rendered paste body ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.5573M |___|_| User: s032082@thul.fysik.dtu.dkDate: Mon Dec 14 17:47:31 2009Arch: x86_64Pid: 21175Dir: /home/niflheim/s032082/thul/lib64/python/gpawase: /home/niflheim/s032082/thul/lib/python/ase version: 3.3.0.1328numpy: /opt/numpy/1.3.0/1.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1/lib64/python2.4/site-packages/numpyunits: Angstrom and eVMemory estimate---------------Calculator 123.23 MiB Initial overhead 22.30 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/niflheim/s032082/thul/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/niflheim/s032082/thul/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 17:47:37 +0.1 -10.04926 0 12 +0.0000iter: 2 17:47:38 -0.8 -15.11556 0 +0.0000iter: 3 17:47:38 -1.4 -15.55345 0 +0.0000iter: 4 17:47:43 -1.4 -0.9 -15.01561 0 7 +0.0000iter: 5 17:47:48 -1.8 -1.1 -14.88134 0 7 +0.0000iter: 6 17:47:53 -2.0 -1.4 -14.89459 0 7 +0.0000iter: 7 17:47:58 -2.8 -1.8 -14.91505 0 5 +0.0000iter: 8 17:48:03 -2.4 -2.1 -14.91276 0 5 +0.0000iter: 9 17:48:07 -3.9 -2.8 -14.91376 0 3 +0.0000iter: 10 17:48:12 -4.6 -3.0 -14.91339 0 3 +0.0000iter: 11 17:48:16 -5.0 -3.2 -14.91361 0 4 +0.0000iter: 12 17:48:20 -6.0 -3.5 -14.91405 0 2 +0.0000iter: 13 17:48:25 -5.9 -3.7 -14.91383 0 3 +0.0000iter: 14 17:48:29 -6.8 -4.2 -14.91360 0 2 +0.0000iter: 15 17:48:33 -7.3 -4.5 -14.91370 0 1 +0.0000iter: 16 17:48:37 -7.6 -4.6 -14.91371 0 2 +0.0000iter: 17 17:48:41 -8.0 -4.9 -14.91377 0 1 +0.0000iter: 18 17:48:45 -8.5 -5.3 -14.91372 0 1 +0.0000iter: 19 17:48:49 -8.7 -5.4 -14.91374 0 1 +0.0000iter: 20 17:48:53 -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: [ 5.64359524e-13 5.66112534e-13 2.94439821e-02]Total Magnetic Moment: 0.000000Local Magnetic Moments:0 0.01 0.0 ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.5573M |___|_| User: s032082@thul.fysik.dtu.dkDate: Mon Dec 14 17:48:53 2009Arch: x86_64Pid: 21175Dir: /home/niflheim/s032082/thul/lib64/python/gpawase: /home/niflheim/s032082/thul/lib/python/ase version: 3.3.0.1328numpy: /opt/numpy/1.3.0/1.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1/lib64/python2.4/site-packages/numpyunits: Angstrom and eVMemory estimate---------------Calculator 223.37 MiB Initial overhead 122.45 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 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/niflheim/s032082/thul/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/niflheim/s032082/thul/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 17:49:02 +0.1 0.10949 0 12 -1.0000iter: 2 17:49:02 -0.8 -7.98026 1 -1.0000iter: 3 17:49:02 -1.4 -8.37380 1 -1.0000iter: 4 17:49:08 -1.1 -0.9 -7.80326 0 7 -2.0000iter: 5 17:49:13 -1.4 -1.2 -9.02354 0 7 -2.0000iter: 6 17:49:19 -1.6 -1.3 -9.03673 1 7 -2.0000iter: 7 17:49:24 -2.1 -1.9 -9.08879 0 5 -2.0000iter: 8 17:49:29 -2.7 -2.0 -9.08989 0 4 -2.0000iter: 9 17:49:34 -2.8 -2.1 -9.08933 0 4 -2.0000iter: 10 17:49:39 -3.3 -2.3 -9.08922 0 4 -2.0000iter: 11 17:49:44 -3.9 -2.7 -9.08943 0 4 -2.0000iter: 12 17:49:48 -4.2 -3.0 -9.08912 0 3 -2.0000iter: 13 17:49:51 -4.8 -3.2 -9.08903 0 3 -2.0000iter: 14 17:49:56 -5.5 -3.5 -9.08982 0 2 -2.0000iter: 15 17:50:00 -5.7 -3.7 -9.08962 0 3 -2.0000iter: 16 17:50:05 -6.0 -3.7 -9.08926 0 3 -2.0000iter: 17 17:50:09 -6.9 -4.1 -9.08961 0 2 -2.0000iter: 18 17:50:14 -7.2 -4.7 -9.08980 0 1 -2.0000iter: 19 17:50:18 -7.9 -4.9 -9.08899 0 1 -2.0000iter: 20 17:50:22 -8.4 -4.7 -9.08966 0 1 -2.0000iter: 21 17:50:27 -8.7 -5.3 -9.08956 0 1 -2.0000iter: 22 17:50:31 -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: [ 2.87049053e-13 2.88551801e-13 -2.46674469e-01]Total Magnetic Moment: -2.000000Local Magnetic Moments:0 -0.2576651694671 -0.586229742957 ___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.7.5573M |___|_| User: s032082@thul.fysik.dtu.dkDate: Mon Dec 14 17:50:31 2009Arch: x86_64Pid: 21175Dir: /home/niflheim/s032082/thul/lib64/python/gpawase: /home/niflheim/s032082/thul/lib/python/ase version: 3.3.0.1328numpy: /opt/numpy/1.3.0/1.el5.fys.gfortran.4.1.2.python2.4.acml.4.0.1.acml.4.0.1/lib64/python2.4/site-packages/numpyunits: Angstrom and eVMemory estimate---------------Calculator 320.23 MiB Initial overhead 219.31 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/niflheim/s032082/thul/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/niflheim/s032082/thul/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 17:50:39 +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 17:50:40 -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 17:50:40 -1.4 -8.37380 1 -1.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.999050Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997578iter: 4 17:50:46 -1.1 -0.9 -8.27097 0 7 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.999579Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997531iter: 5 17:50:52 -1.4 -1.2 -9.02351 0 7 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.999147Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997601iter: 6 17:50:58 -1.6 -1.3 -9.03688 1 7 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.998487Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997564iter: 7 17:51:04 -2.1 -1.9 -9.08880 0 5 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.997954Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997315iter: 8 17:51:09 -2.7 -2.0 -9.08992 0 4 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.997790Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997286iter: 9 17:51:14 -2.8 -2.1 -9.08939 0 4 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.997521Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997261iter: 10 17:51:20 -3.3 -2.3 -9.08929 0 4 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.997274Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997244iter: 11 17:51:25 -3.9 -2.7 -9.08951 0 4 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.997135Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997247iter: 12 17:51:30 -4.3 -3.0 -9.08920 0 3 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996722Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997268iter: 13 17:51:36 -4.7 -3.2 -9.08911 0 3 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996707Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997271iter: 14 17:51:40 -4.7 -3.5 -9.08992 0 2 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996680Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997269iter: 15 17:51:45 -5.7 -3.7 -9.08971 0 3 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996648Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997271iter: 16 17:51:50 -6.0 -3.7 -9.08934 0 3 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996642Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997272iter: 17 17:51:54 -6.9 -4.2 -9.08966 0 2 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996632Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997272iter: 18 17:51:59 -7.1 -4.7 -9.08990 0 1 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996630Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997272iter: 19 17:52:03 -7.6 -4.9 -9.08908 0 1 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996624Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997273iter: 20 17:52:08 -8.3 -4.8 -9.08975 0 1 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996623Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997273iter: 21 17:52:12 -8.5 -5.4 -9.08961 0 1 -2.0000Kpt: 0, Spin: 0, Sum_n|<orb|nks>|^2: 0.996623Kpt: 0, Spin: 1, Sum_n|<orb|nks>|^2: 0.997273iter: 22 17:52:16 -9.4 -5.6 -9.08947 0 1 -2.0000------------------------------------Converged After 22 Iterations.Energy Contributions Relative to Reference Atoms:(reference = -3068.48149)-------------------------Kinetic: +18.78099Potential: -15.68356External: +0.00000XC: -12.46069Entropy (-ST): -0.00000Local: +0.27379-------------------------Free Energy: -9.08947Zero Kelvin: -9.08947Fermi Level: -8.45118 Up Down Band Eigenvalues Occupancy Eigenvalues Occupancy 0 -27.98195 1.00000 -28.54402 1.00000 1 -12.88787 1.00000 -14.22589 1.00000 2 -10.95084 1.00000 -11.36914 1.00000 3 -10.09284 1.00000 -11.35976 1.00000 4 -7.50875 0.00000 -11.14075 1.00000 5 -1.34177 0.00000 -3.07571 0.00000 6 -0.37039 0.00000 -2.86155 0.00000 7 3.10026 0.00000 2.57447 0.00000Total Charge: -0.000000 electronsDipole Moment: [ 5.52401391e-13 5.52744785e-13 -2.46683077e-01]Total Magnetic Moment: -2.000000Local Magnetic Moments:0 -0.2577180862711 -0.586221484693Memory usage: 315.42 MBTiming:============================================================Initialization: 0.289 0.1% | Hamiltonian: 0.018 0.0% | Atomic: 0.002 0.0% | xc_correction: 1.472 0.5% | Poisson: 2.339 0.8% | XC 3D grid: 1.485 0.5% | LCAO initialization: 0.747 0.3% | LapackDiagonalizer: 0.000 0.0% | potential matrix: 0.009 0.0% |SCF-cycle: 1.678 0.6% | Hamiltonian: 0.188 0.1% | Atomic: 0.033 0.0% | xc_correction: 26.220 9.2% |----| Poisson: 10.330 3.6% |-| XC 3D grid: 33.435 11.7% |-----| Orthonormalize: 0.142 0.0% | calc_matrix: 0.154 0.1% | inverse_cholesky: 0.001 0.0% | rotate_psi: 0.157 0.1% | RMM-DIIS: 1.130 0.4% | precondition: 1.747 0.6% | Subspace diag: 0.002 0.0% | calc_matrix: 0.850 0.3% | dsyev/zheev: 0.002 0.0% | rotate_psi: 0.109 0.0% |Other: 203.502 71.1% |-----------------------------------|============================================================Total: 286.040 100.0%============================================================date: Mon Dec 14 17:52:17 2009Memory usage: 315.42 MBTiming:============================================================IO: 0.314 0.2% |Initialization: 0.365 0.2% | Hamiltonian: 0.018 0.0% | Atomic: 0.002 0.0% | xc_correction: 1.477 0.7% | Poisson: 2.354 1.2% || XC 3D grid: 1.998 1.0% | LCAO initialization: 0.549 0.3% | LapackDiagonalizer: 0.000 0.0% | potential matrix: 0.009 0.0% |SCF-cycle: 2.149 1.1% || Hamiltonian: 0.402 0.2% | Atomic: 0.036 0.0% | xc_correction: 29.934 14.7% |------| Poisson: 11.905 5.8% |--| XC 3D grid: 41.039 20.2% |---------| Orthonormalize: 0.146 0.1% | calc_matrix: 0.059 0.0% | inverse_cholesky: 0.001 0.0% | rotate_psi: 0.063 0.0% | RMM-DIIS: 0.984 0.5% | precondition: 2.042 1.0% || Subspace diag: 0.002 0.0% | calc_matrix: 0.684 0.3% | dsyev/zheev: 0.002 0.0% | rotate_psi: 0.421 0.2% |Other: 106.543 52.4% |-------------------------|============================================================Total: 203.497 100.0%============================================================date: Mon Dec 14 17:52:17 2009Memory usage: 315.42 MBTiming:============================================================IO: 0.374 0.4% |Initialization: 0.181 0.2% | Hamiltonian: 0.119 0.1% | Atomic: 0.002 0.0% | xc_correction: 1.474 1.4% || Poisson: 2.250 2.1% || XC 3D grid: 1.996 1.9% || LCAO initialization: 0.545 0.5% | LapackDiagonalizer: 0.000 0.0% | potential matrix: 0.009 0.0% |SCF-cycle: 7.956 7.6% |---| Hamiltonian: 0.600 0.6% | Atomic: 0.136 0.1% | xc_correction: 30.228 28.7% |-------------| Poisson: 11.958 11.4% |-----| XC 3D grid: 41.982 39.9% |-------------------| Orthonormalize: 0.145 0.1% | calc_matrix: 0.359 0.3% | inverse_cholesky: 0.001 0.0% | rotate_psi: 0.163 0.2% | RMM-DIIS: 0.980 0.9% | precondition: 2.238 2.1% || Subspace diag: 0.002 0.0% | calc_matrix: 0.582 0.6% | dsyev/zheev: 0.002 0.0% | rotate_psi: 0.119 0.1% |Other: 0.877 0.8% |============================================================Total: 105.279 100.0%============================================================date: Mon Dec 14 17:52:17 2009