___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.8.0.7985 |___|_| User: askhl@thul.fysik.dtu.dk Date: Thu Apr 28 01:01:47 2011 Arch: x86_64 Pid: 13732 Dir: /home/camp/askhl/gpaw-hdf5/gpaw ase: /home/camp/askhl/ase/ase version: 3.5.1 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 397000.75 MiB Initial overhead 63.73 MiB Density 10347.01 MiB Arrays 1771.24 MiB Localized functions 6139.30 MiB Mixer 1218.07 MiB Interpolator 1218.39 MiB Hamiltonian 6713.84 MiB Arrays 1158.27 MiB Restrictor 838.48 MiB XC 0.00 MiB Poisson 4261.59 MiB vbar 455.51 MiB Wavefunctions 379876.17 MiB Arrays psit_nG 126138.31 MiB Eigensolver 126476.70 MiB Projectors 1024.67 MiB Overlap op 126164.82 MiB Kinetic operator 71.67 MiB .-----------------------------------------------------------------------. /| | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | | / | Pt | / | O Pt Pt | / | C | / | Pt PtPt PtPt | / | Pt PtPt PtPt PtPt | / | Pt PtPt Pt PtPt PtPt Pt PtPt Pt | * | Pt Pt PtPt Pt PtPt Pt PtPt Pt PtPt | | | | | | PtPt PtPt PtPt PtPtPt PtPt PtPt Pt PtPt | | | Pt PtPt PtPt PtPt PtPt PtPt Pt PtPt Pt Pt | | | Pt PtPt PtPt PtPt PtPtPt PtPt PtPt PtPt Pt Pt | | | Pt PtPt PtPt PtPt PtPt PtPt PtPt Pt PtPt | | | | | | Pt PtPt PtPt PtPt PtPtPt PtPt PtPt PtPt PtPt | | | PtPt PtPt PtPt PtPt PtPt PtPt PtPt PtPt Pt Pt | | | Pt PtPt PtPt PtPt PtPtPt PtPt PtPt PtPt Pt | | | Pt Pt PtPt PtPt PtPt PtPt PtPt PtPt PtPt PtPt | | | PtPt PtPt PtPt PtPt PtPtPt PtPt PtPt PtPt Pt | | | | | | PtPt Pt PtPt PtPt PtPt PtPt PtPt PtPt Pt | | | Pt Pt PtPt PtPt PtPt PtPtPt PtPt PtPt PtPt Pt | | | Pt Pt PtPt Pt PtPt PtPt PtPt PtPt PtPt Pt | | | PtPt Pt PtPt PtPt PtPtPt PtPt PtPt PtPt | | | | | .-----PtPt---Pt-PtPt---Pt-PtPt---Pt-PtPt---Pt-Pt------------------------. | / Pt PtPt Pt PtPt PtPt Pt PtPt Pt / | / PtPt PtPt PtPt Pt / | / PtPt PtPt Pt / | / / | / Pt Pt / | / Pt / | / / | / / | / / | / / | / / | / / | / / | / / | / / | / / |/ / *-----------------------------------------------------------------------* Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: no 29.120000 0.000000 0.000000 208 0.1400 2. axis: no 0.000000 29.120000 0.000000 208 0.1400 3. axis: no 0.000000 0.000000 29.120000 208 0.1400 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 C-setup: name : Carbon id : 5e1162da8ccece2d28d8b78a977ec463 Z : 6 valence: 4 core : 2 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/C.RPBE.gz cutoffs: 0.64(comp), 1.14(filt), 1.14(core), lmax=2 valence states: energy radius 2s(2) -13.815 0.635 2p(2) -5.254 0.635 *s 13.396 0.635 *p 21.957 0.635 *d 0.000 0.635 Using partial waves for C as LCAO basis Pt-setup: name : Platinum id : fea7f8a3d406fea545496296c7c8a5d1 Z : 78 valence: 10 core : 68 charge : 0.0 file : /opt/campos-gpaw-setups/0.6.6300-1.el5.fys/Pt.RPBE.gz cutoffs: 1.22(comp), 2.51(filt), 2.91(core), lmax=2 valence states: energy radius 6s(1) -5.516 1.323 6p(0) -0.856 1.429 5d(9) -6.087 1.217 *s 21.695 1.323 *p 26.355 1.429 *d 21.125 1.217 Using partial waves for Pt as LCAO basis Using the RPBE Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Mode: Finite-difference Eigensolver: rmm-diis (2 nearest neighbors central finite-difference stencil) Poisson Solver: Jacobi (3 nearest neighbors central finite-difference stencil) Interpolation: 4th Order Reference Energy: -154623554.115635 Gamma Point Calculation Total number of cores used: 1 MatrixOperator buffer_size: default value or see value of nblock in input file Diagonalizer layout: Serial LAPACK Orthonormalizer layout: Serial LAPACK Symmetries present: 1 1 k-point in the Irreducible Part of the Brillouin Zone (total: 1) Linear Mixing Parameter: 0.02 Pulay Mixing with 9 Old Densities Damping of Long Wave Oscillations: 200 Convergence Criteria: Total Energy Change: 0.0005 eV / electron Integral of Absolute Density Change: 0.0004 electrons Integral of Absolute Eigenstate Change: 5e-09 Number of Bands in Calculation: 1864 Bands to Converge: Occupied States Only Number of Valence Electrons: 3100 Memory usage: 359.58 MB ============================================================ Timing: incl. excl. ============================================================ Read: 6.129 0.011 0.2% | Atomic matrices: 0.037 0.037 0.6% | Band energies: 0.004 0.004 0.1% | Projections: 2.381 2.381 36.3% |--------------| Pseudo-density: 1.868 1.868 28.5% |----------| Pseudo-potential: 1.827 1.827 27.9% |----------| Other: 0.426 0.426 6.5% |--| ============================================================ Total: 6.554 100.0% ============================================================ date: Thu Apr 28 01:01:53 2011