___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 1.2.0rc1 |___|_| User: askhl@g111.dcsc.fysik.dtu.dk Date: Sat Mar 25 02:35:22 2017 Arch: x86_64 Pid: 50645 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 3.13.0rc1) 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 Input parameters: basis: dzp convergence: {density: 2e-05} eigensolver: {name: dav, niter: 6} gpts: [168 120 112] mixer: {backend: pulay, beta: 0.3, method: separate, nmaxold: 2, weight: 1} mode: {ecut: 800.0, name: pw} nbands: 102% occupations: {name: fermi-dirac, width: 0.0} xc: {} System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... H-setup: name: Hydrogen id: d65de229564ff8ea4db303e23b6d1ecf Z: 1 valence: 1 core: 0 charge: 0.0 file: /home/niflheim/askhl/install/gpaw-setups-0.9.11271/H.PBE.gz cutoffs: 0.48(comp), 0.85(filt), 0.53(core), lmax=2 valence states: energy radius 1s(1.00) -6.494 0.476 *s 20.717 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp 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 N-setup: name: Nitrogen id: f7500608b86eaa90eef8b1d9a670dc53 Z: 7 valence: 5 core: 2 charge: 0.0 file: /home/niflheim/askhl/install/gpaw-setups-0.9.11271/N.PBE.gz cutoffs: 0.58(comp), 1.11(filt), 0.96(core), lmax=2 valence states: energy radius 2s(2.00) -18.583 0.603 2p(3.00) -7.089 0.529 *s 8.629 0.603 *p 20.123 0.529 *d 0.000 0.577 LCAO basis set for N: Name: dzp 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 C-setup: name: Carbon id: 4aa54d4b901d75f77cc0ea3eec22967b Z: 6 valence: 4 core: 2 charge: 0.0 file: /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2.00) -13.751 0.635 2p(2.00) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635 LCAO basis set for C: Name: dzp File: /home/niflheim/askhl/install/gpaw-setups-0.9.11271/C.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=5.5469 Bohr: 2s-sz confined orbital l=1, rc=6.6719 Bohr: 2p-sz confined orbital l=0, rc=3.0312 Bohr: 2s-dz split-valence wave l=1, rc=3.7500 Bohr: 2p-dz split-valence wave l=2, rc=6.6719 Bohr: d-type Gaussian polarization Reference energy: -16030.887230 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.0000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 2e-05 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 333 Symmetries present (total): 2 ( 1 0 0) ( 1 0 0) ( 0 1 0) ( 0 1 0) ( 0 0 1) ( 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 Wave functions: Plane wave expansion Cutoff energy: 800.000 eV Number of coefficients: 388095 (reduced to 194048) Using FFTW library Eigensolver: None MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACKOrthonormalizer layout: Serial LAPACK Davidson(niter=6, smin=None, normalize=True) Densities: Coarse grid: 168*120*112 grid Fine grid: 336*240*224 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.3 Mixing with 2 old densities No damping of long wave oscillations Hamiltonian: XC and Coulomb potentials evaluated on a 336*240*224 grid Using the vdW-DF-CX Exchange-Correlation functional Details: vdW-DF-CX [libvdwxc/fftw3-mpi with 16 cores] GGA kernel: GGA_X_LV_RPW86+LDA_C_PW Memory estimate: Process memory now: 964.60 MiB Calculator: 1581.16 MiB Density: 1151.19 MiB Arrays: 447.89 MiB Localized functions: 634.39 MiB Mixer: 68.91 MiB Hamiltonian: 310.00 MiB Arrays: 292.85 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 17.15 MiB Wavefunctions: 119.97 MiB Arrays psit_nG: 8.88 MiB Eigensolver: 14.98 MiB Projections: 0.01 MiB Projectors: 32.57 MiB Overlap op: 17.78 MiB PW-descriptor: 45.75 MiB Total number of cores used: 16 Domain decomposition: 1 x 1 x 1 4 x 2 x 2 (xc only) Parallelization over states: 16 Number of atoms: 28 Number of atomic orbitals: 260 Adjusting number of bands by +11 to match parallelization Number of bands in calculation: 48 Bands to converge: occupied states only Number of valence electrons: 74 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 48 bands from LCAO basis set .-------------------------------------------------------------. /| | / | C | / | H | / | | / | | / | | / | | / | | / | | / | | * | | | C | | | H | | | | | | | | | | | | | | | | H | | | C | | .-H--------------------------------------------------C-------N. | / H H C C / | /H H / | / / | / / | / / | / / | / H / | / / | / C H / |/ C H C C C H/ *----------------------------------------------------------C--* Positions: 0 H 0.807000 -0.436000 0.000000 1 N -0.144000 -0.769000 0.000000 2 C -0.516000 -2.089000 0.000000 3 C -1.890000 -2.181000 0.000000 4 C -2.393000 -0.847000 0.000000 5 C -1.264000 0.020000 0.000000 6 C -1.390000 1.412000 0.000000 7 C -2.673000 1.937000 0.000000 8 C -3.805000 1.097000 0.000000 9 C -3.680000 -0.282000 0.000000 10 H 0.231000 -2.865000 0.000000 11 H -2.459000 -3.096000 0.000000 12 H -0.519000 2.054000 0.000000 13 H -2.808000 3.010000 0.000000 14 H -4.791000 1.544000 0.000000 15 H -4.558000 -0.914000 0.000000 16 C 2.561754 1.629956 0.000000 17 C 2.762754 0.962956 -1.208000 18 C 3.167754 -0.372044 -1.208000 19 C 3.370754 -1.039044 0.000000 20 C 3.167754 -0.372044 1.208000 21 C 2.762754 0.962956 1.208000 22 H 2.251754 2.665956 0.000000 23 H 2.600754 1.478956 -2.145000 24 H 3.319754 -0.890044 -2.145000 25 H 3.686754 -2.073044 0.000000 26 H 3.319754 -0.890044 2.145000 27 H 2.600754 1.478956 2.145000 Unit cell: periodic x y z points spacing 1. axis: yes 25.403373 0.000000 0.000000 168 0.1512 2. axis: yes 0.000000 18.252641 0.000000 120 0.1521 3. axis: yes 0.000000 0.000000 16.290000 112 0.1454 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:38:30 -0.85 +inf -164.143209 0 iter: 2 02:39:18 -4.92 +inf -164.143888 0 iter: 3 02:40:06 -6.71 +inf -164.143893 0 iter: 4 02:42:22 -3.31 -0.76 -158.053767 0 iter: 5 02:44:38 -3.26 -0.98 -156.547812 0 iter: 6 02:46:55 -4.51 -1.43 -156.494961 0 iter: 7 02:49:10 -5.13 -1.81 -156.486073 0 iter: 8 02:51:25 -6.06 -2.21 -156.479400 0 iter: 9 02:53:40 -6.43 -2.48 -156.476637 0 iter: 10 02:55:57 -7.42 -2.92 -156.476294 0 iter: 11 02:58:13 -8.21 -3.20 -156.476226 0 iter: 12 03:00:30 -8.82 -3.48 -156.476217 0 iter: 13 03:02:48 -9.33 -3.72 -156.476216 0 iter: 14 03:05:05 -9.78 -3.94 -156.476216 0 iter: 15 03:07:23 -10.32 -4.22 -156.476216 0 iter: 16 03:09:40 -10.79 -4.50 -156.476216 0 iter: 17 03:11:58 -11.36 -4.79 -156.476216 0 Converged after 17 iterations. Energy contributions relative to reference atoms: (reference = -16030.887230) Kinetic: +177.580537 Potential: -192.256675 External: +0.000000 XC: -142.181738 Entropy (-ST): +0.000000 Local: +0.381660 -------------------------- Free energy: -156.476216 Extrapolated: -156.476216 Non-local vdW-DF-CX correlation energy: 14.564257 Semilocal GGA_X_LV_RPW86+LDA_C_PW energy: -852.133312 (Not including atomic contributions) Fermi level: -3.11128 Band Eigenvalues Occupancy 0 -24.10926 2.00000 1 -21.52593 2.00000 2 -20.37220 2.00000 3 -18.91780 2.00000 4 -18.70830 2.00000 5 -18.69342 2.00000 6 -17.71421 2.00000 7 -17.22306 2.00000 8 -15.08583 2.00000 9 -15.07803 2.00000 10 -14.98134 2.00000 11 -14.20014 2.00000 12 -13.88895 2.00000 13 -13.19009 2.00000 14 -12.86567 2.00000 15 -11.43897 2.00000 16 -11.39405 2.00000 17 -11.18366 2.00000 18 -11.08421 2.00000 19 -10.51349 2.00000 20 -10.49491 2.00000 21 -10.30460 2.00000 22 -10.02758 2.00000 23 -10.01213 2.00000 24 -9.54566 2.00000 25 -9.33738 2.00000 26 -9.07666 2.00000 27 -8.50254 2.00000 28 -8.49824 2.00000 29 -8.11742 2.00000 30 -7.82643 2.00000 31 -7.61100 2.00000 32 -6.70422 2.00000 33 -6.69671 2.00000 34 -6.45461 2.00000 35 -5.14850 2.00000 36 -4.67618 2.00000 37 -1.54638 0.00000 38 -1.53365 0.00000 39 -1.02801 0.00000 40 -0.95418 0.00000 41 -0.62823 0.00000 42 -0.57373 0.00000 43 -0.53418 0.00000 44 -0.44379 0.00000 45 -0.36882 0.00000 46 -0.28829 0.00000 47 -0.07348 0.00000 Forces in eV/Ang: 0 H 0.35852 0.12995 0.00000 1 N -0.03373 -0.02532 0.00000 2 C -0.25878 -0.05782 0.00000 3 C 0.24995 0.02161 0.00000 4 C -0.16790 0.07785 0.00000 5 C -0.10730 0.21440 0.00000 6 C -0.10480 -0.19970 0.00000 7 C -0.06213 -0.24295 0.00000 8 C 0.17086 0.02586 0.00000 9 C 0.27926 0.09019 0.00000 10 H 0.27713 -0.29620 0.00000 11 H -0.21407 -0.31522 0.00000 12 H 0.31447 0.24087 0.00000 13 H -0.06174 0.41827 0.00000 14 H -0.35346 0.16671 0.00000 15 H -0.34525 -0.26283 0.00000 16 C 0.10144 -0.21449 0.00000 17 C 0.05129 -0.12473 0.17870 18 C -0.03629 0.14141 0.18752 19 C -0.05010 0.23488 0.00000 20 C -0.03629 0.14141 -0.18752 21 C 0.05129 -0.12473 -0.17870 22 H -0.13472 0.41411 0.00000 23 H -0.06531 0.19697 -0.35734 24 H 0.06029 -0.20980 -0.37148 25 H 0.12438 -0.42731 0.00000 26 H 0.06029 -0.20980 0.37148 27 H -0.06531 0.19697 0.35734 Timing: incl. excl. ----------------------------------------------------------- Forces: 155.642 155.642 6.6% |--| Hamiltonian: 14.854 0.134 0.0% | Atomic: 0.097 0.065 0.0% | XC Correction: 0.032 0.032 0.0% | Calculate atomic Hamiltonians: 4.816 4.816 0.2% | Communicate: 0.000 0.000 0.0% | Initialize Hamiltonian: 0.045 0.045 0.0% | Poisson: 0.122 0.122 0.0% | XC 3D grid: 9.640 4.975 0.2% | van der Waals: 4.665 3.919 0.2% | semilocal: 0.746 0.746 0.0% | LCAO initialization: 3.414 0.770 0.0% | LCAO eigensolver: 1.178 0.000 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.007 0.007 0.0% | Distribute overlap matrix: 0.000 0.000 0.0% | Orbital Layouts: 0.358 0.358 0.0% | Potential matrix: 0.811 0.811 0.0% | LCAO to grid: 0.382 0.382 0.0% | Set positions (LCAO WFS): 1.084 0.001 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 1.079 1.079 0.0% | PWDescriptor: 0.230 0.230 0.0% | SCF-cycle: 2059.125 0.219 0.0% | Davidson: 806.830 547.131 23.3% |--------| calc. matrices: 168.345 168.345 7.2% |--| diagonalize: 0.396 0.396 0.0% | rotate_psi: 90.958 90.958 3.9% |-| Density: 1045.137 0.001 0.0% | Atomic density matrices: 0.109 0.109 0.0% | Mix: 1033.672 1033.672 44.0% |-----------------| Multipole moments: 0.019 0.019 0.0% | Pseudo density: 11.337 6.873 0.3% | Symmetrize density: 4.464 4.464 0.2% | Hamiltonian: 184.259 1.820 0.1% | Atomic: 1.356 0.907 0.0% | XC Correction: 0.449 0.449 0.0% | Calculate atomic Hamiltonians: 65.553 65.553 2.8% || Communicate: 0.002 0.002 0.0% | Poisson: 1.549 1.549 0.1% | XC 3D grid: 113.979 47.876 2.0% || van der Waals: 66.103 55.658 2.4% || semilocal: 10.445 10.445 0.4% | Orthonormalize: 2.637 0.000 0.0% | Band Layouts: 0.000 0.000 0.0% | Inverse Cholesky: 0.000 0.000 0.0% | calc_s_matrix: 0.241 0.241 0.0% | projections: 2.134 2.134 0.1% | rotate_psi: 0.262 0.262 0.0% | Subspace diag: 20.042 0.001 0.0% | Band Layouts: 0.012 0.000 0.0% | Diagonalize: 0.012 0.012 0.0% | Distribute results: 0.000 0.000 0.0% | calc_h_matrix: 12.419 12.419 0.5% | rotate_psi: 7.610 7.610 0.3% | Set symmetry: 0.040 0.040 0.0% | Other: 118.058 118.058 5.0% |-| ----------------------------------------------------------- Total: 2351.364 100.0% Memory usage: 2.67 GiB Date: Sat Mar 25 03:14:34 2017