
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  21.1.0
 |___|_|             

User:   jack@jacksdebian
Date:   Fri Jan 29 17:55:41 2021
Arch:   x86_64
Pid:    20753
Python: 3.7.3
gpaw:   /home/jack/.local/lib/python3.7/site-packages/gpaw
_gpaw:  /home/jack/.local/lib/python3.7/site-packages/
        _gpaw.cpython-37m-x86_64-linux-gnu.so
ase:    /home/jack/.local/lib/python3.7/site-packages/ase (version 3.21.1)
numpy:  /home/jack/.local/lib/python3.7/site-packages/numpy (version 1.19.0)
scipy:  /home/jack/.local/lib/python3.7/site-packages/scipy (version 1.5.1)
libxc:  5.1.0
units:  Angstrom and eV
cores: 1
OpenMP: False
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [1 1 1]
  mode: {ecut: 400.0,
         gammacentered: False,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

O-setup:
  name: Oxygen
  id: 08071ca1eed670e7821b24b7eb4d558c
  Z: 8.0
  valence: 6
  core: 2
  charge: 0.0
  file: /home/jack/.local/lib/python3.7/site-packages/gpaw-setups/gpaw-setups-0.9.20000/O.RPBE.gz
  compensation charges: gauss, rc=0.21, lmax=2
  cutoffs: 1.17(filt), 0.83(core),
  valence states:
                energy  radius
    2s(2.00)   -24.041   0.688
    2p(4.00)    -8.984   0.598
    *s           3.170   0.688
    *p          18.228   0.598
    *d           0.000   0.619

  Using partial waves for O as LCAO basis

Reference energy: -4085.958367

Spin-polarized calculation.
Magnetic moment: 2.000000

Convergence criteria:
  Maximum total energy change: 0.0005 eV / electron
  Maximum integral of absolute density change: 0.0001 electrons
  Maximum integral of absolute eigenstate change: 4e-08 eV^2
  Maximum number of iterations: 333

Symmetries present (total): 16

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients: 145165 (reduced to 72583)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using Numpy's FFT
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

  Fermi-Dirac: width=0.1000 eV

Eigensolver
   Davidson(niter=2, smin=None, normalize=True) 

Densities:
  Coarse grid: 96*96*96 grid
  Fine grid: 192*192*192 grid
  Total Charge: 0.000000 

Density mixing:
  Method: difference
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 192*192*192 grid
  Using the RPBE Exchange-Correlation functional
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 412.69 MiB
  Calculator: 721.12 MiB
    Density: 484.41 MiB
      Arrays: 236.25 MiB
      Localized functions: 153.66 MiB
      Mixer: 94.50 MiB
    Hamiltonian: 178.63 MiB
      Arrays: 175.50 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.13 MiB
    Wavefunctions: 58.07 MiB
      Arrays psit_nG: 17.72 MiB
      Eigensolver: 14.40 MiB
      Projections: 0.00 MiB
      Projectors: 7.75 MiB
      PW-descriptor: 18.19 MiB

Total number of cores used: 1

Number of atoms: 2
Number of atomic orbitals: 8
Number of bands in calculation: 8
Number of valence electrons: 12
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  8 bands from LCAO basis set

             .------------------------------------------------.  
            /|                                                |  
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    /        |                                                |  
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 *           |                                                |  
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 |           |                                                |  
 |           |                 O                              |  
 |           |                 O                              |  
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 |           .------------------------------------------------.  
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 *------------------------------------------------*              

Positions:
   0 O     10.000000   10.000000   10.622978    ( 0.0000,  0.0000,  1.0000)
   1 O     10.000000   10.000000    9.377022    ( 0.0000,  0.0000,  1.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson  magmom
iter:   1  17:57:12                  -6.386040             +1.9998
iter:   2  17:58:25  -1.30  -1.21    -6.716405             +1.9987
iter:   3  17:59:35  -1.61  -1.24    -6.653719             +2.0000
iter:   4  18:00:48  -1.92  -1.57    -6.666660             +2.0000
iter:   5  18:02:02  -2.37  -1.95    -6.658775             +2.0000
iter:   6  18:03:18  -2.91  -2.24    -6.657478             +2.0000
iter:   7  18:04:32  -3.77  -2.49    -6.656918             +2.0000
iter:   8  18:05:46  -4.68  -2.59    -6.656652             +2.0000
iter:   9  18:07:01  -4.37  -2.73    -6.656442             +2.0000
iter:  10  18:08:14  -5.34  -3.24    -6.656444             +2.0000
iter:  11  18:09:18  -5.68  -3.29    -6.656453             +2.0000
iter:  12  18:10:21  -5.36  -3.22    -6.656445             +2.0000
iter:  13  18:11:26  -6.53  -3.83    -6.656444             +2.0000
iter:  14  18:12:27  -6.85  -4.17    -6.656445             +2.0000
iter:  15  18:13:32  -7.00  -4.06    -6.656444             +2.0000
iter:  16  18:14:35  -7.34  -4.27    -6.656445             +2.0000
iter:  17  18:15:38  -7.31  -4.20    -6.656444             +2.0000
iter:  18  18:16:39  -7.32  -4.46    -6.656444             +2.0000
iter:  19  18:17:43  -8.23  -4.69    -6.656444             +2.0000

Converged after 19 iterations.

Dipole moment: (0.000000, 0.000000, -0.000000) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 1.999964)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.721969)
   1 O  ( 0.000000,  0.000000,  0.721969)

Energy contributions relative to reference atoms: (reference = -4085.958367)

Kinetic:         -6.137770
Potential:       +7.131934
External:        +0.000000
XC:              -7.499197
Entropy (-ST):   -0.000045
Local:           -0.151389
--------------------------
Free energy:     -6.656467
Extrapolated:    -6.656444

Spin contamination: 0.033698 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.46373    1.00000    -31.22713    1.00000
    1    -21.18802    1.00000    -19.36067    1.00000
    2    -13.44910    1.00000    -12.55233    1.00000
    3    -13.08307    1.00000    -11.21684    1.00000
    4    -13.08307    1.00000    -11.21684    1.00000
    5     -6.92547    0.99999     -4.60049    0.00001
    6     -6.92547    0.99999     -4.60049    0.00001
    7      0.17218    0.00000      0.24564    0.00000

Fermi level: -5.76298

Gap: 2.325 eV
Transition (v -> c):
  (s=0, k=0, n=6, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=5, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.00000   -0.19578
  1 O     0.00000   -0.00000    0.19578

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
             .------------------------------------------------.  
            /|                                                |  
           / |                                                |  
          /  |                                                |  
         /   |                                                |  
        /    |                                                |  
       /     |                                                |  
      /      |                                                |  
     /       |                                                |  
    /        |                                                |  
   /         |                                                |  
  /          |                                                |  
 *           |                                                |  
 |           |                                                |  
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 |           |                                                |  
 |           |                 O                              |  
 |           |                 O                              |  
 |           |                                                |  
 |           |                                                |  
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 |           .------------------------------------------------.  
 |          /                                                /   
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 *------------------------------------------------*              

Positions:
   0 O     10.000000   10.000000   10.603400    ( 0.0000,  0.0000,  1.0000)
   1 O     10.000000   10.000000    9.396600    ( 0.0000,  0.0000,  1.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson  magmom
iter:   1  18:18:58  -1.53           -6.611074             +1.9541
iter:   2  18:20:02  -2.98  -1.96    -6.610305             +1.9862
iter:   3  18:21:06  -2.23  -1.98    -6.600570             +1.9995
iter:   4  18:22:10  -4.03  -2.54    -6.599197             +1.9988
iter:   5  18:23:12  -5.10  -2.91    -6.599254             +1.9995
iter:   6  18:24:15  -3.79  -2.86    -6.599426             +2.0000
iter:   7  18:25:13  -4.46  -2.97    -6.599244             +1.9999
iter:   8  18:26:08  -5.40  -3.77    -6.599249             +1.9999
iter:   9  18:27:03  -5.94  -3.53    -6.599243             +2.0000
iter:  10  18:27:59  -6.41  -3.89    -6.599242             +2.0000
iter:  11  18:28:54  -7.25  -4.49    -6.599242             +2.0000
iter:  12  18:29:49  -7.17  -4.34    -6.599242             +2.0000
iter:  13  18:30:44  -8.47  -4.63    -6.599242             +2.0000

Converged after 13 iterations.

Dipole moment: (0.000000, 0.000000, -0.000000) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 1.999965)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.718618)
   1 O  ( 0.000000,  0.000000,  0.718618)

Energy contributions relative to reference atoms: (reference = -4085.958367)

Kinetic:         -2.828616
Potential:       +4.791207
External:        +0.000000
XC:              -8.397193
Entropy (-ST):   -0.000044
Local:           -0.164617
--------------------------
Free energy:     -6.599264
Extrapolated:    -6.599242

Spin contamination: 0.032896 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -33.26276    1.00000    -32.05690    1.00000
    1    -20.86723    1.00000    -19.04302    1.00000
    2    -13.54409    1.00000    -12.61782    1.00000
    3    -13.42582    1.00000    -11.56511    1.00000
    4    -13.42582    1.00000    -11.56511    1.00000
    5     -6.61446    0.99999     -4.28461    0.00001
    6     -6.61446    0.99999     -4.28461    0.00001
    7      0.18537    0.00000     -0.19333    0.00000

Fermi level: -5.44954

Gap: 2.330 eV
Transition (v -> c):
  (s=0, k=0, n=6, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=5, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000   -0.00000    3.22432
  1 O     0.00000    0.00000   -3.22432

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
             .------------------------------------------------.  
            /|                                                |  
           / |                                                |  
          /  |                                                |  
         /   |                                                |  
        /    |                                                |  
       /     |                                                |  
      /      |                                                |  
     /       |                                                |  
    /        |                                                |  
   /         |                                                |  
  /          |                                                |  
 *           |                                                |  
 |           |                                                |  
 |           |                                                |  
 |           |                                                |  
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 |           |                                                |  
 |           |                 O                              |  
 |           |                 O                              |  
 |           |                                                |  
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 |           .------------------------------------------------.  
 |          /                                                /   
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 | /                                                /            
 |/                                                /             
 *------------------------------------------------*              

Positions:
   0 O     10.000000   10.000000   10.621785    ( 0.0000,  0.0000,  1.0000)
   1 O     10.000000   10.000000    9.378215    ( 0.0000,  0.0000,  1.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   20.000000    0.000000    0.000000    96     0.2083
  2. axis:    yes    0.000000   20.000000    0.000000    96     0.2083
  3. axis:    yes    0.000000    0.000000   20.000000    96     0.2083

  Lengths:  20.000000  20.000000  20.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2083

                     log10-error:    total        iterations:
           time      wfs    density  energy       poisson  magmom
iter:   1  18:31:47  -1.50           -6.668495             +2.0442
iter:   2  18:32:40  -2.93  -1.97    -6.667748             +2.0132
iter:   3  18:33:34  -2.07  -1.99    -6.660346             +2.0004
iter:   4  18:34:28  -3.58  -2.31    -6.656662             +2.0015
iter:   5  18:35:22  -5.25  -2.89    -6.656732             +2.0005
iter:   6  18:36:15  -3.91  -2.86    -6.656729             +1.9999
iter:   7  18:37:09  -5.08  -3.15    -6.656742             +2.0000
iter:   8  18:38:03  -5.33  -3.18    -6.656695             +2.0000
iter:   9  18:38:57  -5.37  -3.54    -6.656686             +2.0000
iter:  10  18:39:51  -6.34  -4.09    -6.656686             +2.0000
iter:  11  18:40:44  -6.40  -4.35    -6.656686             +2.0000
iter:  12  18:41:38  -6.77  -4.24    -6.656686             +2.0000
iter:  13  18:42:32  -8.15  -4.50    -6.656686             +2.0000

Converged after 13 iterations.

Dipole moment: (0.000000, 0.000000, 0.000000) |e|*Ang

Total magnetic moment: (0.000000, 0.000000, 1.999964)
Local magnetic moments:
   0 O  ( 0.000000,  0.000000,  0.721778)
   1 O  ( 0.000000,  0.000000,  0.721778)

Energy contributions relative to reference atoms: (reference = -4085.958367)

Kinetic:         -5.952049
Potential:       +6.998660
External:        +0.000000
XC:              -7.551322
Entropy (-ST):   -0.000045
Local:           -0.151951
--------------------------
Free energy:     -6.656708
Extrapolated:    -6.656686

Spin contamination: 0.033648 electrons
                   Up                     Down
 Band  Eigenvalues  Occupancy  Eigenvalues  Occupancy
    0    -32.51096    1.00000    -31.27622    1.00000
    1    -21.16888    1.00000    -19.34171    1.00000
    2    -13.45539    1.00000    -12.55680    1.00000
    3    -13.10321    1.00000    -11.23732    1.00000
    4    -13.10321    1.00000    -11.23732    1.00000
    5     -6.90756    0.99999     -4.58225    0.00001
    6     -6.90756    0.99999     -4.58225    0.00001
    7     -0.17457    0.00000     -0.20118    0.00000

Fermi level: -5.74491

Gap: 2.325 eV
Transition (v -> c):
  (s=0, k=0, n=6, [0.00, 0.00, 0.00]) -> (s=1, k=0, n=5, [0.00, 0.00, 0.00])

Forces in eV/Ang:
  0 O     0.00000    0.00000   -0.00173
  1 O     0.00000    0.00000    0.00173

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.410    12.983   0.5% |
 Symmetrize density:                         3.427     3.427   0.1% |
Forces:                                     22.263    22.263   0.8% |
Hamiltonian:                               101.943     0.611   0.0% |
 Atomic:                                     1.826     0.010   0.0% |
  XC Correction:                             1.816     1.816   0.1% |
 Calculate atomic Hamiltonians:              2.855     2.855   0.1% |
 Communicate:                                0.000     0.000   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.384     0.384   0.0% |
 XC 3D grid:                                96.267    96.267   3.4% ||
LCAO initialization:                         2.954     0.122   0.0% |
 LCAO eigensolver:                           0.041     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.002     0.002   0.0% |
  Distribute overlap matrix:                 0.000     0.000   0.0% |
  Orbital Layouts:                           0.002     0.002   0.0% |
  Potential matrix:                          0.035     0.035   0.0% |
 LCAO to grid:                               2.740     2.740   0.1% |
 Set positions (LCAO WFS):                   0.052     0.003   0.0% |
  Basic WFS set positions:                   0.006     0.006   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.015     0.015   0.0% |
  ST tci:                                    0.007     0.007   0.0% |
  mktci:                                     0.021     0.021   0.0% |
PWDescriptor:                                0.134     0.134   0.0% |
Redistribute:                                0.005     0.005   0.0% |
SCF-cycle:                                2646.238     0.716   0.0% |
 Davidson:                                 881.568    39.841   1.4% ||
  Apply H:                                 208.065   206.884   7.3% |--|
   HMM T:                                    1.181     1.181   0.0% |
  Subspace diag:                           207.061     0.040   0.0% |
   calc_h_matrix:                          203.220     1.912   0.1% |
    Apply H:                               201.308   200.151   7.1% |--|
     HMM T:                                  1.156     1.156   0.0% |
   diagonalize:                              0.059     0.059   0.0% |
   rotate_psi:                               3.743     3.743   0.1% |
  calc. matrices:                          419.933    11.721   0.4% |
   Apply H:                                408.212   405.880  14.4% |-----|
    HMM T:                                   2.332     2.332   0.1% |
  diagonalize:                               0.132     0.132   0.0% |
  rotate_psi:                                6.535     6.535   0.2% |
 Density:                                  385.787     0.004   0.0% |
  Atomic density matrices:                   0.298     0.298   0.0% |
  Mix:                                     205.303   205.303   7.3% |--|
  Multipole moments:                         0.026     0.026   0.0% |
  Pseudo density:                          180.155   107.726   3.8% |-|
   Symmetrize density:                      72.430    72.430   2.6% ||
 Hamiltonian:                             1377.353     9.138   0.3% |
  Atomic:                                   24.227     0.130   0.0% |
   XC Correction:                           24.097    24.097   0.9% |
  Calculate atomic Hamiltonians:            35.476    35.476   1.3% ||
  Communicate:                               0.001     0.001   0.0% |
  Poisson:                                   5.566     5.566   0.2% |
  XC 3D grid:                             1302.945  1302.945  46.2% |-----------------|
 Orthonormalize:                             0.814     0.003   0.0% |
  calc_s_matrix:                             0.086     0.086   0.0% |
  inverse-cholesky:                          0.012     0.012   0.0% |
  projections:                               0.545     0.545   0.0% |
  rotate_psi_s:                              0.167     0.167   0.0% |
Set symmetry:                                0.019     0.019   0.0% |
Other:                                      28.061    28.061   1.0% |
-------------------------------------------------------------------
Total:                                              2818.028 100.0%

Date: Fri Jan 29 18:42:39 2021
