___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.12.0.13176M |___|_| User: askhl@g062.dcsc.fysik.dtu.dk Date: Sat Sep 26 00:50:58 2015 Arch: x86_64 Pid: 50061 gpaw: /home/niflheim/askhl/src/gpaw/gpaw _gpaw: /home/niflheim/askhl/src/gpaw/build/bin.linux-x86_64-sl230s-2.6/gpaw-python ase: /home/niflheim/askhl/src/ase/ase (version 3.10.0) numpy: /home/opt/el6/sl230s/numpy-1.7.1-sl230s-gfortran-internal-1/lib64/python2.6/site-packages/numpy (version 1.7.1) scipy: /home/opt/el6/sl230s/scipy-0.12.0-sl230s-gfortran-netlib-1/lib64/python2.6/site-packages/scipy (version 0.12.0) units: Angstrom and eV cores: 32 Memory estimate --------------- Process memory now: 53.75 MiB Calculator 527.40 MiB Density 86.61 MiB Arrays 69.67 MiB Localized functions 0.86 MiB Mixer 16.08 MiB Hamiltonian 97.68 MiB Arrays 45.55 MiB XC 0.00 MiB Poisson 52.06 MiB vbar 0.07 MiB Wavefunctions 343.11 MiB Arrays psit_nG 109.87 MiB Eigensolver 123.27 MiB Projections 0.00 MiB Projectors 0.09 MiB Overlap op 109.88 MiB Positions: 0 C 13.9300 17.6333 17.4026 1 O 14.4307 18.8071 16.9274 2 H 15.3760 18.8544 17.1368 3 C 14.6928 16.7266 18.1419 4 C 14.1182 15.5403 18.5934 5 C 12.7854 15.2490 18.3159 6 C 12.0275 16.1593 17.5801 7 C 12.5934 17.3447 17.1235 8 H 15.7288 16.9489 18.3616 9 H 14.7196 14.8448 19.1631 10 H 12.3430 14.3280 18.6679 11 H 10.9905 15.9471 17.3579 12 H 12.0181 18.0584 16.5506 13 O 19.2504 18.8544 17.1368 14 C 19.8489 17.7115 16.6531 15 H 19.8497 19.2720 17.7649 16 C 19.1524 16.9868 15.6896 17 C 19.7117 15.8185 15.1823 18 C 20.9562 15.3750 15.6272 19 C 21.6435 16.1097 16.5894 20 C 21.0912 17.2794 17.1074 21 H 18.1884 17.3414 15.3524 22 H 19.1686 15.2543 14.4369 23 H 21.3849 14.4669 15.2286 24 H 22.6095 15.7769 16.9428 25 H 21.6232 17.8501 17.8592 .----------------------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | H | | | HC HH O H | | | HCCC C O C | | | H H C H | | | H C C | | | C | | | C H | | | H | | | | | | | | | | | | | | | | | .----------------------------------------------------------------------------------. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *----------------------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 33.600000 0.000000 0.000000 224 0.1500 2. axis: yes 0.000000 33.600000 0.000000 224 0.1500 3. axis: yes 0.000000 0.000000 33.600000 224 0.1500 C-setup: name : Carbon id : dee72eb2c5c42928d41fd4f58924e7b0 Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.revPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.783 0.635 2p(2.00) -5.237 0.635 *s 13.429 0.635 *p 21.974 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis O-setup: name : Oxygen id : 8807ab0b23fac600b91fae4a56f9e82e Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/O.revPBE.gz cutoffs: 0.67(comp), 1.17(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2.00) -23.998 0.688 2p(4.00) -8.969 0.598 *s 3.214 0.688 *p 18.243 0.598 *d 0.000 0.619 Using partial waves for O as LCAO basis H-setup: name : Hydrogen id : 3c6a698a8690aeeacbc6041f547121c6 Z : 1 valence: 1 core : 0 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.revPBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.547 0.476 *s 20.664 0.476 *p 0.000 0.476 Using partial waves for H as LCAO basis Using the vdW-DF [libvdwxc in parallel with 32 cores] Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian Eigensolver: RMM-DIIS eigensolver keep_htpsit: True Block size: 10 DIIS iterations: 3 Threshold for DIIS: 1.0e-16 Limit lambda: False use_rayleigh: False trial_step: 0.1 XC and Coulomb potentials evaluated on a 448*448*448 grid Interpolation: tri-quintic (5. degree polynomial) Poisson solver: Jacobi solver with 7 multi-grid levels Coarsest grid: 7 x 7 x 7 points Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian Tolerance: 2.000000e-10 Max iterations: 1000 Reference Energy: -16583.926691 Total number of cores used: 32 Domain Decomposition: 4 x 4 x 2 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present (total): 1 ( 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: 0.1 Mixing with 3 Old Densities Damping of Long Wave Oscillations: 50 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: 26 Number of Atomic Orbitals: 68 Number of Bands in Calculation: 41 Bands to Converge: Occupied States Only Number of Valence Electrons: 72 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 00:51:39 +1.65 -193.659962 0 16 iter: 2 00:51:49 +0.51 -246.859242 4 iter: 3 00:51:59 -0.63 -248.042307 0 iter: 4 00:52:30 -0.80 -0.68 -242.309958 9 8 iter: 5 00:53:03 +0.61 -0.75 -224.549236 44 10 iter: 6 00:53:35 -0.17 -1.21 -232.270361 15 8 iter: 7 00:54:08 -0.11 -1.22 -232.992446 7 9 iter: 8 00:54:40 -0.09 -1.24 -231.044894 17 8 iter: 9 00:55:10 -0.80 -1.87 -232.249956 2 6 iter: 10 00:55:41 -1.01 -1.73 -232.220843 7 7 iter: 11 00:56:11 -1.31 -1.89 -232.555193 3 6 iter: 12 00:56:42 -0.88 -1.61 -232.101682 7 7 iter: 13 00:57:11 -1.66 -2.29 -232.291659 1 5 iter: 14 00:57:42 -1.73 -2.17 -232.285144 3 6 iter: 15 00:58:12 -2.68 -2.24 -232.314968 0 5 iter: 16 00:58:42 -2.14 -2.24 -232.286546 2 6 iter: 17 00:59:11 -2.99 -2.73 -232.299348 1 4 iter: 18 00:59:41 -3.36 -2.84 -232.297868 1 5 iter: 19 01:00:10 -4.34 -3.00 -232.298035 0 3 iter: 20 01:00:40 -3.63 -3.06 -232.297695 1 5 iter: 21 01:01:08 -4.51 -3.09 -232.298078 0 4 iter: 22 01:01:38 -3.85 -3.18 -232.297690 1 4 iter: 23 01:02:06 -4.21 -3.35 -232.297531 0 4 iter: 24 01:02:35 -4.64 -3.56 -232.297633 1 4 iter: 25 01:03:04 -4.15 -3.36 -232.297590 1 4 iter: 26 01:03:32 -5.07 -3.73 -232.297334 0 3 iter: 27 01:04:01 -5.52 -3.96 -232.297374 0 3 iter: 28 01:04:29 -5.69 -4.10 -232.297710 0 3 iter: 29 01:04:57 -6.07 -4.16 -232.297625 0 3 iter: 30 01:05:25 -5.78 -4.10 -232.297461 0 3 iter: 31 01:05:53 -6.72 -4.62 -232.297721 0 2 iter: 32 01:06:20 -6.78 -4.72 -232.297876 0 2 iter: 33 01:06:46 -7.75 -4.62 -232.297211 0 1 ------------------------------------ Converged After 33 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -16583.926691) ------------------------- Kinetic: +193.733708 Potential: -205.945797 External: +0.000000 XC: -221.318291 Entropy (-ST): -0.000000 Local: +1.233169 ------------------------- Free Energy: -232.297211 Zero Kelvin: -232.297211 Fermi Level: -3.54935 Band Eigenvalues Occupancy 0 -26.86818 2.00000 1 -26.71928 2.00000 2 -21.43556 2.00000 3 -21.18232 2.00000 4 -18.84568 2.00000 5 -18.59619 2.00000 6 -18.56781 2.00000 7 -18.33143 2.00000 8 -15.73980 2.00000 9 -15.53250 2.00000 10 -15.14999 2.00000 11 -14.91514 2.00000 12 -13.76045 2.00000 13 -13.55203 2.00000 14 -12.54829 2.00000 15 -12.32485 2.00000 16 -11.68784 2.00000 17 -11.46811 2.00000 18 -11.01824 2.00000 19 -10.80163 2.00000 20 -10.67379 2.00000 21 -10.40699 2.00000 22 -10.26908 2.00000 23 -10.07800 2.00000 24 -9.77217 2.00000 25 -9.51138 2.00000 26 -9.02877 2.00000 27 -8.83949 2.00000 28 -8.56860 2.00000 29 -8.46058 2.00000 30 -8.29784 2.00000 31 -8.23231 2.00000 32 -6.58946 2.00000 33 -6.35498 2.00000 34 -5.82305 2.00000 35 -5.56200 2.00000 36 -1.52303 0.00000 37 -1.28578 0.00000 38 -1.13897 0.00000 39 -0.91103 0.00000 40 2.33439 0.00000 Dipole Moment: [ 0.50674888 -0.03550741 0.2077097 ] Memory usage: 3.17 GiB ============================================================ Timing: incl. excl. ============================================================ Initialization: 30.189 1.435 0.2% | Hamiltonian: 28.337 0.000 0.0% | Atomic: 0.066 0.066 0.0% | XC Correction: 0.000 0.000 0.0% | Communicate energies: 0.000 0.000 0.0% | Hartree integrate/restrict: 0.094 0.094 0.0% | Initialize Hamiltonian: 0.020 0.020 0.0% | Poisson: 13.113 13.113 1.4% || XC 3D grid: 15.025 0.685 0.1% | calculate gga: 14.340 1.337 0.1% | libvdwxc: 10.793 10.793 1.1% | redist: 2.210 2.210 0.2% | vbar: 0.019 0.019 0.0% | LCAO initialization: 0.391 0.151 0.0% | LCAO eigensolver: 0.041 0.000 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 0.038 0.038 0.0% | Orbital Layouts: 0.003 0.003 0.0% | Potential matrix: 0.000 0.000 0.0% | LCAO to grid: 0.048 0.048 0.0% | Set positions (LCAO WFS): 0.150 0.067 0.0% | Basic WFS set positions: 0.002 0.002 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 0.081 0.081 0.0% | initialize: 0.025 0.003 0.0% | libvdwxc init: 0.022 0.022 0.0% | SCF-cycle: 918.558 0.132 0.0% | Density: 10.294 0.001 0.0% | Atomic density matrices: 1.305 1.305 0.1% | Mix: 5.095 5.095 0.5% | Multipole moments: 0.113 0.113 0.0% | Pseudo density: 3.779 3.778 0.4% | Symmetrize density: 0.002 0.002 0.0% | Hamiltonian: 567.150 0.007 0.0% | Atomic: 1.708 1.708 0.2% | XC Correction: 0.000 0.000 0.0% | Communicate energies: 0.008 0.008 0.0% | Hartree integrate/restrict: 3.229 3.229 0.3% | Poisson: 115.748 115.748 12.2% |----| XC 3D grid: 445.948 17.318 1.8% || calculate gga: 428.630 41.826 4.4% |-| libvdwxc: 319.198 319.198 33.6% |------------| redist: 67.607 67.607 7.1% |--| vbar: 0.502 0.502 0.1% | Orthonormalize: 15.653 0.002 0.0% | Band Layouts: 0.005 0.000 0.0% | Inverse Cholesky: 0.004 0.004 0.0% | calc_s_matrix: 7.432 7.432 0.8% | projections: 0.001 0.001 0.0% | rotate_psi: 8.213 8.213 0.9% | RMM-DIIS: 279.283 11.794 1.2% | Apply hamiltonian: 24.181 24.181 2.5% || Calculate residuals: 3.944 3.944 0.4% | DIIS step: 125.210 12.004 1.3% || Calculate errors: 3.931 3.931 0.4% | Calculate residuals: 25.962 2.145 0.2% | Apply hamiltonian: 23.817 23.817 2.5% || Construct matrix: 15.114 15.114 1.6% || Linear solve: 0.134 0.134 0.0% | Update trial vectors: 18.198 18.198 1.9% || precondition: 49.867 49.867 5.3% |-| Find lambda: 5.252 5.252 0.6% | Update psi: 7.746 7.746 0.8% | precondition: 101.147 101.147 10.7% |---| projections: 0.010 0.010 0.0% | Subspace diag: 46.045 0.004 0.0% | Band Layouts: 0.020 0.001 0.0% | Diagonalize: 0.018 0.018 0.0% | Distribute results: 0.001 0.001 0.0% | calc_h_matrix: 28.843 6.872 0.7% | Apply hamiltonian: 21.970 21.970 2.3% || rotate_psi: 17.179 17.179 1.8% || Other: 0.091 0.091 0.0% | ============================================================ Total: 948.838 100.0% ============================================================ date: Sat Sep 26 01:06:47 2015