___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.11.0.11937 |___|_| User: askhl@d020.dcsc.fysik.dtu.dk Date: Wed Sep 24 23:02:42 2014 Arch: x86_64 Pid: 23002 gpaw: /home/niflheim/askhl/src/gpaw/gpaw _gpaw: /home/niflheim/askhl/src/gpaw/build/bin.linux-x86_64-dl160g6-2.6/gpaw-python ase: /home/niflheim/askhl/src/ase/ase (version 3.9.0) numpy: /home/opt/el6/dl160g6/numpy-1.7.1-dl160g6-gfortran-internal-1/lib64/python2.6/site-packages/numpy (version 1.7.1) scipy: /home/opt/el6/dl160g6/scipy-0.12.0-dl160g6-gfortran-netlib-1/lib64/python2.6/site-packages/scipy (version 0.12.0) units: Angstrom and eV cores: 8 Memory estimate --------------- Process memory now: 32.30 MiB Calculator 1540.79 MiB Density 719.61 MiB Arrays 585.69 MiB Localized functions 0.05 MiB Mixer 133.86 MiB Hamiltonian 821.04 MiB Arrays 383.03 MiB XC 0.00 MiB Poisson 438.01 MiB vbar 0.00 MiB Wavefunctions 0.14 MiB C [qnM] 0.00 MiB S, T [2 x qmm] 0.00 MiB P [aqMi] 0.00 MiB TCI 0.00 MiB BasisFunctions 0.14 MiB Eigensolver 0.00 MiB Positions: 0 H 30.0000 30.0000 30.7372 1 H 30.0000 30.0000 30.0000 .--------------------------------------------------------------------------------------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | .--------------------------------------------------------------------------------------------------------------------------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *--------------------------------------------------------------------------------------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 60.000000 0.000000 0.000000 288 0.2083 2. axis: no 0.000000 60.000000 0.000000 288 0.2083 3. axis: no 0.000000 0.000000 60.737166 288 0.2109 H-setup: name : Hydrogen id : 4766778ce56282eaa64abeb28b7c1de3 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/camp/askhl/src/setups-gpaw/gpaw-setups-0.9.9672/H.LDA.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1) -6.353 0.476 *s 20.858 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/camp/askhl/src/setups-gpaw/gpaw-setups-0.9.9672/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Using the LDA Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.000000 Wave functions: LCAO Eigensolver: lcao (direct) XC and Coulomb potentials evaluated on a 576*576*576 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 7 multi-grid levels Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Reference Energy: -24.257925 Total number of cores used: 8 Domain Decomposition: 2 x 2 x 2 Diagonalizer layout: Serial LAPACK Symmetries present (total): 1 0: ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) 1 k-point (Gamma) 1 k-point in the Irreducible Part of the Brillouin Zone k-points in crystal coordinates weights 0: 0.00000000 0.00000000 0.00000000 1/1 Mixer Type: Mixer Linear Mixing Parameter: 0.25 Mixing with 3 Old Densities No Damping of Long Wave Oscillations Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 2 Number of Atomic Orbitals: 10 Number of Bands in Calculation: 2 Bands to Converge: Occupied States Only Number of Valence Electrons: 2 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 23:04:44 -6.781648 0 14 iter: 2 23:05:53 -0.50 -6.584401 0 7 iter: 3 23:07:10 -0.66 -6.402754 0 8 iter: 4 23:08:01 -2.04 -6.403443 0 5 iter: 5 23:08:52 -1.92 -6.402811 0 5 iter: 6 23:09:12 -4.01 -6.402855 0 1 ------------------------------------ Converged After 6 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -24.257925) ------------------------- Kinetic: +5.753726 Potential: -7.089767 External: +0.000000 XC: -5.036444 Entropy (-ST): -0.000000 Local: -0.030371 ------------------------- Free Energy: -6.402855 Zero Kelvin: -6.402855 Fermi Level: -3.93163 Band Eigenvalues Occupancy 0 -10.21307 2.00000 1 2.34981 0.00000 Dipole Moment: [ 2.00221627e-13 1.99281620e-13 2.01161635e-13] Memory usage: 2.21 GB ========================================================== Timing: incl. excl. ========================================================== Initialization: 122.015 1.008 0.3% | Basic WFS set positions: 0.000 0.000 0.0% | Basis functions set positions: 0.002 0.002 0.0% | LCAO WFS Initialize: 120.947 1.100 0.3% | Hamiltonian: 119.847 0.000 0.0% | Atomic: 0.043 0.043 0.0% | XC Correction: 0.000 0.000 0.0% | Communicate energies: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.739 0.739 0.2% | Initialize Hamiltonian: 0.092 0.092 0.0% | Poisson: 108.480 108.480 27.8% |----------| XC 3D grid: 10.218 10.218 2.6% || vbar: 0.274 0.274 0.1% | TCI: Calculate S, T, P: 0.022 0.022 0.0% | TCI: Evaluate splines: 0.035 0.035 0.0% | SCF-cycle: 268.740 0.002 0.0% | Density: 6.001 0.000 0.0% | Atomic density matrices: 0.000 0.000 0.0% | Mix: 5.678 5.678 1.5% || Multipole moments: 0.004 0.004 0.0% | Normalize: 0.072 0.072 0.0% | Pseudo density: 0.247 0.244 0.1% | Calculate density matrix: 0.000 0.000 0.0% | Construct density: 0.002 0.002 0.0% | Symmetrize density: 0.000 0.000 0.0% | Hamiltonian: 262.731 0.001 0.0% | Atomic: 0.097 0.097 0.0% | XC Correction: 0.000 0.000 0.0% | Communicate energies: 0.000 0.000 0.0% | Hartree integrate/restrict: 4.226 4.226 1.1% | Poisson: 206.457 206.457 52.8% |--------------------| XC 3D grid: 50.938 50.938 13.0% |----| vbar: 1.011 1.011 0.3% | LCAO eigensolver: 0.006 0.001 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicHamiltonian: 0.000 0.000 0.0% | Distribute overlap matrix: 0.001 0.001 0.0% | Orbital Layouts: 0.002 0.002 0.0% | Potential matrix: 0.002 0.002 0.0% | Other: 0.113 0.113 0.0% | ========================================================== Total: 390.867 100.0% ========================================================== date: Wed Sep 24 23:09:12 2014