauri ***** ** ** ** ** PROGRAM PROCESS ID 21488 **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l ab-base/parsers/cp2k/test/unittests/c p2k_2.6.2/sic/no 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 no.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 1289836 1289836 1289836 1289836 MEMORY| Buffers 1075972 1075972 1075972 1075972 MEMORY| Cached 2405372 2405372 2405372 2405372 MEMORY| Slab 544180 544180 544180 544180 MEMORY| SReclaimable 498452 498452 498452 498452 MEMORY| MemLikelyFree 5269632 5269632 5269632 5269632 *** 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: 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 1 P_Mix/Diag. 0.40E+00 0.1 0.74330726 -3.7598777522 -3.76E+00 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998298977 0.0001701023 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036650953 Total charge density g-space grids: -0.0036650953 2 P_Mix/Diag. 0.40E+00 0.0 1.18951813 -3.7551065407 4.77E-03 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998185871 0.0001814129 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036537847 Total charge density g-space grids: -0.0036537847 3 P_Mix/Diag. 0.40E+00 0.0 1.03914579 -3.7542350804 8.71E-04 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998001829 0.0001998171 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036353805 Total charge density g-space grids: -0.0036353805 4 P_Mix/Diag. 0.40E+00 0.0 0.95382681 -3.7545873699 -3.52E-04 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998094390 0.0001905610 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036446366 Total charge density g-space grids: -0.0036446366 5 P_Mix/Diag. 0.40E+00 0.0 1.37569841 -3.7533070792 1.28E-03 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998069558 0.0001930442 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036421534 Total charge density g-space grids: -0.0036421534 6 P_Mix/Diag. 0.40E+00 0.0 1.12741826 -3.7529837978 3.23E-04 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9997958309 0.0002041691 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036310285 Total charge density g-space grids: -0.0036310285 7 P_Mix/Diag. 0.40E+00 0.0 1.15161657 -3.7530998000 -1.16E-04 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998057832 0.0001942168 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036409808 Total charge density g-space grids: -0.0036409808 8 P_Mix/Diag. 0.40E+00 0.0 1.45034931 -3.7527369992 3.63E-04 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998041569 0.0001958431 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036393545 Total charge density g-space grids: -0.0036393545 9 P_Mix/Diag. 0.40E+00 0.0 1.36631042 -3.7526472894 8.97E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9997974009 0.0002025991 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036325985 Total charge density g-space grids: -0.0036325985 10 P_Mix/Diag. 0.40E+00 0.0 1.39188371 -3.7526864466 -3.92E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998036646 0.0001963354 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036388623 Total charge density g-space grids: -0.0036388623 11 P_Mix/Diag. 0.40E+00 0.0 1.48454520 -3.7525790168 1.07E-04 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998026634 0.0001973366 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036378611 Total charge density g-space grids: -0.0036378611 12 P_Mix/Diag. 0.40E+00 0.0 1.46699629 -3.7525600544 1.90E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9997993622 0.0002006378 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036345599 Total charge density g-space grids: -0.0036345599 13 P_Mix/Diag. 0.40E+00 0.0 1.47401665 -3.7525706048 -1.06E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998024206 0.0001975794 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036376183 Total charge density g-space grids: -0.0036376183 14 P_Mix/Diag. 0.40E+00 0.0 1.49441097 -3.7525436783 2.69E-05 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998019331 0.0001980669 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036371308 Total charge density g-space grids: -0.0036371308 15 P_Mix/Diag. 0.40E+00 0.0 1.49133752 -3.7525402694 3.41E-06 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998004793 0.0001995207 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036356769 Total charge density g-space grids: -0.0036356769 16 P_Mix/Diag. 0.40E+00 0.0 1.49258154 -3.7525428101 -2.54E-06 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998018428 0.0001981572 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036370405 Total charge density g-space grids: -0.0036370405 17 P_Mix/Diag. 0.40E+00 0.0 1.49656558 -3.7525367060 6.10E-06 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998016258 0.0001983742 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036368234 Total charge density g-space grids: -0.0036368234 18 P_Mix/Diag. 0.40E+00 0.0 1.49604940 -3.7525361018 6.04E-07 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998010009 0.0001989991 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036361986 Total charge density g-space grids: -0.0036361986 19 P_Mix/Diag. 0.40E+00 0.0 1.49623705 -3.7525366433 -5.41E-07 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998015931 0.0001984069 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036367908 Total charge density g-space grids: -0.0036367908 20 P_Mix/Diag. 0.40E+00 0.0 1.49699133 -3.7525353383 1.31E-06 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014991 0.0001985009 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366968 Total charge density g-space grids: -0.0036366968 21 P_Mix/Diag. 0.40E+00 0.0 1.49690779 -3.7525352237 1.15E-07 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998012315 0.0001987685 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036364292 Total charge density g-space grids: -0.0036364292 22 P_Mix/Diag. 0.40E+00 0.0 1.49693294 -3.7525353226 -9.89E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014867 0.0001985133 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366843 Total charge density g-space grids: -0.0036366843 23 P_Mix/Diag. 0.40E+00 0.0 1.49707325 -3.7525350595 2.63E-07 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014463 0.0001985537 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366439 Total charge density g-space grids: -0.0036366439 24 P_Mix/Diag. 0.40E+00 0.0 1.49706111 -3.7525350347 2.47E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998013317 0.0001986683 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036365293 Total charge density g-space grids: -0.0036365293 25 P_Mix/Diag. 0.40E+00 0.0 1.49706396 -3.7525350476 -1.28E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014413 0.0001985587 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366389 Total charge density g-space grids: -0.0036366389 26 P_Mix/Diag. 0.40E+00 0.0 1.49708921 -3.7525349993 4.83E-08 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014240 0.0001985760 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366216 Total charge density g-space grids: -0.0036366216 27 P_Mix/Diag. 0.40E+00 0.0 1.49708809 -3.7525349930 6.32E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998013749 0.0001986251 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036365725 Total charge density g-space grids: -0.0036365725 28 P_Mix/Diag. 0.40E+00 0.0 1.49708833 -3.7525349923 6.12E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014219 0.0001985781 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366195 Total charge density g-space grids: -0.0036366195 29 P_Mix/Diag. 0.40E+00 0.0 1.49709250 -3.7525349853 7.02E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014145 0.0001985855 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366121 Total charge density g-space grids: -0.0036366121 30 P_Mix/Diag. 0.40E+00 0.0 1.49709272 -3.7525349834 1.91E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998013934 0.0001986066 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036365911 Total charge density g-space grids: -0.0036365911 31 P_Mix/Diag. 0.40E+00 0.0 1.49709273 -3.7525349820 1.45E-09 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014136 0.0001985864 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366112 Total charge density g-space grids: -0.0036366112 32 P_Mix/Diag. 0.40E+00 0.0 1.49709325 -3.7525349818 1.69E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014104 0.0001985896 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366081 Total charge density g-space grids: -0.0036366081 33 P_Mix/Diag. 0.40E+00 0.0 1.49709346 -3.7525349811 6.57E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014014 0.0001985986 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036365990 Total charge density g-space grids: -0.0036365990 34 P_Mix/Diag. 0.40E+00 0.0 1.49709347 -3.7525349803 8.42E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014100 0.0001985900 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366077 Total charge density g-space grids: -0.0036366077 35 P_Mix/Diag. 0.40E+00 0.0 1.49709345 -3.7525349808 -5.07E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014087 0.0001985913 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366063 Total charge density g-space grids: -0.0036366063 36 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349805 2.46E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014048 0.0001985952 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366025 Total charge density g-space grids: -0.0036366025 37 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 3.98E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014085 0.0001985915 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366062 Total charge density g-space grids: -0.0036366062 38 P_Mix/Diag. 0.40E+00 0.0 1.49709351 -3.7525349805 -3.34E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014079 0.0001985921 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366056 Total charge density g-space grids: -0.0036366056 39 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349804 9.75E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014063 0.0001985937 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366039 Total charge density g-space grids: -0.0036366039 40 P_Mix/Diag. 0.40E+00 0.0 1.49709357 -3.7525349802 1.76E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014079 0.0001985921 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366055 Total charge density g-space grids: -0.0036366055 41 P_Mix/Diag. 0.40E+00 0.0 1.49709354 -3.7525349804 -1.66E-10 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014076 0.0001985924 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366053 Total charge density g-space grids: -0.0036366053 42 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.98E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014069 0.0001985931 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366045 Total charge density g-space grids: -0.0036366045 43 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 7.62E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014076 0.0001985924 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366052 Total charge density g-space grids: -0.0036366052 44 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -7.57E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014075 0.0001985925 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366051 Total charge density g-space grids: -0.0036366051 45 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.66E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014072 0.0001985928 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366048 Total charge density g-space grids: -0.0036366048 46 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 3.27E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014075 0.0001985925 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366051 Total charge density g-space grids: -0.0036366051 47 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.33E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366051 Total charge density g-space grids: -0.0036366051 48 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 6.99E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014073 0.0001985927 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366049 Total charge density g-space grids: -0.0036366049 49 P_Mix/Diag. 0.40E+00 0.0 1.49709356 -3.7525349803 1.40E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366051 Total charge density g-space grids: -0.0036366051 50 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.44E-11 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 51 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.97E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 52 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.98E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 53 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.22E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 54 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.27E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 55 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.56E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 56 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.67E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 57 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.41E-13 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 58 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.10E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 59 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.14E-12 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 60 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.31E-13 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 61 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.69E-13 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 62 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.90E-13 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 63 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 9.86E-14 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 64 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.01E-13 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 65 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.10E-13 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 66 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.26E-14 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 67 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.62E-14 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 68 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.97E-14 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 69 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-14 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 70 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 3.69E-14 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 71 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -3.86E-14 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 72 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 7.99E-15 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 73 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.60E-14 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 74 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -1.73E-14 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 75 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 5.33E-15 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 76 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-15 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 77 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -6.66E-15 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 78 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 79 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 2.66E-15 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 80 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.66E-15 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 81 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 82 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.78E-15 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 83 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -2.22E-15 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 84 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 85 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 86 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 87 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 88 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 89 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 1.33E-15 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 90 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 91 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 92 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 93 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 94 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 8.88E-16 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 95 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -8.88E-16 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 96 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 4.44E-16 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 97 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 98 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 99 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 0.00E+00 Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 100 P_Mix/Diag. 0.40E+00 0.0 1.49709355 -3.7525349803 -4.44E-16 *** SCF run NOT converged *** Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 Overlap energy of the core charge distribution: 0.00000000000000 Self energy of the core charge distribution: -10.25799242814102 Core Hamiltonian energy: 1.92653566196091 Hartree energy: 5.54684889362145 Exchange-correlation energy: -0.96792710775123 Total energy: -3.75253498030989 MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 Si 1 4.000000 -0.000000 # Total charge 4.000000 -0.000000 !-----------------------------------------------------------------------------! Hirschfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Si 1 4.000 3.432 0.568 Total Charge 0.568 !-----------------------------------------------------------------------------! Trace(PS): 4.0000000000 Electronic density on regular grids: -3.9998014074 0.0001985926 Core density on regular grids: 3.9961648024 -0.0038351976 Total charge density on r-space grids: -0.0036366050 Total charge density g-space grids: -0.0036366050 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -3.731585307966530 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER CPU ACC ACC% number of processed stacks 101 0 0.0 matmuls inhomo. stacks 0 0 0.0 matmuls total 101 0 0.0 flops 13 x 13 x 2 68276 0 0.0 flops total 68276 0 0.0 marketing flops 68276 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 311 cutoff [a.u.] 25.00 count for grid 2: 332 cutoff [a.u.] 8.33 total gridlevel count : 643 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s] MP_Group 3 0.000 MP_Bcast 102 0.000 4. 1.61 MP_Allreduce 1170 0.001 8. 16.41 MP_Sync 2 0.000 MP_Alltoall 2316 0.001 522. 820.85 MP_Wait 2424 0.001 MP_ISend 808 0.002 228. 88.57 MP_IRecv 808 0.000 228. 425.29 MP_Memory 2424 0.001 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - 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 0.798 0.798 qs_forces 1 2.0 0.000 0.000 0.770 0.770 qs_energies_scf 1 3.0 0.014 0.014 0.764 0.764 scf_env_do_scf 1 4.0 0.000 0.000 0.716 0.716 scf_env_do_scf_inner_loop 100 5.0 0.029 0.029 0.716 0.716 rebuild_ks_matrix 101 7.0 0.000 0.000 0.358 0.358 qs_ks_build_kohn_sham_matrix 101 8.0 0.026 0.026 0.358 0.358 qs_ks_update_qs_env 100 6.0 0.001 0.001 0.354 0.354 fft_wrap_pw1pw2 607 10.0 0.002 0.002 0.174 0.174 sum_up_and_integrate 101 9.0 0.002 0.002 0.167 0.167 integrate_v_rspace 101 10.0 0.107 0.107 0.164 0.164 fft_wrap_pw1pw2_30 405 10.7 0.009 0.009 0.160 0.160 qs_rho_update_rho 101 6.0 0.000 0.000 0.155 0.155 calculate_rho_elec 101 7.0 0.059 0.059 0.154 0.154 fft3d_s 608 12.0 0.108 0.108 0.118 0.118 qs_vxc_create 101 9.0 0.015 0.015 0.096 0.096 density_rs2pw 101 8.0 0.001 0.001 0.094 0.094 xc_vxc_pw_create 101 10.0 0.009 0.009 0.081 0.081 xc_rho_set_and_dset_create 101 11.0 0.001 0.001 0.072 0.072 calculate_dm_sparse 100 6.0 0.000 0.000 0.070 0.070 cp_dbcsr_plus_fm_fm_t_native 101 7.0 0.011 0.011 0.070 0.070 xc_functional_eval 101 12.0 0.068 0.068 0.068 0.068 eigensolver 100 6.0 0.000 0.000 0.067 0.067 potential_pw2rs 101 11.0 0.001 0.001 0.052 0.052 dbcsr_mm_cannon_multiply 101 8.0 0.004 0.004 0.045 0.045 cp_fm_upper_to_full 100 7.0 0.033 0.033 0.033 0.033 qs_diis_b_step 99 6.0 0.001 0.001 0.027 0.027 dbcsr_complete_redistribute 302 9.0 0.011 0.011 0.024 0.024 pw_poisson_solve 101 9.0 0.017 0.017 0.023 0.023 quickstep_create_force_env 1 2.0 0.000 0.000 0.023 0.023 copy_dbcsr_to_fm 400 7.0 0.003 0.003 0.023 0.023 pw_gather_s 304 12.0 0.023 0.023 0.023 0.023 pw_scatter_s 303 12.0 0.021 0.021 0.021 0.021 cp_fm_cholesky_restore 300 7.0 0.020 0.020 0.020 0.020 scf_post_calculation_gpw 1 4.0 0.000 0.000 0.019 0.019 write_available_results 1 5.0 0.010 0.010 0.019 0.019 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2016-04-20 15:47:08.952 ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70 ** **** ****** PROGRAM RAN BY lauri ***** ** ** ** ** PROGRAM PROCESS ID 21488 **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l ab-base/parsers/cp2k/test/unittests/c p2k_2.6.2/sic/no