___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 0.9.1.11049:11137M |___|_| User: askhl@corvo2 Date: Tue Apr 1 17:02:33 2014 Arch: x86_64 Pid: 15175 Dir: /home_b/askhl/obra/install/gpaw-trunk/lib/python2.7/site-packages/gpaw ase: /home_b/askhl/obra/install/ase-trunk/lib/python2.7/site-packages/ase (version 3.9.0.3510) numpy: /home_b/askhl/obra/install/numpy-1.8.0/lib/python2.7/site-packages/numpy (version 1.8.0) scipy: /home_b/askhl/obra/install/scipy-0.13.3/lib/python2.7/site-packages/scipy (version 0.13.3) units: Angstrom and eV cores: 24 Extra parameters: {'fprojectors': True} Memory estimate --------------- Process memory now: 107.00 MiB Calculator 1.24 MiB Density 0.66 MiB Arrays 0.34 MiB Localized functions 0.23 MiB Mixer 0.08 MiB Hamiltonian 0.23 MiB Arrays 0.22 MiB XC 0.00 MiB Poisson 0.00 MiB vbar 0.00 MiB Wavefunctions 0.36 MiB Arrays psit_nG 0.09 MiB Eigensolver 0.07 MiB Projectors 0.07 MiB Overlap op 0.05 MiB PW-descriptor 0.07 MiB Positions: 0 Si 0.0000 0.0000 0.0000 1 Si 1.3575 1.3575 1.3575 Si Si Unit Cell: Periodic X Y Z Points Spacing -------------------------------------------------------------------- 1. axis: yes 0.000000 2.715000 2.715000 12 0.2613 2. axis: yes 2.715000 0.000000 2.715000 12 0.2613 3. axis: yes 2.715000 2.715000 0.000000 12 0.2613 Si-setup: name : Silicon id : f030cb36cd2934929333a3d69788a839 Z : 14 valence: 4 core : 10 charge : 0.0 file : /home_b/askhl/install/gpaw-setups/gpaw-setups-0.9.9672/Si.GLLBSC.gz cutoffs: 1.06(comp), 1.86(filt), 2.06(core), lmax=2 valence states: energy radius 3s(2) -12.033 1.058 3p(2) -5.571 1.058 *s 15.179 1.058 *p 21.640 1.058 *d 0.000 1.058 LCAO basis set for Si: Name: dzp Basis set was loaded from file /home_b/askhl/install/gpaw-setups/gpaw-setups-0.9.9672/Si.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=6.8594 Bohr: 3s-sz confined orbital l=1, rc=9.0625 Bohr: 3p-sz confined orbital l=0, rc=3.8906 Bohr: 3s-dz split-valence wave l=1, rc=5.2344 Bohr: 3p-dz split-valence wave l=2, rc=9.0625 Bohr: d-type Gaussian polarization Using the GLLBSC Exchange-Correlation Functional. Spin-Paired Calculation Total Charge: 0.000000 Fermi Temperature: 0.010000 Wave functions: Plane wave expansion Cutoff energy: 250.000 eV Number of coefficients (min, max): 338, 369 Using Numpy's FFT Eigensolver: rmm-diis XC and Coulomb potentials evaluated on a 24*24*24 grid Interpolation: FFT Poisson solver: FFT Reference Energy: -15742.405840 Total number of cores used: 24 Parallelization over k-points: 24 Symmetries present: 24 1331 k-points: 11 x 11 x 11 Monkhorst-Pack grid 56 k-points in the Irreducible Part of the Brillouin Zone Mixer Type: Mixer Linear Mixing Parameter: 0.1 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 Atoms: 2 Number of Atomic Orbitals: 26 Number of Bands in Calculation: 8 Bands to Converge: Occupied States Only Number of Valence Electrons: 8 log10-error: Total Iterations: Time WFS Density Energy Fermi Poisson iter: 1 17:02:37 +1.11 -10.978336 11 iter: 2 17:02:37 -2.32 -11.150766 4 iter: 3 17:02:37 -3.81 -11.151664 0 iter: 4 17:02:38 -0.59 -0.82 -11.387486 149 iter: 5 17:02:38 -2.43 -0.82 -11.479061 0 iter: 6 17:02:38 -1.08 -0.88 -11.549796 21 iter: 7 17:02:39 -1.78 -1.67 -11.581359 3 iter: 8 17:02:39 -2.34 -1.64 -11.585257 0 iter: 9 17:02:40 -3.24 -1.62 -11.594046 0 iter: 10 17:02:40 -2.90 -1.67 -11.615961 0 iter: 11 17:02:40 -3.07 -1.82 -11.620396 0 iter: 12 17:02:41 -3.31 -1.89 -11.609650 0 iter: 13 17:02:41 -2.41 -1.89 -11.547343 0 iter: 14 17:02:42 -3.08 -2.34 -11.546048 0 iter: 15 17:02:42 -3.59 -2.40 -11.544285 0 iter: 16 17:02:42 -3.96 -2.46 -11.540253 0 iter: 17 17:02:43 -4.37 -2.79 -11.539237 0 iter: 18 17:02:43 -5.19 -2.92 -11.541157 0 iter: 19 17:02:44 -5.25 -3.01 -11.542225 0 iter: 20 17:02:44 -5.67 -3.06 -11.543289 0 iter: 21 17:02:44 -5.06 -3.38 -11.545193 0 iter: 22 17:02:45 -5.63 -3.79 -11.545261 0 iter: 23 17:02:45 -6.18 -3.76 -11.545343 0 iter: 24 17:02:46 -6.76 -3.78 -11.545301 0 iter: 25 17:02:46 -7.85 -3.81 -11.545262 0 iter: 26 17:02:46 -6.75 -3.88 -11.545043 0 iter: 27 17:02:47 -7.15 -4.37 -11.544968 0 iter: 28 17:02:47 -7.60 -4.43 -11.544929 0 ------------------------------------ Converged After 28 Iterations. Energy Contributions Relative to Reference Atoms:(reference = -15742.405840) ------------------------- Kinetic: +27.903478 Potential: -24.476658 External: +0.000000 XC: -14.933705 Entropy (-ST): -0.000000 Local: -0.038044 ------------------------- Free Energy: -11.544929 Zero Kelvin: -11.544929 Fermi Level: 5.27610 Dipole Moment: [-2.92353126 -2.92353126 -2.92353126] Memory usage: 107.91 MB ============================================================ Timing: incl. excl. ============================================================ IO: 0.213 0.000 0.0% | Write: 0.213 0.031 0.2% | Atomic matrices: 0.000 0.000 0.0% | Band energies: 0.004 0.004 0.0% | Close: 0.066 0.066 0.5% | Meta data: 0.105 0.105 0.7% | Projections: 0.005 0.005 0.0% | Pseudo-density: 0.000 0.000 0.0% | Pseudo-potential: 0.000 0.000 0.0% | Pseudo-wavefunctions: 0.000 0.000 0.0% | Initialization: 3.751 2.188 15.3% |-----| Hamiltonian: 0.311 0.003 0.0% | Atomic: 0.279 0.000 0.0% | XC Correction: 0.278 0.278 1.9% || Communicate energies: 0.000 0.000 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 0.000 0.000 0.0% | XC 3D grid: 0.029 0.029 0.2% | LCAO initialization: 1.251 0.193 1.3% || LCAO eigensolver: 0.197 0.000 0.0% | Atomic Hamiltonian: 0.000 0.000 0.0% | Calculate projections: 0.000 0.000 0.0% | Distribute overlap matrix: 0.000 0.000 0.0% | Orbital Layouts: 0.001 0.001 0.0% | Potential matrix: 0.187 0.187 1.3% || Sum over cells: 0.008 0.008 0.1% | LCAO to grid: 0.018 0.018 0.1% | Set positions (LCAO WFS): 0.843 0.000 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.000 0.000 0.0% | TCI: Calculate S, T, P: 0.840 0.840 5.9% |-| PWDescriptor: 0.001 0.001 0.0% | SCF-cycle: 10.357 0.547 3.8% |-| Density: 0.493 0.000 0.0% | Atomic density matrices: 0.028 0.028 0.2% | Mix: 0.122 0.122 0.9% | Multipole moments: 0.002 0.002 0.0% | Pseudo density: 0.341 0.248 1.7% || Symmetrize density: 0.093 0.093 0.6% | Hamiltonian: 8.487 0.074 0.5% | Atomic: 6.991 0.006 0.0% | XC Correction: 6.984 6.984 48.7% |------------------| Communicate energies: 0.001 0.001 0.0% | Poisson: 0.004 0.004 0.0% | XC 3D grid: 1.417 1.417 9.9% |---| Orthonormalize: 0.060 0.002 0.0% | Band Layouts: 0.002 0.000 0.0% | Inverse Cholesky: 0.001 0.001 0.0% | calc_s_matrix: 0.007 0.007 0.0% | projections: 0.044 0.044 0.3% | rotate_psi: 0.007 0.007 0.0% | RMM-DIIS: 0.512 0.380 2.7% || precondition: 0.089 0.089 0.6% | projections: 0.043 0.043 0.3% | Subspace diag: 0.258 0.004 0.0% | Band Layouts: 0.005 0.001 0.0% | Diagonalize: 0.003 0.003 0.0% | Distribute results: 0.001 0.001 0.0% | calc_h_matrix: 0.237 0.237 1.7% || rotate_psi: 0.012 0.012 0.1% | Other: 0.012 0.012 0.1% | ============================================================ Total: 14.332 100.0% ============================================================ date: Tue Apr 1 17:02:47 2014