
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  0.12.0.13331M
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User:  askhl@jormungandr
Date:  Wed Nov  4 14:14:35 2015
Arch:  i686
Pid:   15666
gpaw:  /home/askhl/src/gpaw/gpaw
_gpaw: /home/askhl/src/gpaw/build/bin.linux-i686-2.7/gpaw-python
ase:   /home/askhl/src/ase/ase (version 3.10.0)
numpy: /home/askhl/install/numpy-1.8.0/lib/python2.7/site-packages/numpy (version 1.8.0)
scipy: /usr/lib/python2.7/dist-packages/scipy (version 0.10.1)
units: Angstrom and eV
cores: 8

Memory estimate
---------------
Process memory now: 23.52 MiB
Calculator  657.40 MiB
    Density  87.58 MiB
        Arrays  62.37 MiB
        Localized functions  1.22 MiB
        Mixer  23.99 MiB
    Hamiltonian  528.87 MiB
        Arrays  40.78 MiB
        XC  441.40 MiB
        Poisson  46.59 MiB
        vbar  0.10 MiB
    Wavefunctions  40.94 MiB
        Arrays psit_nG  9.60 MiB
        Eigensolver  21.59 MiB
        Projections  0.00 MiB
        Projectors  0.16 MiB
        Overlap op  9.60 MiB

Positions:
  0 Ne    0.0000    0.0000    0.0000

           .--------------------------------------.  
          /|                                      |  
         / |                                      |  
        /  |                                      |  
       /   |                                      |  
      /    |                                      |  
     /     |                                      |  
    /      |                                      |  
   /       |                                      |  
  /        |                                      |  
 *         |                                      |  
 |         |                                      |  
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 |         |                                      |  
 |         |                                      |  
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 |         |                                      |  
 |         .--------------------------------------.  
 |        /                                      /   
 |       /                                      /    
 |      /                                      /     
 |     /                                      /      
 |    /                                      /       
 |   /                                      /        
 |  /                                      /         
 | /                                      /          
 |/                                      /           
 Ne-------------------------------------*            

Unit Cell:
           Periodic     X           Y           Z      Points  Spacing
  --------------------------------------------------------------------
  1. axis:    yes   16.000000    0.000000    0.000000   136     0.1176
  2. axis:    yes    0.000000   16.000000    0.000000   136     0.1176
  3. axis:    yes    0.000000    0.000000   16.000000   136     0.1176

Ne-setup:
  name   : Neon
  id     : cb119b786551fdaa7752e730269af3c5
  Z      : 10
  valence: 8
  core   : 2
  charge : 0.0
  file   : /home/askhl/install/gpaw-setups-0.9.11271/Ne.revPBE.gz
  cutoffs: 0.95(comp), 1.71(filt), 0.66(core), lmax=2
  valence states:
            energy   radius
    2s(2.00) -36.433   0.953
    2p(6.00) -13.259   0.953
    *s      -9.221   0.953
    *p      13.953   0.953
    *d       0.000   0.953

Using partial waves for Ne as LCAO basis

Using the vdW-DF [libvdwxc/PFFT with 2 x 4 cores] Exchange-Correlation Functional.
Spin-Paired Calculation
Total Charge: 0.000000
Fermi Temperature: 0.100000
Wave functions: Uniform real-space grid
Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
Eigensolver: Davidson(niter=10, smin=None, normalize=True)
XC and Coulomb potentials evaluated on a 272*272*272 grid
Interpolation: tri-quintic (5. degree polynomial)
Poisson solver: Jacobi solver with 5 multi-grid levels
    Coarsest grid: 17 x 17 x 17 points
    Stencil: 6*3+1=19 point O(h^6) finite-difference Laplacian
    Tolerance: 2.000000e-10
    Max iterations: 1000
Reference Energy: -3512.344310

Total number of cores used: 8
Domain Decomposition: 2 x 2 x 2
MatrixOperator buffer_size: default value or 
                            see value of nblock in input file
Diagonalizer layout: Serial LAPACK
Orthonormalizer layout: Serial LAPACK

Symmetries present (total): 48

  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 1  0  0)
  ( 0  1  0)  ( 0  1  0)  ( 0  0  1)  ( 0  0  1)  ( 0  0 -1)  ( 0  0 -1)
  ( 0  0  1)  ( 0  0 -1)  ( 0  1  0)  ( 0 -1  0)  ( 0  1  0)  ( 0 -1  0)

  ( 1  0  0)  ( 1  0  0)  ( 0  1  0)  ( 0  1  0)  ( 0  1  0)  ( 0  1  0)
  ( 0 -1  0)  ( 0 -1  0)  ( 1  0  0)  ( 1  0  0)  ( 0  0  1)  ( 0  0  1)
  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)  ( 1  0  0)  (-1  0  0)

  ( 0  1  0)  ( 0  1  0)  ( 0  1  0)  ( 0  1  0)  ( 0  0  1)  ( 0  0  1)
  ( 0  0 -1)  ( 0  0 -1)  (-1  0  0)  (-1  0  0)  ( 1  0  0)  ( 1  0  0)
  ( 1  0  0)  (-1  0  0)  ( 0  0  1)  ( 0  0 -1)  ( 0  1  0)  ( 0 -1  0)

  ( 0  0  1)  ( 0  0  1)  ( 0  0  1)  ( 0  0  1)  ( 0  0  1)  ( 0  0  1)
  ( 0  1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0 -1  0)  (-1  0  0)  (-1  0  0)
  ( 1  0  0)  (-1  0  0)  ( 1  0  0)  (-1  0  0)  ( 0  1  0)  ( 0 -1  0)

  ( 0  0 -1)  ( 0  0 -1)  ( 0  0 -1)  ( 0  0 -1)  ( 0  0 -1)  ( 0  0 -1)
  ( 1  0  0)  ( 1  0  0)  ( 0  1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0 -1  0)
  ( 0  1  0)  ( 0 -1  0)  ( 1  0  0)  (-1  0  0)  ( 1  0  0)  (-1  0  0)

  ( 0  0 -1)  ( 0  0 -1)  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)
  (-1  0  0)  (-1  0  0)  ( 1  0  0)  ( 1  0  0)  ( 0  0  1)  ( 0  0  1)
  ( 0  1  0)  ( 0 -1  0)  ( 0  0  1)  ( 0  0 -1)  ( 1  0  0)  (-1  0  0)

  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)  ( 0 -1  0)  (-1  0  0)  (-1  0  0)
  ( 0  0 -1)  ( 0  0 -1)  (-1  0  0)  (-1  0  0)  ( 0  1  0)  ( 0  1  0)
  ( 1  0  0)  (-1  0  0)  ( 0  0  1)  ( 0  0 -1)  ( 0  0  1)  ( 0  0 -1)

  (-1  0  0)  (-1  0  0)  (-1  0  0)  (-1  0  0)  (-1  0  0)  (-1  0  0)
  ( 0  0  1)  ( 0  0  1)  ( 0  0 -1)  ( 0  0 -1)  ( 0 -1  0)  ( 0 -1  0)
  ( 0  1  0)  ( 0 -1  0)  ( 0  1  0)  ( 0 -1  0)  ( 0  0  1)  ( 0  0 -1)

1 k-point (Gamma)
1 k-point in the Irreducible Part of the Brillouin Zone

          k-points in crystal coordinates                weights
   0:     0.00000000    0.00000000    0.00000000          1/1

Mixer Type: Mixer
Linear Mixing Parameter: 0.05
Mixing with 5 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: 1
Number of Atomic Orbitals: 4
Number of Bands in Calculation: 4
Bands to Converge: Occupied States Only
Number of Valence Electrons: 8
                     log10-error:    Total        Iterations:
           Time      WFS    Density  Energy       Fermi  Poisson
iter:   1  14:15:19  -3.48           -9.662545    0      16     
iter:   2  14:15:25  -6.25           -9.662546    0             
iter:   3  14:15:31  -8.73           -9.662546    0             
iter:   4  14:16:03  -6.56  -2.37    -9.661668    0      4      
iter:   5  14:16:38  -4.55  -2.42    -9.658958    0      5      
iter:   6  14:17:12  -5.11  -2.83    -9.658958    0      5      
iter:   7  14:17:43  -6.89  -3.57    -9.658899    0      3      
iter:   8  14:18:14  -7.88  -3.84    -9.658901    0      2      
iter:   9  14:18:45  -7.25  -3.95    -9.658902    0      3      
iter:  10  14:19:14  -9.11  -5.07    -9.658913    0      1      
------------------------------------
Converged After 10 Iterations.

Energy Contributions Relative to Reference Atom:(reference = -3512.344310)
-------------------------
Kinetic:         +3.257595
Potential:       -2.903041
External:        +0.000000
XC:             -10.005669
Entropy (-ST):   -0.000000
Local:           -0.007799
-------------------------
Free Energy:     -9.658913
Zero Kelvin:     -9.658913

 Band  Eigenvalues  Occupancy
    0    -36.64322    2.00000
    1    -13.61155    2.00000
    2    -13.61155    2.00000
    3    -13.61155    2.00000


Dipole Moment: [-1.65018334 -1.65018334 -1.65018334]
Memory usage: 1.04 GiB
============================================================
Timing:                               incl.     excl.
============================================================
Initialization:                      39.093     1.302   0.5% |
 Hamiltonian:                        37.733     0.001   0.0% |
  Atomic:                             0.053     0.001   0.0% |
   XC Correction:                     0.053     0.053   0.0% |
  Communicate:                        0.000     0.000   0.0% |
  Hartree integrate/restrict:         0.146     0.146   0.1% |
  Initialize Hamiltonian:             0.003     0.003   0.0% |
  Poisson:                           20.048    20.048   7.2% |--|
  XC 3D grid:                        17.451    17.451   6.2% |-|
  vbar:                               0.030     0.030   0.0% |
 LCAO initialization:                 0.057     0.041   0.0% |
  LCAO eigensolver:                   0.002     0.000   0.0% |
   Calculate projections:             0.000     0.000   0.0% |
   DenseAtomicCorrection:             0.000     0.000   0.0% |
   Distribute overlap matrix:         0.000     0.000   0.0% |
   Orbital Layouts:                   0.000     0.000   0.0% |
   Potential matrix:                  0.001     0.001   0.0% |
  LCAO to grid:                       0.003     0.003   0.0% |
  Set positions (LCAO WFS):           0.011     0.000   0.0% |
   Basic WFS set positions:           0.005     0.005   0.0% |
   Basis functions set positions:     0.000     0.000   0.0% |
   TCI: Calculate S, T, P:            0.005     0.005   0.0% |
SCF-cycle:                          240.702     0.109   0.0% |
 Davidson:                           54.005    31.588  11.3% |----|
  Apply hamiltonian:                 22.416    22.416   8.0% |--|
 Density:                            32.125     0.000   0.0% |
  Atomic density matrices:            0.010     0.010   0.0% |
  Mix:                                1.294     1.294   0.5% |
  Multipole moments:                  0.001     0.001   0.0% |
  Pseudo density:                    30.820     0.194   0.1% |
   Symmetrize density:               30.626    30.626  10.9% |---|
 Hamiltonian:                       152.579     0.031   0.0% |
  Atomic:                             0.357     0.005   0.0% |
   XC Correction:                     0.352     0.352   0.1% |
  Communicate:                        0.000     0.000   0.0% |
  Hartree integrate/restrict:         0.989     0.989   0.4% |
  Poisson:                           29.123    29.123  10.4% |---|
  XC 3D grid:                       121.898   121.898  43.6% |----------------|
  vbar:                               0.182     0.182   0.1% |
 Orthonormalize:                      0.088     0.000   0.0% |
  Band Layouts:                       0.055     0.000   0.0% |
   Inverse Cholesky:                  0.055     0.055   0.0% |
  calc_s_matrix:                      0.006     0.006   0.0% |
  projections:                        0.000     0.000   0.0% |
  rotate_psi:                         0.027     0.027   0.0% |
 Subspace diag:                       1.796     0.001   0.0% |
  Band Layouts:                       0.001     0.000   0.0% |
   Diagonalize:                       0.001     0.001   0.0% |
   Distribute results:                0.000     0.000   0.0% |
  calc_h_matrix:                      1.277     0.111   0.0% |
   Apply hamiltonian:                 1.166     1.166   0.4% |
  rotate_psi:                         0.517     0.517   0.2% |
Other:                                0.035     0.035   0.0% |
============================================================
Total:                                        279.830 100.0%
============================================================
date: Wed Nov  4 14:19:14 2015
