___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.5572 |___|_| User: s032082@ulam.fysik.dtu.dk Date: Mon Dec 14 16:25:53 2009 Arch: i686 Pid: 10814 Dir: /home/camp/s032082/lib/python/gpaw ase: /home/camp/s032082/lib/python/ase version: 3.3.0.1345 numpy: /usr/lib/python2.4/site-packages/numpy units: Angstrom and eV Memory estimate --------------- Calculator 117.37 MiB Initial overhead 16.45 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 MiB Positions: 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 0.1986 O-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 0.741 Using partial waves for O as LCAO basis C-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 0.635 Using partial waves for C as LCAO basis Using the PBE Exchange-Correlation Functional. Spin-Polarized Calculation. Magnetic Moment: 0.000000 Total Charge: 0.000000 Fermi Temperature: 0.000000 Mode: fd Eigen Solver: rmm-diis (3 nearest neighbors central finite-difference stencil) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: Jacobi (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -3068.481493 Gamma Point Calculation Total number of cores used: 2 Parallelization Over Spin 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.25 Pulay Mixing with 3 Old Densities No Damping of Long Wave Oscillations Convergence Criteria: Total Energy Change per Atom: 100 eV / atom Integral of Absolute Density Change: 100 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 8 Bands to Converge: -1 Lowest Bands Number of Valence Electrons: 10 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson MagMom iter: 1 16:25:56 +0.1 -10.04926 0 12 +0.0000 iter: 2 16:25:56 -0.8 -15.11556 0 +0.0000 iter: 3 16:25:56 -1.4 -15.55345 0 +0.0000 iter: 4 16:25:59 -1.4 -0.9 -15.01561 0 7 +0.0000 iter: 5 16:26:01 -1.8 -1.1 -14.88134 0 7 +0.0000 iter: 6 16:26:04 -2.0 -1.4 -14.89459 0 7 +0.0000 iter: 7 16:26:06 -2.8 -1.8 -14.91505 0 5 +0.0000 iter: 8 16:26:08 -2.4 -2.1 -14.91276 0 5 +0.0000 iter: 9 16:26:10 -3.9 -2.8 -14.91376 0 3 +0.0000 iter: 10 16:26:12 -4.6 -3.0 -14.91339 0 3 +0.0000 iter: 11 16:26:14 -5.0 -3.2 -14.91361 0 4 +0.0000 iter: 12 16:26:16 -6.0 -3.5 -14.91405 0 2 +0.0000 iter: 13 16:26:19 -5.9 -3.7 -14.91383 0 3 +0.0000 iter: 14 16:26:20 -6.8 -4.2 -14.91360 0 2 +0.0000 iter: 15 16:26:22 -7.3 -4.5 -14.91370 0 1 +0.0000 iter: 16 16:26:24 -7.6 -4.6 -14.91371 0 2 +0.0000 iter: 17 16:26:27 -8.0 -4.9 -14.91377 0 1 +0.0000 iter: 18 16:26:29 -8.5 -5.3 -14.91372 0 1 +0.0000 iter: 19 16:26:31 -8.7 -5.4 -14.91374 0 1 +0.0000 iter: 20 16:26:33 -9.5 -5.6 -14.91375 0 1 +0.0000 ------------------------------------ Converged After 20 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -3068.48149) ------------------------- Kinetic: +15.85948 Potential: -20.02767 External: +0.00000 XC: -11.01280 Entropy (-ST): -0.00000 Local: +0.26724 ------------------------- Free Energy: -14.91375 Zero Kelvin: -14.91375 Fermi 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 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [ 5.14235628e-13 5.15477170e-13 2.94439821e-02] Total Magnetic Moment: 0.000000 Local Magnetic Moments: 0 -3.66497914532e-15 1 9.77457151105e-16 ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.5572 |___|_| User: s032082@ulam.fysik.dtu.dk Date: Mon Dec 14 16:26:33 2009 Arch: i686 Pid: 10814 Dir: /home/camp/s032082/lib/python/gpaw ase: /home/camp/s032082/lib/python/ase version: 3.3.0.1345 numpy: /usr/lib/python2.4/site-packages/numpy units: Angstrom and eV Memory estimate --------------- Calculator 217.33 MiB Initial overhead 116.41 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 MiB Positions: 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 0.1986 O-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 0.741 Using partial waves for O as LCAO basis C-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 0.635 Using partial waves for C as LCAO basis Using the PBE Exchange-Correlation Functional. Spin-Polarized Calculation. Magnetic Moment: 0.000000 Total Charge: 0.000000 Fermi Temperature: 0.000001 Mode: fd Eigen Solver: rmm-diis (3 nearest neighbors central finite-difference stencil) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: Jacobi (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -3068.481493 Gamma Point Calculation Total number of cores used: 2 Parallelization Over Spin 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.25 Pulay Mixing with 3 Old Densities No Damping of Long Wave Oscillations Convergence Criteria: Total Energy Change per Atom: 100 eV / atom Integral of Absolute Density Change: 100 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 8 Bands to Converge: -1 Lowest Bands Number of Valence Electrons: 10 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson MagMom iter: 1 16:26:36 +0.1 0.10949 0 12 -1.0000 iter: 2 16:26:36 -0.8 -7.98026 1 -1.0000 iter: 3 16:26:36 -1.4 -8.37380 1 -1.0000 iter: 4 16:26:39 -1.1 -0.9 -7.79135 0 7 -2.0000 iter: 5 16:26:41 -1.4 -1.2 -9.02354 0 7 -2.0000 iter: 6 16:26:44 -1.6 -1.3 -9.03673 1 7 -2.0000 iter: 7 16:26:46 -2.1 -1.9 -9.08879 0 5 -2.0000 iter: 8 16:26:48 -2.7 -2.0 -9.08989 0 4 -2.0000 iter: 9 16:26:50 -2.8 -2.1 -9.08933 0 4 -2.0000 iter: 10 16:26:52 -3.3 -2.3 -9.08922 0 4 -2.0000 iter: 11 16:26:55 -3.9 -2.7 -9.08943 0 4 -2.0000 iter: 12 16:26:57 -4.2 -3.0 -9.08912 0 3 -2.0000 iter: 13 16:26:59 -4.8 -3.2 -9.08903 0 3 -2.0000 iter: 14 16:27:01 -5.5 -3.5 -9.08982 0 2 -2.0000 iter: 15 16:27:03 -5.7 -3.7 -9.08962 0 3 -2.0000 iter: 16 16:27:05 -6.0 -3.7 -9.08926 0 3 -2.0000 iter: 17 16:27:07 -6.9 -4.1 -9.08961 0 2 -2.0000 iter: 18 16:27:09 -7.2 -4.7 -9.08980 0 1 -2.0000 iter: 19 16:27:11 -7.9 -4.9 -9.08899 0 1 -2.0000 iter: 20 16:27:12 -8.4 -4.7 -9.08966 0 1 -2.0000 iter: 21 16:27:14 -8.7 -5.3 -9.08956 0 1 -2.0000 iter: 22 16:27:16 -9.3 -5.6 -9.08941 0 1 -2.0000 ------------------------------------ Converged After 22 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -3068.48149) ------------------------- Kinetic: +18.78009 Potential: -15.68334 External: +0.00000 XC: -12.46001 Entropy (-ST): -0.00000 Local: +0.27384 ------------------------- Free Energy: -9.08941 Zero Kelvin: -9.08941 Fermi 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 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [ 1.60967301e-15 -1.56317192e-15 -2.46674469e-01] Total Magnetic Moment: -2.000000 Local Magnetic Moments: 0 -0.257665169467 1 -0.586229742952 ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.5572 |___|_| User: s032082@ulam.fysik.dtu.dk Date: Mon Dec 14 16:27:16 2009 Arch: i686 Pid: 10814 Dir: /home/camp/s032082/lib/python/gpaw ase: /home/camp/s032082/lib/python/ase version: 3.3.0.1345 numpy: /usr/lib/python2.4/site-packages/numpy units: Angstrom and eV Memory estimate --------------- Calculator 312.86 MiB Initial overhead 211.93 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 MiB Positions: 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 0.1986 O-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 0.741 Using partial waves for O as LCAO basis C-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 0.635 Using partial waves for C as LCAO basis Using the PBE Exchange-Correlation Functional. Spin-Polarized Calculation. Magnetic Moment: 0.000000 Total Charge: 0.000000 Fermi Temperature: 0.000001 Mode: fd Eigen Solver: rmm-diis (3 nearest neighbors central finite-difference stencil) Diagonalizer: Lapack Inverse Cholesky: Lapack Poisson Solver: Jacobi (Mehrstellen finite-difference stencil) Interpolation: 6th Order Reference Energy: -3068.481493 Gamma Point Calculation Total number of cores used: 2 Parallelization Over Spin 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.25 Pulay Mixing with 3 Old Densities No Damping of Long Wave Oscillations Convergence Criteria: Total Energy Change per Atom: 100 eV / atom Integral of Absolute Density Change: 100 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 8 Bands to Converge: -1 Lowest Bands Number of Valence Electrons: 10 Kpt: 0, Spin: 0, Sum_n||^2: 0.994766 Kpt: 0, Spin: 1, Sum_n||^2: 0.994766 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson MagMom iter: 1 16:27:19 +0.1 0.10949 0 12 -1.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.996074 Kpt: 0, Spin: 1, Sum_n||^2: 0.996074 iter: 2 16:27:20 -0.8 -7.98026 1 -1.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.997206 Kpt: 0, Spin: 1, Sum_n||^2: 0.997206 iter: 3 16:27:20 -1.4 -8.37380 1 -1.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.999008 Kpt: 0, Spin: 1, Sum_n||^2: 0.997572 iter: 4 16:27:22 -1.1 -0.9 -8.27106 0 7 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.999572 Kpt: 0, Spin: 1, Sum_n||^2: 0.997527 iter: 5 16:27:25 -1.4 -1.2 -9.02352 0 7 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.999178 Kpt: 0, Spin: 1, Sum_n||^2: 0.997600 iter: 6 16:27:27 -1.6 -1.3 -9.03674 1 7 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.998583 Kpt: 0, Spin: 1, Sum_n||^2: 0.997564 iter: 7 16:27:29 -2.1 -1.9 -9.08878 0 5 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.998033 Kpt: 0, Spin: 1, Sum_n||^2: 0.997315 iter: 8 16:27:31 -2.7 -2.0 -9.08989 0 4 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.997907 Kpt: 0, Spin: 1, Sum_n||^2: 0.997286 iter: 9 16:27:34 -2.8 -2.1 -9.08933 0 4 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.997665 Kpt: 0, Spin: 1, Sum_n||^2: 0.997262 iter: 10 16:27:36 -3.3 -2.3 -9.08922 0 4 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.997361 Kpt: 0, Spin: 1, Sum_n||^2: 0.997245 iter: 11 16:27:38 -3.9 -2.7 -9.08943 0 4 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.997279 Kpt: 0, Spin: 1, Sum_n||^2: 0.997248 iter: 12 16:27:40 -4.2 -3.0 -9.08912 0 3 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.996926 Kpt: 0, Spin: 1, Sum_n||^2: 0.997268 iter: 13 16:27:42 -4.8 -3.2 -9.08904 0 3 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.996912 Kpt: 0, Spin: 1, Sum_n||^2: 0.997271 iter: 14 16:27:44 -5.4 -3.5 -9.08982 0 2 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.996911 Kpt: 0, Spin: 1, Sum_n||^2: 0.997269 iter: 15 16:27:46 -5.7 -3.7 -9.08962 0 3 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.996889 Kpt: 0, Spin: 1, Sum_n||^2: 0.997271 iter: 16 16:27:48 -6.1 -3.7 -9.08926 0 3 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.996886 Kpt: 0, Spin: 1, Sum_n||^2: 0.997272 iter: 17 16:27:50 -7.0 -4.1 -9.08961 0 2 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.996882 Kpt: 0, Spin: 1, Sum_n||^2: 0.997272 iter: 18 16:27:52 -7.2 -4.7 -9.08981 0 1 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.996880 Kpt: 0, Spin: 1, Sum_n||^2: 0.997273 iter: 19 16:27:54 -7.9 -4.9 -9.08899 0 1 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.996875 Kpt: 0, Spin: 1, Sum_n||^2: 0.997273 iter: 20 16:27:56 -8.4 -4.7 -9.08967 0 1 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.996875 Kpt: 0, Spin: 1, Sum_n||^2: 0.997273 iter: 21 16:27:58 -8.4 -5.3 -9.08956 0 1 -2.0000 Kpt: 0, Spin: 0, Sum_n||^2: 0.996875 Kpt: 0, Spin: 1, Sum_n||^2: 0.997273 iter: 22 16:28:00 -9.3 -5.6 -9.08942 0 1 -2.0000 ------------------------------------ Converged After 22 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -3068.48149) ------------------------- Kinetic: +18.78012 Potential: -15.68332 External: +0.00000 XC: -12.46005 Entropy (-ST): -0.00000 Local: +0.27384 ------------------------- Free Energy: -9.08942 Zero Kelvin: -9.08942 Fermi 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 0.00000 Total Charge: -0.000000 electrons Dipole Moment: [ 7.86668746e-13 7.89491146e-13 -2.46675122e-01] Total Magnetic Moment: -2.000000 Local Magnetic Moments: 0 -0.257668983804 1 -0.586229040583 Memory usage: 307.32 MB Timing: ============================================================ Initialization: 0.212 0.2% | Hamiltonian: 0.044 0.0% | Atomic: 0.001 0.0% | xc_correction: 0.593 0.5% | Poisson: 1.043 0.8% | XC 3D grid: 0.975 0.8% | LCAO initialization: 0.159 0.1% | LapackDiagonalizer: 0.001 0.0% | potential matrix: 0.005 0.0% | SCF-cycle: 0.822 0.6% | Hamiltonian: 0.525 0.4% | Atomic: 0.024 0.0% | xc_correction: 10.674 8.4% |---| Poisson: 5.190 4.1% |-| XC 3D grid: 17.363 13.7% |------| Orthonormalize: 0.024 0.0% | calc_matrix: 0.056 0.0% | inverse_cholesky: 0.001 0.0% | rotate_psi: 0.052 0.0% | RMM-DIIS: 0.559 0.4% | precondition: 0.794 0.6% | Subspace diag: 0.002 0.0% | calc_matrix: 0.396 0.3% | dsyev/zheev: 0.001 0.0% | rotate_psi: 0.168 0.1% | Other: 87.373 68.8% |---------------------------------| ============================================================ Total: 127.055 100.0% ============================================================ date: Mon Dec 14 16:28:00 2009 Memory usage: 307.32 MB Timing: ============================================================ IO: 0.014 0.0% | Initialization: 0.075 0.1% | Hamiltonian: 0.038 0.0% | Atomic: 0.001 0.0% | xc_correction: 0.613 0.7% | Poisson: 1.081 1.2% || XC 3D grid: 0.932 1.1% || LCAO initialization: 0.157 0.2% | LapackDiagonalizer: 0.000 0.0% | potential matrix: 0.005 0.0% | SCF-cycle: 0.929 1.1% || Hamiltonian: 0.638 0.7% | Atomic: 0.027 0.0% | xc_correction: 11.692 13.4% |------| Poisson: 5.941 6.8% |--| XC 3D grid: 19.037 21.8% |----------| Orthonormalize: 0.026 0.0% | calc_matrix: 0.061 0.1% | inverse_cholesky: 0.001 0.0% | rotate_psi: 0.055 0.1% | RMM-DIIS: 0.603 0.7% | precondition: 0.865 1.0% | Subspace diag: 0.002 0.0% | calc_matrix: 0.430 0.5% | dsyev/zheev: 0.001 0.0% | rotate_psi: 0.187 0.2% | Other: 43.958 50.3% |------------------------| ============================================================ Total: 87.370 100.0% ============================================================ date: Mon Dec 14 16:28:00 2009 Memory usage: 307.32 MB Timing: ============================================================ IO: 0.019 0.0% | Initialization: 0.075 0.2% | Hamiltonian: 0.037 0.1% | Atomic: 0.002 0.0% | xc_correction: 0.601 1.4% || Poisson: 1.070 2.4% || XC 3D grid: 0.954 2.2% || LCAO initialization: 0.160 0.4% | LapackDiagonalizer: 0.000 0.0% | potential matrix: 0.005 0.0% | SCF-cycle: 1.194 2.7% || Hamiltonian: 0.621 1.4% || Atomic: 0.027 0.1% | xc_correction: 11.670 26.6% |------------| Poisson: 5.974 13.6% |------| XC 3D grid: 18.984 43.3% |---------------------| Orthonormalize: 0.026 0.1% | calc_matrix: 0.062 0.1% | inverse_cholesky: 0.001 0.0% | rotate_psi: 0.061 0.1% | RMM-DIIS: 0.611 1.4% || precondition: 0.880 2.0% || Subspace diag: 0.002 0.0% | calc_matrix: 0.495 1.1% || dsyev/zheev: 0.001 0.0% | rotate_psi: 0.193 0.4% | Other: 0.138 0.3% | ============================================================ Total: 43.863 100.0% ============================================================ date: Mon Dec 14 16:28:00 2009