rendered paste body ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.5573M |___|_| User: s032082@casimir.fysik.dtu.dkDate: Mon Dec 14 19:35:40 2009Arch: i686Pid: 9551Dir: /home/camp/s032082/lib/python/gpawase: /home/camp/s032082/lib/python/ase version: 3.3.0.1352numpy: /usr/lib/python2.4/site-packages/numpyunits: Angstrom and eVMemory estimate---------------Calculator 117.30 MiB Initial overhead 16.38 MiB Density 19.95 MiB Arrays 9.37 MiB Localized functions 1.76 MiB Mixer 1.54 MiB Interpolator 7.28 MiB Hamiltonian 72.89 MiB Arrays 6.96 MiB Restrictor 4.38 MiB XC 3D grid 41.46 MiB Poisson 19.95 MiB vbar 0.13 MiB Wavefunctions 8.09 MiB Arrays psit_nG 2.05 MiB Eigensolver 3.34 MiB Projectors 0.22 MiB Overlap op 2.05 MiB Kinetic operator 0.43 MiBPositions: 0 O 3.0000 3.0000 4.1503 1 C 3.0000 3.0000 3.0000 .--------------. /| | / | | / | | * | | | | | | | O | | | C | | | | | .--------------. | / / | / / |/ / *--------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 6.000000 0.000000 0.000000 32 0.1875 2. axis: no 0.000000 6.000000 0.000000 32 0.1875 3. axis: no 0.000000 0.000000 7.150340 36 0.1986O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/s032082/share/gpaw-setups-0.5.3574/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741Using partial waves for O as LCAO basisC-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/s032082/share/gpaw-setups-0.5.3574/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635Using partial waves for C as LCAO basisUsing the PBE Exchange-Correlation Functional.Spin-Polarized Calculation.Magnetic Moment: 0.000000Total Charge: 0.000000Fermi Temperature: 0.000000Mode: fdEigen Solver: rmm-diis (3 nearest neighbors central finite-difference stencil)Diagonalizer: LapackInverse Cholesky: LapackPoisson Solver: Jacobi (Mehrstellen finite-difference stencil)Interpolation: 6th OrderReference Energy: -3068.481493Gamma Point CalculationTotal number of cores used: 2Parallelization Over Spin1 k-point in the Irreducible Part of the Brillouin Zone (total: 1)Linear Mixing Parameter: 0.25Pulay Mixing with 3 Old DensitiesNo Damping of Long Wave OscillationsConvergence Criteria:Total Energy Change per Atom: 100 eV / atomIntegral of Absolute Density Change: 100 electronsIntegral of Absolute Eigenstate Change: 1e-09Number of Bands in Calculation: 8Bands to Converge: -1 Lowest BandsNumber of Valence Electrons: 10 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson MagMomiter: 1 19:35:44 +0.1 -10.04926 0 12 +0.0000iter: 2 19:35:44 -0.8 -15.11556 0 +0.0000iter: 3 19:35:44 -1.4 -15.55345 0 +0.0000iter: 4 19:35:48 -1.4 -0.9 -15.01561 0 7 +0.0000iter: 5 19:35:51 -1.8 -1.1 -14.88134 0 7 +0.0000iter: 6 19:35:54 -2.0 -1.4 -14.89459 0 7 +0.0000iter: 7 19:35:57 -2.8 -1.8 -14.91505 0 5 +0.0000iter: 8 19:36:00 -2.4 -2.1 -14.91276 0 5 +0.0000iter: 9 19:36:03 -3.9 -2.8 -14.91376 0 3 +0.0000iter: 10 19:36:06 -4.6 -3.0 -14.91339 0 3 +0.0000iter: 11 19:36:09 -5.0 -3.2 -14.91361 0 4 +0.0000iter: 12 19:36:11 -6.0 -3.5 -14.91405 0 2 +0.0000iter: 13 19:36:14 -5.9 -3.7 -14.91383 0 3 +0.0000iter: 14 19:36:17 -6.8 -4.2 -14.91360 0 2 +0.0000iter: 15 19:36:19 -7.3 -4.5 -14.91370 0 1 +0.0000iter: 16 19:36:22 -7.6 -4.6 -14.91371 0 2 +0.0000iter: 17 19:36:25 -8.0 -4.9 -14.91377 0 1 +0.0000iter: 18 19:36:27 -8.5 -5.3 -14.91372 0 1 +0.0000iter: 19 19:36:30 -8.7 -5.4 -14.91374 0 1 +0.0000iter: 20 19:36:32 -9.5 -5.6 -14.91375 0 1 +0.0000------------------------------------Converged After 20 Iterations.Energy Contributions Relative to Reference Atoms:(reference = -3068.48149)-------------------------Kinetic: +15.85948Potential: -20.02767External: +0.00000XC: -11.01280Entropy (-ST): -0.00000Local: +0.26724-------------------------Free Energy: -14.91375Zero Kelvin: -14.91375Fermi Level: -5.52800 Up Down Band Eigenvalues Occupancy Eigenvalues Occupancy 0 -28.95774 1.00000 -28.95774 1.00000 1 -14.07439 1.00000 -14.07439 1.00000 2 -11.59581 1.00000 -11.59581 1.00000 3 -11.59581 1.00000 -11.59581 1.00000 4 -8.98701 1.00000 -8.98701 1.00000 5 -2.06900 0.00000 -2.06900 0.00000 6 -2.06900 0.00000 -2.06900 0.00000 7 2.67999 0.00000 2.67999 0.00000Total Charge: -0.000000 electronsDipole Moment: [ 5.14235628e-13 5.15477170e-13 2.94439821e-02]Total Magnetic Moment: 0.000000Local Magnetic Moments:0 -3.66497914532e-151 9.77457151105e-16 ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.5573M |___|_| User: s032082@casimir.fysik.dtu.dkDate: Mon Dec 14 19:36:32 2009Arch: i686Pid: 9551Dir: /home/camp/s032082/lib/python/gpawase: /home/camp/s032082/lib/python/ase version: 3.3.0.1352numpy: /usr/lib/python2.4/site-packages/numpyunits: Angstrom and eVMemory estimate---------------Calculator 216.98 MiB Initial overhead 116.06 MiB Density 19.95 MiB Arrays 9.37 MiB Localized functions 1.76 MiB Mixer 1.54 MiB Interpolator 7.28 MiB Hamiltonian 72.89 MiB Arrays 6.96 MiB Restrictor 4.38 MiB XC 3D grid 41.46 MiB Poisson 19.95 MiB vbar 0.13 MiB Wavefunctions 8.09 MiB Arrays psit_nG 2.05 MiB Eigensolver 3.34 MiB Projectors 0.22 MiB Overlap op 2.05 MiB Kinetic operator 0.43 MiBPositions: 0 O 3.0000 3.0000 4.1503 1 C 3.0000 3.0000 3.0000 .--------------. /| | / | | / | | * | | | | | | | O | | | C | | | | | .--------------. | / / | / / |/ / *--------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 6.000000 0.000000 0.000000 32 0.1875 2. axis: no 0.000000 6.000000 0.000000 32 0.1875 3. axis: no 0.000000 0.000000 7.150340 36 0.1986O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/s032082/share/gpaw-setups-0.5.3574/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741Using partial waves for O as LCAO basisC-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/s032082/share/gpaw-setups-0.5.3574/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635Using partial waves for C as LCAO basisUsing the PBE Exchange-Correlation Functional.Spin-Polarized Calculation.Magnetic Moment: 0.000000Total Charge: 0.000000Fermi Temperature: 0.000001Mode: fdEigen Solver: rmm-diis (3 nearest neighbors central finite-difference stencil)Diagonalizer: LapackInverse Cholesky: LapackPoisson Solver: Jacobi (Mehrstellen finite-difference stencil)Interpolation: 6th OrderReference Energy: -3068.481493Gamma Point CalculationTotal number of cores used: 2Parallelization Over Spin1 k-point in the Irreducible Part of the Brillouin Zone (total: 1)Linear Mixing Parameter: 0.25Pulay Mixing with 3 Old DensitiesNo Damping of Long Wave OscillationsConvergence Criteria:Total Energy Change per Atom: 100 eV / atomIntegral of Absolute Density Change: 100 electronsIntegral of Absolute Eigenstate Change: 1e-09Number of Bands in Calculation: 8Bands to Converge: -1 Lowest BandsNumber of Valence Electrons: 10 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson MagMomiter: 1 19:36:37 +0.1 0.10949 0 12 -1.0000iter: 2 19:36:37 -0.8 -7.98026 1 -1.0000iter: 3 19:36:37 -1.4 -8.37380 1 -1.0000iter: 4 19:36:40 -1.1 -0.9 -7.79135 0 7 -2.0000iter: 5 19:36:44 -1.4 -1.2 -9.02354 0 7 -2.0000iter: 6 19:36:47 -1.6 -1.3 -9.03673 1 7 -2.0000iter: 7 19:36:50 -2.1 -1.9 -9.08879 0 5 -2.0000iter: 8 19:36:53 -2.7 -2.0 -9.08989 0 4 -2.0000iter: 9 19:36:56 -2.8 -2.1 -9.08933 0 4 -2.0000iter: 10 19:36:58 -3.3 -2.3 -9.08922 0 4 -2.0000iter: 11 19:37:01 -3.9 -2.7 -9.08943 0 4 -2.0000iter: 12 19:37:04 -4.2 -3.0 -9.08912 0 3 -2.0000iter: 13 19:37:07 -4.8 -3.2 -9.08903 0 3 -2.0000iter: 14 19:37:09 -5.5 -3.5 -9.08982 0 2 -2.0000iter: 15 19:37:12 -5.7 -3.7 -9.08962 0 3 -2.0000iter: 16 19:37:15 -6.0 -3.7 -9.08926 0 3 -2.0000iter: 17 19:37:18 -6.9 -4.1 -9.08961 0 2 -2.0000iter: 18 19:37:20 -7.2 -4.7 -9.08980 0 1 -2.0000iter: 19 19:37:23 -7.9 -4.9 -9.08899 0 1 -2.0000iter: 20 19:37:25 -8.4 -4.7 -9.08966 0 1 -2.0000iter: 21 19:37:28 -8.7 -5.3 -9.08956 0 1 -2.0000iter: 22 19:37:30 -9.3 -5.6 -9.08941 0 1 -2.0000------------------------------------Converged After 22 Iterations.Energy Contributions Relative to Reference Atoms:(reference = -3068.48149)-------------------------Kinetic: +18.78009Potential: -15.68334External: +0.00000XC: -12.46001Entropy (-ST): -0.00000Local: +0.27384-------------------------Free Energy: -9.08941Zero Kelvin: -9.08941Fermi Level: -8.45096 Up Down Band Eigenvalues Occupancy Eigenvalues Occupancy 0 -27.98209 1.00000 -28.54423 1.00000 1 -12.88795 1.00000 -14.22614 1.00000 2 -10.95012 1.00000 -11.36928 1.00000 3 -10.09378 1.00000 -11.35984 1.00000 4 -7.50868 0.00000 -11.14102 1.00000 5 -1.34000 0.00000 -3.07570 0.00000 6 -0.37216 0.00000 -2.86205 0.00000 7 3.10039 0.00000 2.57354 0.00000Total Charge: -0.000000 electronsDipole Moment: [ 1.60967301e-15 -1.56317192e-15 -2.46674469e-01]Total Magnetic Moment: -2.000000Local Magnetic Moments:0 -0.2576651694671 -0.586229742952 ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.5573M |___|_| User: s032082@casimir.fysik.dtu.dkDate: Mon Dec 14 19:37:30 2009Arch: i686Pid: 9551Dir: /home/camp/s032082/lib/python/gpawase: /home/camp/s032082/lib/python/ase version: 3.3.0.1352numpy: /usr/lib/python2.4/site-packages/numpyunits: Angstrom and eVMemory estimate---------------Calculator 312.87 MiB Initial overhead 211.95 MiB Density 19.95 MiB Arrays 9.37 MiB Localized functions 1.76 MiB Mixer 1.54 MiB Interpolator 7.28 MiB Hamiltonian 72.89 MiB Arrays 6.96 MiB Restrictor 4.38 MiB XC 3D grid 41.46 MiB Poisson 19.95 MiB vbar 0.13 MiB Wavefunctions 8.09 MiB Arrays psit_nG 2.05 MiB Eigensolver 3.34 MiB Projectors 0.22 MiB Overlap op 2.05 MiB Kinetic operator 0.43 MiBPositions: 0 O 3.0000 3.0000 4.1503 1 C 3.0000 3.0000 3.0000 .--------------. /| | / | | / | | * | | | | | | | O | | | C | | | | | .--------------. | / / | / / |/ / *--------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 6.000000 0.000000 0.000000 32 0.1875 2. axis: no 0.000000 6.000000 0.000000 32 0.1875 3. axis: no 0.000000 0.000000 7.150340 36 0.1986O-setup: name : Oxygen id : c7d727ddbf81696289a2bba6bb064aec Z : 8 valence: 6 core : 2 charge : 0.0 file : /home/camp/s032082/share/gpaw-setups-0.5.3574/O.PBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.961 0.741 2p(4) -9.029 0.741 *s 3.251 0.741 *p 18.182 0.741 *d 0.000 0.741Using partial waves for O as LCAO basisC-setup: name : Carbon id : 4aa54d4b901d75f77cc0ea3eec22967b Z : 6 valence: 4 core : 2 charge : 0.0 file : /home/camp/s032082/share/gpaw-setups-0.5.3574/C.PBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.751 0.635 2p(2) -5.284 0.635 *s 13.461 0.635 *p 21.927 0.635 *d 0.000 0.635Using partial waves for C as LCAO basisUsing the PBE Exchange-Correlation Functional.Spin-Polarized Calculation.Magnetic Moment: 0.000000Total Charge: 0.000000Fermi Temperature: 0.000001Mode: fdEigen Solver: rmm-diis (3 nearest neighbors central finite-difference stencil)Diagonalizer: LapackInverse Cholesky: LapackPoisson Solver: Jacobi (Mehrstellen finite-difference stencil)Interpolation: 6th OrderReference Energy: -3068.481493Gamma Point CalculationTotal number of cores used: 2Parallelization Over Spin1 k-point in the Irreducible Part of the Brillouin Zone (total: 1)Linear Mixing Parameter: 0.25Pulay Mixing with 3 Old DensitiesNo Damping of Long Wave OscillationsConvergence Criteria:Total Energy Change per Atom: 100 eV / atomIntegral of Absolute Density Change: 100 electronsIntegral of Absolute Eigenstate Change: 1e-09Number of Bands in Calculation: 8Bands to Converge: -1 Lowest BandsNumber of Valence Electrons: 10Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.994766Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.994766 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson MagMomiter: 1 19:37:35 +0.1 0.10949 0 12 -1.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996074Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.996074iter: 2 19:37:35 -0.8 -7.98026 1 -1.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.997206Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997206iter: 3 19:37:35 -1.4 -8.37380 1 -1.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.999008Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997572iter: 4 19:37:38 -1.1 -0.9 -8.27106 0 7 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.999572Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997527iter: 5 19:37:42 -1.4 -1.2 -9.02352 0 7 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.999178Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997600iter: 6 19:37:45 -1.6 -1.3 -9.03674 1 7 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.998583Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997564iter: 7 19:37:48 -2.1 -1.9 -9.08878 0 5 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.998033Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997315iter: 8 19:37:51 -2.7 -2.0 -9.08989 0 4 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.997907Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997286iter: 9 19:37:54 -2.8 -2.1 -9.08933 0 4 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.997665Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997262iter: 10 19:37:57 -3.3 -2.3 -9.08922 0 4 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.997361Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997245iter: 11 19:38:00 -3.9 -2.7 -9.08943 0 4 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.997279Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997248iter: 12 19:38:03 -4.2 -3.0 -9.08912 0 3 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996926Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997268iter: 13 19:38:05 -4.8 -3.2 -9.08904 0 3 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996912Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997271iter: 14 19:38:08 -5.4 -3.5 -9.08982 0 2 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996911Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997269iter: 15 19:38:11 -5.7 -3.7 -9.08962 0 3 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996889Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997271iter: 16 19:38:14 -6.1 -3.7 -9.08926 0 3 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996886Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997272iter: 17 19:38:16 -7.0 -4.1 -9.08961 0 2 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996882Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997272iter: 18 19:38:19 -7.2 -4.7 -9.08981 0 1 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996880Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997273iter: 19 19:38:21 -7.9 -4.9 -9.08899 0 1 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996875Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997273iter: 20 19:38:24 -8.4 -4.7 -9.08967 0 1 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996875Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997273iter: 21 19:38:27 -8.4 -5.3 -9.08956 0 1 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996875Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997273iter: 22 19:38:29 -9.3 -5.6 -9.08942 0 1 -2.0000------------------------------------Converged After 22 Iterations.Energy Contributions Relative to Reference Atoms:(reference = -3068.48149)-------------------------Kinetic: +18.78012Potential: -15.68332External: +0.00000XC: -12.46005Entropy (-ST): -0.00000Local: +0.27384-------------------------Free Energy: -9.08942Zero Kelvin: -9.08942Fermi Level: -8.45098 Up Down Band Eigenvalues Occupancy Eigenvalues Occupancy 0 -27.98208 1.00000 -28.54422 1.00000 1 -12.88795 1.00000 -14.22613 1.00000 2 -10.95017 1.00000 -11.36927 1.00000 3 -10.09371 1.00000 -11.35984 1.00000 4 -7.50869 0.00000 -11.14100 1.00000 5 -1.34013 0.00000 -3.07571 0.00000 6 -0.37203 0.00000 -2.86202 0.00000 7 3.10038 0.00000 2.57361 0.00000Total Charge: -0.000000 electronsDipole Moment: [ 7.86668746e-13 7.89491146e-13 -2.46675122e-01]Total Magnetic Moment: -2.000000Local Magnetic Moments:0 -0.2576689838041 -0.586229040583Memory usage: 307.29 MBTiming:============================================================Initialization: 0.264 0.2% | Hamiltonian: 0.049 0.0% | Atomic: 0.001 0.0% | xc_correction: 0.796 0.5% | Poisson: 1.421 0.8% | XC 3D grid: 1.324 0.8% | LCAO initialization: 0.210 0.1% | LapackDiagonalizer: 0.001 0.0% | potential matrix: 0.006 0.0% |SCF-cycle: 0.781 0.5% | Hamiltonian: 0.582 0.3% | Atomic: 0.026 0.0% | xc_correction: 13.825 8.2% |---| Poisson: 6.833 4.0% |-| XC 3D grid: 23.644 14.0% |------| Orthonormalize: 0.031 0.0% | calc_matrix: 0.071 0.0% | inverse_cholesky: 0.001 0.0% | rotate_psi: 0.065 0.0% | RMM-DIIS: 0.729 0.4% | precondition: 1.061 0.6% | Subspace diag: 0.002 0.0% | calc_matrix: 0.510 0.3% | dsyev/zheev: 0.001 0.0% | rotate_psi: 0.234 0.1% |Other: 116.915 69.0% |----------------------------------|============================================================Total: 169.384 100.0%============================================================date: Mon Dec 14 19:38:29 2009Memory usage: 307.29 MBTiming:============================================================IO: 0.019 0.0% |Initialization: 0.104 0.1% | Hamiltonian: 0.044 0.0% | Atomic: 0.001 0.0% | xc_correction: 0.801 0.7% | Poisson: 1.473 1.3% || XC 3D grid: 1.313 1.1% || LCAO initialization: 0.206 0.2% | LapackDiagonalizer: 0.000 0.0% | potential matrix: 0.007 0.0% |SCF-cycle: 1.208 1.0% || Hamiltonian: 0.690 0.6% | Atomic: 0.036 0.0% | xc_correction: 15.475 13.2% |------| Poisson: 7.632 6.5% |--| XC 3D grid: 25.920 22.2% |----------| Orthonormalize: 0.035 0.0% | calc_matrix: 0.080 0.1% | inverse_cholesky: 0.001 0.0% | rotate_psi: 0.075 0.1% | RMM-DIIS: 0.811 0.7% | precondition: 1.178 1.0% || Subspace diag: 0.002 0.0% | calc_matrix: 0.536 0.5% | dsyev/zheev: 0.001 0.0% | rotate_psi: 0.264 0.2% |Other: 59.000 50.5% |------------------------|============================================================Total: 116.912 100.0%============================================================date: Mon Dec 14 19:38:29 2009Memory usage: 307.29 MBTiming:============================================================IO: 0.020 0.0% |Initialization: 0.104 0.2% | Hamiltonian: 0.042 0.1% | Atomic: 0.001 0.0% | xc_correction: 0.798 1.4% || Poisson: 1.428 2.4% || XC 3D grid: 1.325 2.3% || LCAO initialization: 0.206 0.4% | LapackDiagonalizer: 0.000 0.0% | potential matrix: 0.007 0.0% |SCF-cycle: 2.328 4.0% |-| Hamiltonian: 0.632 1.1% || Atomic: 0.032 0.1% | xc_correction: 15.486 26.3% |------------| Poisson: 7.552 12.8% |-----| XC 3D grid: 25.830 43.9% |---------------------| Orthonormalize: 0.035 0.1% | calc_matrix: 0.081 0.1% | inverse_cholesky: 0.001 0.0% | rotate_psi: 0.077 0.1% | RMM-DIIS: 0.798 1.4% || precondition: 1.179 2.0% || Subspace diag: 0.002 0.0% | calc_matrix: 0.522 0.9% | dsyev/zheev: 0.001 0.0% | rotate_psi: 0.215 0.4% |Other: 0.166 0.3% |============================================================Total: 58.868 100.0%============================================================date: Mon Dec 14 19:38:29 2009