___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 1.0.1b1 |___|_| User: askhl@g026.dcsc.fysik.dtu.dk Date: Wed Apr 20 08:26:44 2016 Arch: x86_64 Pid: 48260 Python: 2.6.6 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 3.11.0b1) 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: 16 Memory estimate --------------- Process memory now: 1221.36 MiB Calculator 2241.21 MiB Density 1482.36 MiB Arrays 572.00 MiB Localized functions 690.36 MiB Mixer 220.00 MiB Hamiltonian 643.84 MiB Arrays 374.00 MiB XC 253.00 MiB Poisson 0.00 MiB vbar 16.84 MiB Wavefunctions 115.01 MiB Arrays psit_nG 3.45 MiB Eigensolver 17.24 MiB Projections 0.00 MiB Projectors 29.32 MiB Overlap op 6.90 MiB PW-descriptor 58.10 MiB Positions: 0 N 1.5790 0.0470 0.0000 1 H 2.1590 -0.1360 -0.8100 2 H 0.8490 -0.6580 0.0000 3 H 2.1590 -0.1360 0.8100 4 N -1.1790 -0.0511 0.0000 5 H -1.7590 0.1319 -0.8100 6 H -1.7590 0.1319 0.8100 7 H -0.4490 0.6539 0.0000 .-----------------------------------------------------------------------. /| H | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | * | | | | H | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | | H | | .-H------------------------------------------------------------------N--. | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ H / *---N------------------------------------------------------------------H* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 29.317739 0.000000 0.000000 176 0.1666 2. axis: yes 0.000000 21.367063 0.000000 128 0.1669 3. axis: yes 0.000000 0.000000 21.620000 128 0.1689 N-setup: name : Nitrogen id : 127ad278b844861e703a8b7cd8635ac7 Z : 7 valence: 5 core : 2 charge : 0.0 file : /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.revPBE.gz cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2 valence states: energy radius 2s(2.00) -18.619 0.603 2p(3.00) -7.035 0.529 *s 8.592 0.603 *p 20.177 0.529 *d 0.000 0.577 LCAO basis set for N: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.8594 Bohr: 2s-sz confined orbital l=1, rc=6.0625 Bohr: 2p-sz confined orbital l=0, rc=2.6094 Bohr: 2s-dz split-valence wave l=1, rc=3.2656 Bohr: 2p-dz split-valence wave l=2, rc=6.0625 Bohr: d-type Gaussian polarization 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 LCAO basis set for H: Name: dzp Basis set was loaded from file /home/niflheim/askhl/install/gpaw-setups-0.9.11271/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 vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] === vdW-DF data at 0x27d6620 === functional vdW-DF-CX [3] Z=-0.849100 :: qcut=5.000000 cell Nglobal = 352 x 256 x 256 Nlocal = 22 x 256 x 256 offset = 0, 0, 0 55.402493, 0.000000, 0.000000 0.000000, 40.377893, 0.000000 0.000000, 0.000000, 40.855875 dV 3.961913e-03 icell Nglobal = 352 x 256 x 129 Nlocal = 352 x 16 x 129 offset = 0, 0, 0 0.113410, -0.000000, 0.000000 -0.000000, 0.155610, -0.000000 0.000000, -0.000000, 0.153789 dV 1.000000e+100 FFT: fftw-mpi [1] MPI :: rank=0 :: size=16 :: ptr=<0x2b75f9550940> alloc Ng=1441792 Nglobal=23068672 gLDA=258 kLDA=129 ptrs1 q0=<0x2b7654f49040> work_ka=<0x2b7633b27040> ptrs2 dq0_drho_g=<0x2b7655a4a040> dq0_dsigma_g=<0x2b765654b040> fftw ptrs r2c=<0x27ecc40> c2r=<0x27e9460> pfft ptrs r2c=<(nil)> c2r=<(nil)> Error state 0: No errorcode set. ============================= Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.000000 Wave functions: Plane wave expansion Cutoff energy: 600.000 eV Number of coefficients: 452055 (reduced to 226028) Using FFTW library 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 352*256*256 grid Interpolation: FFT Poisson solver: FFT Reference Energy: -3042.259411 Total number of cores used: 16 Parallelization over states: 16 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: 0.05 Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 2e-05 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Atoms: 8 Number of Atomic Orbitals: 56 Adjusting Number of Bands by +2 to Match Parallelization Number of Bands in Calculation: 16 Bands to Converge: Occupied States Only Number of Valence Electrons: 16 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 08:28:16 +1.72 -31.664608 0 iter: 2 08:28:20 -1.38 -33.139033 0 iter: 3 08:28:25 -3.06 -33.157502 0 iter: 4 08:29:11 -1.43 -0.64 -32.412865 0 iter: 5 08:29:59 +0.14 -0.69 -29.438959 0 iter: 6 08:30:47 -0.69 -1.02 -30.183668 0 iter: 7 08:31:37 -0.80 -1.16 -29.954592 0 iter: 8 08:32:27 -2.33 -1.92 -30.046986 0 iter: 9 08:33:19 -2.51 -1.88 -30.046671 0 iter: 10 08:34:06 -2.79 -1.94 -30.045073 0 iter: 11 08:34:54 -2.43 -1.93 -30.054379 0 iter: 12 08:35:42 -3.32 -1.84 -30.050602 0 iter: 13 08:36:29 -1.70 -1.91 -30.029978 0 iter: 14 08:37:18 -2.57 -2.34 -30.039089 0 iter: 15 08:38:05 -3.83 -2.82 -30.040225 0 iter: 16 08:38:53 -5.03 -3.03 -30.040300 0 iter: 17 08:39:40 -4.15 -3.07 -30.040288 0 iter: 18 08:40:28 -5.40 -3.17 -30.040306 0 iter: 19 08:41:16 -4.58 -3.28 -30.040274 0 iter: 20 08:42:03 -6.05 -3.53 -30.040287 0 iter: 21 08:42:51 -5.17 -3.56 -30.040292 0 iter: 22 08:43:39 -5.94 -3.42 -30.040290 0 iter: 23 08:44:28 -5.81 -3.55 -30.040287 0 iter: 24 08:45:15 -6.84 -3.72 -30.040287 0 iter: 25 08:46:03 -5.67 -3.77 -30.040287 0 iter: 26 08:46:51 -6.01 -4.02 -30.040287 0 iter: 27 08:47:39 -7.49 -4.56 -30.040287 0 iter: 28 08:48:28 -8.07 -4.67 -30.040287 0 iter: 29 08:49:16 -7.65 -4.76 -30.040287 0 ------------------------------------ Converged After 29 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -3042.259411) ------------------------- Kinetic: +39.266868 Potential: -43.599315 External: +0.000000 XC: -25.725672 Entropy (-ST): -0.000000 Local: +0.017832 ------------------------- Free Energy: -30.040287 Zero Kelvin: -30.040287 Fermi Level: -3.53996 Band Eigenvalues Occupancy 0 -21.18423 2.00000 1 -20.76188 2.00000 2 -11.76709 2.00000 3 -11.18321 2.00000 4 -11.04094 2.00000 5 -10.31423 2.00000 6 -6.18612 2.00000 7 -6.02207 2.00000 8 -1.05786 0.00000 9 -0.54133 0.00000 10 -0.46459 0.00000 11 -0.31248 0.00000 12 -0.24555 0.00000 13 -0.04069 0.00000 14 1.60399 0.00000 15 2.33837 0.00000 Dipole Moment: [ 3.17328165e+00 9.78246698e-01 1.64316952e-12] Forces in eV/Ang: 0 N 0.25935 0.32591 -0.00000 1 H 0.32168 -0.03018 -0.38410 2 H -0.29140 -0.35963 -0.00000 3 H 0.32168 -0.03018 0.38410 4 N -0.26144 -0.32632 0.00000 5 H -0.32151 0.03014 -0.38402 6 H -0.32151 0.03014 0.38402 7 H 0.29107 0.35954 0.00000 Memory usage: 3.38 GiB ============================================================ Timing: incl. excl. ============================================================ Force calculation: 47.017 47.017 3.4% || Initialization: 85.904 54.539 3.9% |-| Hamiltonian: 30.371 17.964 1.3% || Atomic: 0.502 0.001 0.0% | XC Correction: 0.501 0.501 0.0% | Communicate: 0.000 0.000 0.0% | Initialize Hamiltonian: 0.059 0.059 0.0% | Poisson: 0.132 0.132 0.0% | XC 3D grid: 11.714 5.694 0.4% | van der Waals: 6.021 0.052 0.0% | libvdwxc nonlocal: 3.765 3.765 0.3% | redistribute: 0.661 0.661 0.0% | semilocal: 1.543 1.543 0.1% | LCAO initialization: 0.583 0.278 0.0% | LCAO eigensolver: 0.107 0.000 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.001 0.001 0.0% | Distribute overlap matrix: 0.000 0.000 0.0% | Orbital Layouts: 0.047 0.047 0.0% | Potential matrix: 0.059 0.059 0.0% | LCAO to grid: 0.098 0.098 0.0% | Set positions (LCAO WFS): 0.099 0.000 0.0% | Basic WFS set positions: 0.001 0.001 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 0.098 0.098 0.0% | PWDescriptor: 0.285 0.285 0.0% | Set symmetry: 0.001 0.001 0.0% | initialize: 0.125 0.125 0.0% | SCF-cycle: 1266.340 0.167 0.0% | Density: 416.474 0.001 0.0% | Atomic density matrices: 0.340 0.340 0.0% | Mix: 408.974 408.974 29.2% |-----------| Multipole moments: 0.006 0.006 0.0% | Pseudo density: 7.153 7.151 0.5% | Symmetrize density: 0.002 0.002 0.0% | Hamiltonian: 692.829 364.115 26.0% |---------| Atomic: 13.143 0.031 0.0% | XC Correction: 13.112 13.112 0.9% | Communicate: 0.002 0.002 0.0% | Poisson: 3.538 3.538 0.3% | XC 3D grid: 312.030 132.783 9.5% |---| van der Waals: 179.247 1.511 0.1% | libvdwxc nonlocal: 102.405 102.405 7.3% |--| redistribute: 29.901 29.901 2.1% || semilocal: 45.431 45.431 3.2% || Orthonormalize: 23.847 0.002 0.0% | Band Layouts: 0.002 0.000 0.0% | Inverse Cholesky: 0.002 0.002 0.0% | calc_s_matrix: 7.034 7.034 0.5% | projections: 14.306 14.306 1.0% | rotate_psi: 2.503 2.503 0.2% | RMM-DIIS: 103.839 5.965 0.4% | Calculate residuals: 47.056 47.056 3.4% || DIIS step: 34.793 0.190 0.0% | Calculate errors: 0.025 0.025 0.0% | Calculate residuals: 33.119 33.119 2.4% || Construct matrix: 0.188 0.188 0.0% | Linear solve: 0.003 0.003 0.0% | Update trial vectors: 0.248 0.248 0.0% | precondition: 1.021 1.021 0.1% | Find lambda: 0.059 0.059 0.0% | Update psi: 0.075 0.075 0.0% | precondition: 2.179 2.179 0.2% | projections: 13.711 13.711 1.0% | Subspace diag: 29.185 0.002 0.0% | Band Layouts: 0.006 0.001 0.0% | Diagonalize: 0.005 0.005 0.0% | Distribute results: 0.001 0.001 0.0% | calc_h_matrix: 26.277 26.277 1.9% || rotate_psi: 2.899 2.899 0.2% | Other: 3.363 3.363 0.2% | ============================================================ Total: 1402.625 100.0% ============================================================ date: Wed Apr 20 08:50:07 2016