___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.9.0.8724M |___|_| User: askhl@q075.dcsc.fysik.dtu.dk Date: Thu Jan 26 17:21:48 2012 Arch: x86_64 Pid: 1196 Dir: /home/camp/askhl/gpaw/gpaw ase: /home/camp/askhl/ase/ase (version 3.5.2.2446M) 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 (version 1.3.0) units: Angstrom and eV cores: 8 Memory estimate --------------- Process memory now: 26.02 MiB Calculator 27.65 MiB Density 15.71 MiB Arrays 1.77 MiB Localized functions 13.55 MiB Mixer 0.40 MiB Hamiltonian 3.50 MiB Arrays 1.16 MiB XC 0.00 MiB Poisson 1.32 MiB vbar 1.02 MiB Wavefunctions 8.44 MiB C [qnM] 0.36 MiB S, T [2 x qmm] 0.24 MiB P [aqMi] 0.01 MiB TCI 0.00 MiB BasisFunctions 7.83 MiB Eigensolver 0.00 MiB Positions: 0 Cu 1.2763 1.2763 3.0000 1 Cu 3.8290 1.2763 3.0000 2 Cu 1.2763 3.8290 3.0000 3 Cu 3.8290 3.8290 3.0000 4 Cu 0.0000 0.0000 4.8050 5 Cu 2.5527 0.0000 4.8050 6 Cu 0.0000 2.5527 4.8050 7 Cu 2.5527 2.5527 4.8050 8 Cu 1.2763 1.2763 6.6100 9 Cu 3.8290 1.2763 6.6100 10 Cu 1.2763 3.8290 6.6100 11 Cu 3.8290 3.8290 6.6100 12 Cu 0.0000 0.0000 8.4150 13 Cu 2.5527 0.0000 8.4150 14 Cu 0.0000 2.5527 8.4150 15 Cu 2.5527 2.5527 8.4150 16 O 1.2763 1.2763 9.5150 .------------. /| | / | | * | | | | | | | | | CuO Cu | | | | Cu | Cu Cu | | |Cu Cu | | | | | Cu Cu | Cu | Cu Cu | | | | | |Cu Cu | | .------------. | / / |/ / *------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 5.105311 0.000000 0.000000 24 0.2127 2. axis: yes 0.000000 5.105311 0.000000 24 0.2127 3. axis: no 0.000000 0.000000 12.515000 64 0.1955 O-setup: name : Oxygen id : 5f3f27ba17355653aa2069308cb75aea Z : 8 valence: 6 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.LDA.gz cutoffs: 0.74(comp), 1.30(filt), 0.83(core), lmax=2 valence states: energy radius 2s(2) -23.752 0.741 2p(4) -9.195 0.741 *s 3.459 0.741 *p 18.016 0.741 *d 0.000 0.741 LCAO basis set for O: Name: szp(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/O.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 9 l=0, rc=4.4219 Bohr: 2s-sz confined orbital l=1, rc=5.3438 Bohr: 2p-sz confined orbital l=2, rc=5.3438 Bohr: d-type Gaussian polarization Cu-setup: name : Copper id : 0f0e166f2a1531348bd10bcfa07bef11 Z : 29 valence: 11 core : 18 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Cu.LDA.gz cutoffs: 1.06(comp), 2.06(filt), 2.43(core), lmax=2 valence states: energy radius 4s(1) -4.857 1.164 4p(0) -0.783 1.164 3d(10) -5.324 1.058 *s 22.354 1.164 *p 26.429 1.164 *d 21.887 1.058 LCAO basis set for Cu: Name: szp(dzp) Basis set was loaded from file /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Cu.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 9 l=0, rc=8.9688 Bohr: 4s-sz confined orbital l=2, rc=5.1719 Bohr: 3d-sz confined orbital l=1, rc=8.9688 Bohr: p-type Gaussian polarization Using the LDA Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.100000 Mode: LCAO Eigensolver: lcao (direct) Poisson Solver: Jacobi (3 nearest neighbors central finite-difference stencil) Interpolation: 6th Order Reference Energy: -721245.716116 Total number of cores used: 8 Parallelization over k-points: 2 Domain Decomposition: 1 x 1 x 4 Diagonalizer layout: BLACS 2 x 2 grid with 64 x 64 blocksize Symmetries present: 2 2 k-points in the Irreducible Part of the Brillouin Zone (total: 4) Linear Mixing Parameter: 0.1 Pulay Mixing with 3 Old Densities Damping of Long Wave Oscillations: 50 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0001 electrons Integral of Absolute Eigenstate Change: 4e-08 eV^2 Number of Bands in Calculation: 153 Bands to Converge: Occupied States Only Number of Valence Electrons: 182 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 17:21:55 -81.264965 4 25 iter: 2 17:21:59 -1.3 -78.751543 6 12 iter: 3 17:22:02 -1.4 -73.861067 7 15 iter: 4 17:22:05 -1.5 -73.903260 5 10 iter: 5 17:22:08 -1.6 -72.182299 8 15 iter: 6 17:22:12 -1.8 -68.349675 10 17 iter: 7 17:22:15 -2.0 -68.020900 3 8 iter: 8 17:22:18 -2.1 -67.907537 3 10 iter: 9 17:22:21 -2.1 -67.714779 8 15 iter: 10 17:22:24 -2.5 -67.695097 3 6 iter: 11 17:22:27 -2.6 -67.681406 2 6 iter: 12 17:22:30 -2.7 -67.666343 3 9 iter: 13 17:22:33 -3.0 -67.664310 2 4 iter: 14 17:22:36 -3.1 -67.662752 2 5 iter: 15 17:22:39 -3.2 -67.663472 2 5 iter: 16 17:22:41 -3.4 -67.661600 2 4 iter: 17 17:22:44 -3.5 -67.662097 2 5 iter: 18 17:22:47 -4.2 -67.662191 2 3 ------------------------------------ Converged After 18 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -721245.716116) ------------------------- Kinetic: -254.389288 Potential: +218.067616 External: +0.000000 XC: -32.082925 Entropy (-ST): -0.262100 Local: +0.873457 ------------------------- Free Energy: -67.793240 Zero Kelvin: -67.662191 Fermi Level: -4.33475 Total Charge: -0.000000 electrons Dipole Moment: [-4.37631853 -4.37631853 -0.3183199 ] Memory usage: 53.02 MB ============================================================ Timing: incl. excl. ============================================================ Initialization: 5.927 2.945 5.0% |-| Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.110 0.110 0.2% | Distribute overlap matrix: 0.051 0.051 0.1% | Hamiltonian: 1.285 0.018 0.0% | Atomic: 0.198 0.001 0.0% | XC Correction: 0.197 0.197 0.3% | Communicate energies: 0.213 0.213 0.4% | Hartree integrate/restrict: 0.005 0.005 0.0% | Initialize Hamiltonian: 0.003 0.003 0.0% | Poisson: 0.786 0.786 1.3% || XC 3D grid: 0.060 0.060 0.1% | vbar: 0.001 0.001 0.0% | TCI: Calculate S, T, P: 1.009 1.009 1.7% || TCI: Evaluate splines: 0.522 0.522 0.9% | SCF-cycle: 53.164 0.029 0.0% | Density: 17.734 0.001 0.0% | Atomic density matrices: 0.112 0.112 0.2% | Mix: 0.270 0.270 0.5% | Multipole moments: 0.024 0.024 0.0% | Normalize: 0.003 0.003 0.0% | Pseudo density: 17.324 0.031 0.1% | Calculate density matrix: 0.178 0.178 0.3% | Construct density: 3.925 3.925 6.6% |--| Symmetrize density: 13.190 13.190 22.3% |--------| Hamiltonian: 14.334 0.375 0.6% | Atomic: 3.374 0.022 0.0% | XC Correction: 3.352 3.352 5.7% |-| Communicate energies: 3.583 3.583 6.1% |-| Hartree integrate/restrict: 0.134 0.134 0.2% | Poisson: 5.769 5.769 9.8% |---| XC 3D grid: 1.070 1.070 1.8% || vbar: 0.031 0.031 0.1% | LCAO eigensolver: 21.067 0.006 0.0% | Atomic Hamiltonian: 0.076 0.076 0.1% | Blacs Orbital Layouts: 1.077 0.002 0.0% | General diagonalize: 1.041 1.041 1.8% || Redistribute coefs: 0.015 0.015 0.0% | Send coefs to domains: 0.019 0.019 0.0% | Calculate projections: 0.066 0.066 0.1% | Distribute overlap matrix: 15.198 15.177 25.7% |---------| Distribute overlap matrix: 0.021 0.021 0.0% | Potential matrix: 4.643 4.643 7.9% |--| Other: 0.036 0.036 0.1% | ============================================================ Total: 59.128 100.0% ============================================================ date: Thu Jan 26 17:22:47 2012