___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.8.6558 |___|_| User: kleis@b082.dcsc.fysik.dtu.dk Date: Tue Nov 2 09:02:52 2010 Arch: x86_64 Pid: 29520 Dir: /home/niflheim/kleis/gpaw/gpaw ase: /home/niflheim/kleis/ase/ase version: 3.5.0 numpy: /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/numpy units: Angstrom and eV Memory estimate --------------- Calculator 248.42 MiB Initial overhead 54.39 MiB Density 18.08 MiB Arrays 2.59 MiB Localized functions 11.43 MiB Mixer 1.00 MiB Interpolator 3.06 MiB Hamiltonian 18.88 MiB Arrays 1.69 MiB Restrictor 1.90 MiB XC 3D grid 7.50 MiB Poisson 6.93 MiB vbar 0.85 MiB Wavefunctions 157.07 MiB Arrays psit_nG 92.04 MiB Eigensolver 31.68 MiB Projectors 1.91 MiB Overlap op 31.04 MiB Kinetic operator 0.40 MiB Positions: 0 Au 2.1090 1.4913 10.0000 1 Au 6.3270 1.4913 10.0000 2 Au 2.1090 4.4739 10.0000 3 Au 6.3270 4.4739 10.0000 4 Au 0.0000 0.0000 11.4913 5 Au 4.2180 0.0000 11.4913 6 Au 0.0000 2.9826 11.4913 7 Au 4.2180 2.9826 11.4913 8 Au 2.1090 1.4913 12.9826 9 Au 6.3270 1.4913 12.9826 10 Au 2.1090 4.4739 12.9826 11 Au 6.3270 4.4739 12.9826 12 Au 0.0000 0.0000 14.4739 13 Au 4.2180 0.0000 14.4739 14 Au 0.0000 2.9826 14.4739 15 Au 4.2180 2.9826 14.4739 16 Au 2.1090 1.4913 7.0174 17 Au 6.3270 1.4913 7.0174 18 Au 2.1090 4.4739 7.0174 19 Au 6.3270 4.4739 7.0174 20 Au 0.0000 0.0000 8.5087 21 Au 4.2180 0.0000 8.5087 22 Au 0.0000 2.9826 8.5087 23 Au 4.2180 2.9826 8.5087 24 O 0.0000 1.4913 15.8439 .--------------------. /| | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |OAu| Au | | | Au Au | Au | Au | | | Au Au | | Au| Au | | | Au Au | Au | Au | | | Au Au | | Au| Au Au Au | | | | Au | Au Au Au | | | | | | | | | | | | | | | | | .--------------------. | / / | / / |/ / *--------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.436000 0.000000 0.000000 48 0.1757 2. axis: yes 0.000000 5.965153 0.000000 32 0.1864 3. axis: no 0.000000 0.000000 24.473865 140 0.1748 Au-setup: name : Gold id : f729301af73151f9133db6f6e28f92a1 Z : 79 valence: 11 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Au.RPBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.611 1.323 6p(0) -0.793 1.323 5d(10) -6.824 1.323 *s 21.600 1.323 *p 26.419 1.323 *d 20.388 1.323 Using partial waves for Au as LCAO basis O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: fd Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Jacobi (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -12400758.360757 Total number of cores used: 32 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 8 Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 2 6 k-points in the Irreducible Part of the Brillouin Zone (total: 24) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 270 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:04:18 -0.8 -62.78642 2 427 iter: 2 09:04:39 -2.0 -70.04878 8 iter: 3 09:05:00 -2.5 -71.30307 4 iter: 4 09:05:36 -2.2 -1.3 -66.28275 58 205 iter: 5 09:06:13 -1.9 -1.4 -63.86419 45 218 iter: 6 09:06:51 -2.3 -1.6 -65.06895 47 231 iter: 7 09:07:18 -3.0 -1.6 -63.75839 16 72 iter: 8 09:07:49 -2.7 -1.7 -62.81479 23 130 iter: 9 09:08:18 -2.5 -1.9 -62.72981 17 109 iter: 10 09:08:43 -3.3 -2.2 -62.87845 6 35 iter: 11 09:09:11 -3.0 -2.3 -62.76322 12 96 iter: 12 09:09:39 -3.6 -2.5 -62.81147 8 81 iter: 13 09:10:05 -4.3 -2.6 -62.77867 4 58 iter: 14 09:10:28 -5.1 -2.9 -62.77752 2 21 iter: 15 09:10:51 -5.0 -3.0 -62.77549 2 8 iter: 16 09:11:14 -4.8 -3.2 -62.77794 2 20 iter: 17 09:11:37 -5.6 -3.4 -62.77957 2 9 iter: 18 09:12:00 -5.9 -3.5 -62.77830 2 14 iter: 19 09:12:22 -6.4 -3.6 -62.77655 2 10 iter: 20 09:12:45 -5.7 -3.7 -62.77524 2 15 iter: 21 09:13:08 -6.6 -3.8 -62.77673 2 9 iter: 22 09:13:31 -6.2 -3.9 -62.77821 2 16 iter: 23 09:13:54 -6.3 -3.9 -62.77633 2 16 iter: 24 09:14:17 -6.4 -4.0 -62.77862 2 6 iter: 25 09:14:39 -7.5 -4.1 -62.77901 2 4 iter: 26 09:15:01 -7.8 -4.3 -62.77823 1 4 iter: 27 09:15:24 -8.1 -4.5 -62.77785 2 5 iter: 28 09:15:46 -8.1 -4.6 -62.77878 2 3 iter: 29 09:16:08 -8.1 -4.6 -62.77852 2 4 iter: 30 09:16:30 -8.5 -4.7 -62.77824 1 2 iter: 31 09:16:52 -8.5 -4.6 -62.77775 2 3 iter: 32 09:17:15 -9.2 -5.1 -62.77724 1 1 ------------------------------------ Converged After 32 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -12400758.36076) ------------------------- Kinetic: -287.58430 Potential: +230.71321 External: +0.00000 XC: -10.05643 Entropy (-ST): -0.00029 Local: +4.15042 ------------------------- Free Energy: -62.77739 Zero Kelvin: -62.77724 Fermi Level: -5.22584 Total Charge: -0.000000 electrons Dipole Moment: [-15.17869573 -7.88395274 -0.4647191 ] Forces in eV/Ang: 0 Au -0.01593 0.00000 0.09345 1 Au 0.01593 0.00000 0.09345 2 Au -0.01091 0.00000 0.06601 3 Au 0.01091 0.00000 0.06601 4 Au 0.00000 -0.07934 0.01889 5 Au 0.00000 -0.00316 -0.01526 6 Au 0.00000 0.07934 0.01889 7 Au 0.00000 0.00316 -0.01526 8 Au 0.28201 -0.00000 0.07246 9 Au -0.28201 -0.00000 0.07246 10 Au -0.14045 -0.00000 0.34608 11 Au 0.14045 -0.00000 0.34608 12 Au 0.00000 -1.10866 -0.44018 13 Au 0.00000 -0.00009 -0.42974 14 Au 0.00000 1.10866 -0.44018 15 Au 0.00000 0.00009 -0.42974 16 Au -0.04861 0.00000 0.44873 17 Au 0.04861 0.00000 0.44873 18 Au 0.00036 0.00000 0.35957 19 Au -0.00036 0.00000 0.35957 20 Au 0.00000 -0.02588 -0.32779 21 Au 0.00000 0.00872 -0.34451 22 Au 0.00000 0.02588 -0.32779 23 Au 0.00000 -0.00872 -0.34451 24 O 0.00000 -0.00000 0.66747 Positions: 0 Au 2.1090 1.4913 10.0000 1 Au 6.3270 1.4913 10.0000 2 Au 2.1090 4.4739 10.0000 3 Au 6.3270 4.4739 10.0000 4 Au 0.0000 0.0000 11.4913 5 Au 4.2180 0.0000 11.4913 6 Au 0.0000 2.9826 11.4913 7 Au 4.2180 2.9826 11.4913 8 Au 2.1090 1.4913 12.9826 9 Au 6.3270 1.4913 12.9826 10 Au 2.1090 4.4739 12.9826 11 Au 6.3270 4.4739 12.9826 12 Au 0.0000 0.0000 14.4739 13 Au 4.2180 0.0000 14.4739 14 Au 0.0000 2.9826 14.4739 15 Au 4.2180 2.9826 14.4739 16 Au 2.1090 1.4913 7.0174 17 Au 6.3270 1.4913 7.0174 18 Au 2.1090 4.4739 7.0174 19 Au 6.3270 4.4739 7.0174 20 Au 0.0000 0.0000 8.5087 21 Au 4.2180 0.0000 8.5087 22 Au 0.0000 2.9826 8.5087 23 Au 4.2180 2.9826 8.5087 24 O 0.0000 1.4913 15.8534 .--------------------. /| | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |OAu| Au | | | Au Au | Au | Au | | | Au Au | | Au| Au | | | Au Au | Au | Au | | | Au Au | | Au| Au Au Au | | | | Au | Au Au Au | | | | | | | | | | | | | | | | | .--------------------. | / / | / / |/ / *--------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.436000 0.000000 0.000000 48 0.1757 2. axis: yes 0.000000 5.965153 0.000000 32 0.1864 3. axis: no 0.000000 0.000000 24.473865 140 0.1748 Au-setup: name : Gold id : f729301af73151f9133db6f6e28f92a1 Z : 79 valence: 11 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Au.RPBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.611 1.323 6p(0) -0.793 1.323 5d(10) -6.824 1.323 *s 21.600 1.323 *p 26.419 1.323 *d 20.388 1.323 Using partial waves for Au as LCAO basis O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: fd Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Jacobi (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -12400758.360757 Total number of cores used: 32 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 8 Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 2 6 k-points in the Irreducible Part of the Brillouin Zone (total: 24) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 270 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:17:58 -3.0 -62.72453 8 80 iter: 2 09:18:23 -3.9 -3.0 -62.80524 3 29 iter: 3 09:18:49 -4.4 -3.1 -62.82235 2 39 iter: 4 09:19:19 -4.1 -2.8 -62.78325 10 99 iter: 5 09:19:48 -4.7 -3.1 -62.78354 6 77 iter: 6 09:20:12 -5.4 -3.1 -62.78534 3 19 iter: 7 09:20:38 -5.6 -3.4 -62.78736 3 33 iter: 8 09:21:02 -5.8 -3.6 -62.78224 2 13 iter: 9 09:21:26 -6.1 -3.9 -62.78467 1 16 iter: 10 09:21:49 -6.6 -4.0 -62.78197 2 5 iter: 11 09:22:13 -7.1 -4.1 -62.78355 2 15 iter: 12 09:22:36 -7.5 -4.1 -62.78483 1 3 iter: 13 09:22:59 -7.8 -4.1 -62.78531 1 4 iter: 14 09:23:24 -6.8 -4.3 -62.78473 2 24 iter: 15 09:23:47 -7.4 -3.7 -62.78385 2 2 iter: 16 09:24:11 -7.1 -3.7 -62.78465 2 15 iter: 17 09:24:36 -6.5 -3.5 -62.78394 2 27 iter: 18 09:24:59 -7.3 -4.5 -62.78471 1 3 iter: 19 09:25:22 -7.9 -4.6 -62.78469 1 2 iter: 20 09:25:45 -8.3 -4.6 -62.78427 2 3 iter: 21 09:26:08 -8.9 -4.6 -62.78384 1 2 iter: 22 09:26:31 -8.3 -4.7 -62.78348 1 3 iter: 23 09:26:54 -8.8 -5.0 -62.78357 1 2 iter: 24 09:27:18 -9.2 -4.9 -62.78419 1 2 ------------------------------------ Converged After 24 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -12400758.36076) ------------------------- Kinetic: -287.91910 Potential: +230.98501 External: +0.00000 XC: -9.99370 Entropy (-ST): -0.00028 Local: +4.14374 ------------------------- Free Energy: -62.78433 Zero Kelvin: -62.78419 Fermi Level: -5.22883 Total Charge: -0.000000 electrons Dipole Moment: [-15.1778968 -7.87986616 -0.46885655] Forces in eV/Ang: 0 Au -0.01574 -0.00000 0.09212 1 Au 0.01574 -0.00000 0.09212 2 Au -0.01075 0.00000 0.06424 3 Au 0.01075 0.00000 0.06424 4 Au 0.00000 -0.07990 0.01858 5 Au 0.00000 -0.00287 -0.01640 6 Au 0.00000 0.07990 0.01858 7 Au 0.00000 0.00287 -0.01640 8 Au 0.28028 -0.00000 0.07267 9 Au -0.28028 -0.00000 0.07267 10 Au -0.14211 -0.00000 0.34534 11 Au 0.14211 -0.00000 0.34534 12 Au 0.00000 -1.03424 -0.37602 13 Au 0.00000 -0.00107 -0.42979 14 Au 0.00000 1.03424 -0.37602 15 Au 0.00000 0.00107 -0.42979 16 Au -0.04858 0.00000 0.44828 17 Au 0.04858 0.00000 0.44828 18 Au 0.00072 0.00000 0.35892 19 Au -0.00072 0.00000 0.35892 20 Au 0.00000 -0.02584 -0.32866 21 Au 0.00000 0.00889 -0.34507 22 Au 0.00000 0.02584 -0.32866 23 Au 0.00000 -0.00889 -0.34507 24 O 0.00000 -0.00000 0.52899 Positions: 0 Au 2.1090 1.4913 10.0000 1 Au 6.3270 1.4913 10.0000 2 Au 2.1090 4.4739 10.0000 3 Au 6.3270 4.4739 10.0000 4 Au 0.0000 0.0000 11.4913 5 Au 4.2180 0.0000 11.4913 6 Au 0.0000 2.9826 11.4913 7 Au 4.2180 2.9826 11.4913 8 Au 2.1090 1.4913 12.9826 9 Au 6.3270 1.4913 12.9826 10 Au 2.1090 4.4739 12.9826 11 Au 6.3270 4.4739 12.9826 12 Au 0.0000 0.0000 14.4739 13 Au 4.2180 0.0000 14.4739 14 Au 0.0000 2.9826 14.4739 15 Au 4.2180 2.9826 14.4739 16 Au 2.1090 1.4913 7.0174 17 Au 6.3270 1.4913 7.0174 18 Au 2.1090 4.4739 7.0174 19 Au 6.3270 4.4739 7.0174 20 Au 0.0000 0.0000 8.5087 21 Au 4.2180 0.0000 8.5087 22 Au 0.0000 2.9826 8.5087 23 Au 4.2180 2.9826 8.5087 24 O 0.0000 1.4913 15.8898 .--------------------. /| | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |OAu| Au | | | Au Au | Au | Au | | | Au Au | | Au| Au | | | Au Au | Au | Au | | | Au Au | | Au| Au Au Au | | | | Au | Au Au Au | | | | | | | | | | | | | | | | | .--------------------. | / / | / / |/ / *--------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.436000 0.000000 0.000000 48 0.1757 2. axis: yes 0.000000 5.965153 0.000000 32 0.1864 3. axis: no 0.000000 0.000000 24.473865 140 0.1748 Au-setup: name : Gold id : f729301af73151f9133db6f6e28f92a1 Z : 79 valence: 11 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Au.RPBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.611 1.323 6p(0) -0.793 1.323 5d(10) -6.824 1.323 *s 21.600 1.323 *p 26.419 1.323 *d 20.388 1.323 Using partial waves for Au as LCAO basis O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: fd Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Jacobi (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -12400758.360757 Total number of cores used: 32 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 8 Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 2 6 k-points in the Irreducible Part of the Brillouin Zone (total: 24) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 270 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:28:07 -1.9 -61.98404 29 169 iter: 2 09:28:39 -2.7 -2.4 -63.13318 13 122 iter: 3 09:29:05 -3.2 -2.4 -63.18018 4 38 iter: 4 09:29:39 -3.2 -2.4 -63.83543 18 147 iter: 5 09:30:15 -2.6 -2.3 -63.35313 22 175 iter: 6 09:30:41 -3.3 -2.0 -63.92357 4 46 iter: 7 09:31:12 -3.5 -1.9 -63.95083 13 117 iter: 8 09:31:40 -3.9 -1.9 -63.15185 10 64 iter: 9 09:32:10 -3.8 -2.2 -62.89660 8 95 iter: 10 09:32:34 -4.3 -2.4 -62.88941 2 22 iter: 11 09:33:05 -3.5 -2.5 -62.76524 11 101 iter: 12 09:33:34 -3.9 -2.8 -62.77508 7 92 iter: 13 09:33:59 -4.6 -3.1 -62.80041 2 26 iter: 14 09:34:26 -4.7 -3.0 -62.80023 5 48 iter: 15 09:34:51 -5.4 -3.3 -62.79726 3 33 iter: 16 09:35:15 -5.6 -3.3 -62.79542 2 14 iter: 17 09:35:39 -5.6 -3.6 -62.79964 3 14 iter: 18 09:36:02 -5.5 -3.5 -62.79393 2 9 iter: 19 09:36:26 -6.3 -3.9 -62.79408 2 9 iter: 20 09:36:49 -6.7 -4.0 -62.79604 1 8 iter: 21 09:37:12 -7.4 -4.3 -62.79655 2 3 iter: 22 09:37:36 -6.8 -4.3 -62.79733 2 8 iter: 23 09:37:59 -7.6 -4.2 -62.79671 2 4 iter: 24 09:38:23 -7.2 -4.2 -62.79572 2 10 iter: 25 09:38:46 -7.7 -4.4 -62.79604 2 3 iter: 26 09:39:09 -8.1 -4.6 -62.79669 2 4 iter: 27 09:39:32 -8.0 -4.8 -62.79661 1 3 iter: 28 09:39:55 -8.5 -4.6 -62.79625 1 2 iter: 29 09:40:18 -8.9 -4.7 -62.79616 1 2 iter: 30 09:40:41 -9.1 -4.7 -62.79612 1 2 ------------------------------------ Converged After 30 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -12400758.36076) ------------------------- Kinetic: -289.67831 Potential: +232.48834 External: +0.00000 XC: -9.74162 Entropy (-ST): -0.00029 Local: +4.13560 ------------------------- Free Energy: -62.79626 Zero Kelvin: -62.79612 Fermi Level: -5.24809 Total Charge: -0.000000 electrons Dipole Moment: [-15.17473453 -7.86291169 -0.49292334] Forces in eV/Ang: 0 Au -0.01404 0.00000 0.09236 1 Au 0.01404 0.00000 0.09236 2 Au -0.01057 0.00000 0.06496 3 Au 0.01057 0.00000 0.06496 4 Au 0.00000 -0.07609 0.03038 5 Au 0.00000 -0.00224 -0.01257 6 Au 0.00000 0.07609 0.03038 7 Au 0.00000 0.00224 -0.01257 8 Au 0.26552 -0.00000 0.08974 9 Au -0.26552 -0.00000 0.08974 10 Au -0.13974 -0.00000 0.34829 11 Au 0.13974 -0.00000 0.34829 12 Au 0.00000 -0.76118 -0.16344 13 Au 0.00000 -0.00084 -0.42984 14 Au 0.00000 0.76118 -0.16344 15 Au 0.00000 0.00084 -0.42984 16 Au -0.04881 0.00000 0.44977 17 Au 0.04881 0.00000 0.44977 18 Au 0.00190 0.00000 0.36219 19 Au -0.00190 0.00000 0.36219 20 Au 0.00000 -0.02568 -0.32719 21 Au 0.00000 0.01032 -0.34168 22 Au 0.00000 0.02568 -0.32719 23 Au 0.00000 -0.01032 -0.34168 24 O 0.00000 -0.00000 0.09115 Positions: 0 Au 2.1090 1.4913 10.0000 1 Au 6.3270 1.4913 10.0000 2 Au 2.1090 4.4739 10.0000 3 Au 6.3270 4.4739 10.0000 4 Au 0.0000 0.0000 11.4913 5 Au 4.2180 0.0000 11.4913 6 Au 0.0000 2.9826 11.4913 7 Au 4.2180 2.9826 11.4913 8 Au 2.1090 1.4913 12.9826 9 Au 6.3270 1.4913 12.9826 10 Au 2.1090 4.4739 12.9826 11 Au 6.3270 4.4739 12.9826 12 Au 0.0000 0.0000 14.4739 13 Au 4.2180 0.0000 14.4739 14 Au 0.0000 2.9826 14.4739 15 Au 4.2180 2.9826 14.4739 16 Au 2.1090 1.4913 7.0174 17 Au 6.3270 1.4913 7.0174 18 Au 2.1090 4.4739 7.0174 19 Au 6.3270 4.4739 7.0174 20 Au 0.0000 0.0000 8.5087 21 Au 4.2180 0.0000 8.5087 22 Au 0.0000 2.9826 8.5087 23 Au 4.2180 2.9826 8.5087 24 O 0.0000 1.4913 15.8974 .--------------------. /| | / | | / | | * | | | | | | | | | | | | | | | | | | | | | | | | | | | | | |OAu| Au | | | Au Au | Au | Au | | | Au Au | | Au| Au | | | Au Au | Au | Au | | | Au Au | | Au| Au Au Au | | | | Au | Au Au Au | | | | | | | | | | | | | | | | | .--------------------. | / / | / / |/ / *--------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 8.436000 0.000000 0.000000 48 0.1757 2. axis: yes 0.000000 5.965153 0.000000 32 0.1864 3. axis: no 0.000000 0.000000 24.473865 140 0.1748 Au-setup: name : Gold id : f729301af73151f9133db6f6e28f92a1 Z : 79 valence: 11 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Au.RPBE.gz cutoffs: 1.32(comp), 2.33(filt), 2.81(core), lmax=2 valence states: energy radius 6s(1) -5.611 1.323 6p(0) -0.793 1.323 5d(10) -6.824 1.323 *s 21.600 1.323 *p 26.419 1.323 *d 20.388 1.323 Using partial waves for Au as LCAO basis O-setup: name : Oxygen id : bf5065e8ba67698021b6cc4570d76377 Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.RPBE.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -24.041 0.741 2p(4) -8.984 0.741 *s 3.170 0.741 *p 18.228 0.741 *d 0.000 0.741 Using partial waves for O as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: fd Eigensolver: rmm-diis (3 nearest neighbors central finite-difference stencil) Poisson Solver: Jacobi (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -12400758.360757 Total number of cores used: 32 Parallelization over k-points: 2 Domain Decomposition: 2 x 1 x 8 Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 2 6 k-points in the Irreducible Part of the Brillouin Zone (total: 24) Linear Mixing Parameter: 0.1 Pulay Mixing with 5 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change per Atom: 0.001 eV / atom Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 1e-09 Number of Bands in Calculation: 154 Bands to Converge: Occupied States Only Number of Valence Electrons: 270 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 09:41:23 -3.2 -62.75719 6 57 iter: 2 09:41:47 -4.1 -3.2 -62.81032 2 19 iter: 3 09:42:13 -4.3 -3.3 -62.82849 4 41 iter: 4 09:42:38 -4.8 -3.0 -62.80900 4 32 iter: 5 09:43:04 -4.8 -3.2 -62.79868 5 48 iter: 6 09:43:28 -5.3 -3.5 -62.80043 3 14 iter: 7 09:43:53 -5.2 -3.7 -62.80160 4 34 iter: 8 09:44:18 -5.8 -3.6 -62.80109 3 21 iter: 9 09:44:42 -6.0 -3.4 -62.79971 2 14 iter: 10 09:45:06 -6.2 -3.3 -62.79925 3 27 iter: 11 09:45:30 -6.9 -3.5 -62.79862 2 11 iter: 12 09:45:53 -6.9 -3.5 -62.79884 2 4 iter: 13 09:46:17 -5.6 -3.5 -62.79278 3 18 iter: 14 09:46:41 -6.3 -3.8 -62.79511 2 13 iter: 15 09:47:04 -6.6 -3.9 -62.79603 2 4 iter: 16 09:47:27 -6.6 -3.9 -62.79337 2 6 iter: 17 09:47:50 -6.8 -4.1 -62.79427 2 4 iter: 18 09:48:13 -7.3 -4.2 -62.79688 2 3 iter: 19 09:48:36 -7.3 -4.4 -62.79851 1 5 iter: 20 09:48:59 -8.1 -4.7 -62.79686 1 3 iter: 21 09:49:22 -8.3 -4.7 -62.79535 1 3 iter: 22 09:49:45 -8.3 -4.8 -62.79556 2 3 iter: 23 09:50:08 -9.0 -4.8 -62.79634 1 2 iter: 24 09:50:31 -9.5 -4.9 -62.79685 1 1 ------------------------------------ Converged After 24 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -12400758.36076) ------------------------- Kinetic: -290.04578 Potential: +232.80118 External: +0.00000 XC: -9.68662 Entropy (-ST): -0.00029 Local: +4.13452 ------------------------- Free Energy: -62.79699 Zero Kelvin: -62.79685 Fermi Level: -5.25419 Total Charge: -0.000000 electrons Dipole Moment: [-15.17407267 -7.86061151 -0.49957243] Forces in eV/Ang: 0 Au -0.01441 -0.00000 0.09190 1 Au 0.01441 -0.00000 0.09190 2 Au -0.01107 0.00000 0.06432 3 Au 0.01107 0.00000 0.06432 4 Au 0.00000 -0.07922 0.02860 5 Au 0.00000 -0.00238 -0.01375 6 Au 0.00000 0.07922 0.02860 7 Au 0.00000 0.00238 -0.01375 8 Au 0.26609 -0.00000 0.08911 9 Au -0.26609 -0.00000 0.08911 10 Au -0.14130 0.00000 0.34815 11 Au 0.14130 0.00000 0.34815 12 Au 0.00000 -0.71850 -0.11690 13 Au 0.00000 -0.00304 -0.43029 14 Au 0.00000 0.71850 -0.11690 15 Au 0.00000 0.00304 -0.43029 16 Au -0.04929 0.00000 0.44854 17 Au 0.04929 0.00000 0.44854 18 Au 0.00157 0.00000 0.36059 19 Au -0.00157 0.00000 0.36059 20 Au 0.00000 -0.02590 -0.32743 21 Au 0.00000 0.01035 -0.34198 22 Au 0.00000 0.02590 -0.32743 23 Au 0.00000 -0.01035 -0.34198 24 O 0.00000 -0.00000 -0.01236 Memory usage: 274.22 MB ============================================================ Timing: incl. excl. ============================================================ Initialization: 80.487 24.344 0.8% | Hamiltonian: 52.723 0.000 0.0% | Atomic: 0.000 0.000 0.0% | Communicate energies: 2.458 2.458 0.1% | Hartree integrate/restrict: 0.061 0.061 0.0% | Initialize Hamiltonian: 0.002 0.002 0.0% | Poisson: 49.703 49.703 1.7% || XC 3D grid: 0.493 0.493 0.0% | vbar: 0.005 0.005 0.0% | LCAO initialization: 3.254 0.184 0.0% | LCAO eigensolver: 2.375 0.002 0.0% | Atomic Hamiltonian: 0.000 0.000 0.0% | Calculate projections: 0.000 0.000 0.0% | Distribute overlap matrix: 2.031 2.031 0.1% | Orbital Layouts: 0.342 0.342 0.0% | Potential matrix: 0.001 0.001 0.0% | LCAO to grid: 0.059 0.059 0.0% | Set positions (LCAO WFS): 0.636 0.534 0.0% | Basic WFS set positions: 0.006 0.006 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 0.095 0.095 0.0% | Symmetrize density: 0.166 0.166 0.0% | SCF-cycle: 2743.582 87.162 3.0% || Density: 16.886 0.002 0.0% | Atomic density matrices: 1.958 1.958 0.1% | Mix: 0.971 0.971 0.0% | Multipole moments: 0.495 0.495 0.0% | Pseudo density: 13.460 6.280 0.2% | Symmetrize density: 7.180 7.180 0.3% | Hamiltonian: 309.829 0.009 0.0% | Atomic: 0.003 0.003 0.0% | Communicate energies: 63.941 63.941 2.2% || Hartree integrate/restrict: 1.597 1.597 0.1% | Poisson: 231.352 231.352 8.1% |--| XC 3D grid: 12.801 12.801 0.4% | vbar: 0.127 0.127 0.0% | Orthonormalize: 323.961 0.028 0.0% | Band Layouts: 0.663 0.004 0.0% | Distribute results: 0.144 0.144 0.0% | Inverse Cholesky: 0.515 0.515 0.0% | calc_matrix: 237.724 237.724 8.3% |--| rotate_psi: 85.546 85.546 3.0% || RMM-DIIS: 1540.456 686.762 23.9% |---------| precondition: 853.694 853.694 29.7% |-----------| Subspace diag: 465.288 0.019 0.0% | Band Layouts: 11.982 0.006 0.0% | Diagonalize: 11.821 11.821 0.4% | Distribute results: 0.155 0.155 0.0% | calc_matrix: 289.885 289.885 10.1% |---| rotate_psi: 163.402 163.402 5.7% |-| Other: 46.830 46.830 1.6% || ============================================================ Total: 2870.898 100.0% ============================================================ date: Tue Nov 2 09:50:43 2010