
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  21.1.0
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User:   jack@jacksdebian
Date:   Mon Feb  1 10:52:49 2021
Arch:   x86_64
Pid:    9058
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 ...

H-setup:
  name: Hydrogen
  id: ea3f9156a1dc40d47a60fdce8f8bd75d
  Z: 1.0
  valence: 1
  core: 0
  charge: 0.0
  file: /home/jack/.local/lib/python3.7/site-packages/gpaw-setups/gpaw-setups-0.9.20000/H.RPBE.gz
  compensation charges: gauss, rc=0.15, lmax=2
  cutoffs: 0.85(filt), 0.53(core),
  valence states:
                energy  radius
    1s(1.00)    -6.572   0.476
    *s          20.639   0.476
    *p           0.000   0.476

  Using partial waves for H as LCAO basis

Reference energy: -25.337882

Spin-paired calculation

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: separate
  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: 434.80 MiB
  Calculator: 546.58 MiB
    Density: 396.66 MiB
      Arrays: 175.50 MiB
      Localized functions: 153.66 MiB
      Mixer: 67.50 MiB
    Hamiltonian: 117.88 MiB
      Arrays: 114.75 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 3.13 MiB
    Wavefunctions: 32.04 MiB
      Arrays psit_nG: 2.22 MiB
      Eigensolver: 7.75 MiB
      Projections: 0.00 MiB
      Projectors: 3.88 MiB
      PW-descriptor: 18.19 MiB

Total number of cores used: 1

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

... initialized

Initializing position-dependent things.

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

             .------------------------------------------------.  
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 *           |                                                |  
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 |           |                 H                              |  
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 *------------------------------------------------*              

Positions:
   0 H     10.000000   10.000000   10.375315    ( 0.0000,  0.0000,  0.0000)
   1 H     10.000000   10.000000    9.624685    ( 0.0000,  0.0000,  0.0000)

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
iter:   1  10:53:19                  -7.257752           
iter:   2  10:53:35  -0.77  -0.44    -7.228521           
iter:   3  10:53:52  -0.89  -0.44    -8.253376           
iter:   4  10:54:08  -0.29  -0.17    -6.689052           
iter:   5  10:54:25  -2.86  -1.35    -6.678726           
iter:   6  10:54:42  -2.20  -1.88    -6.693170           
iter:   7  10:54:59  -2.32  -1.25    -6.679144           
iter:   8  10:55:15  -3.33  -2.00    -6.678782           
iter:   9  10:55:32  -5.50  -3.31    -6.678789           
iter:  10  10:55:49  -5.63  -2.98    -6.678785           
iter:  11  10:56:06  -6.41  -3.70    -6.678785           
iter:  12  10:56:23  -8.17  -3.90    -6.678785           
iter:  13  10:56:39  -7.09  -3.90    -6.678785           
iter:  14  10:56:56  -8.70  -4.26    -6.678785           

Converged after 14 iterations.

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

Energy contributions relative to reference atoms: (reference = -25.337882)

Kinetic:         +6.107627
Potential:       -7.841503
External:        +0.000000
XC:              -4.941563
Entropy (-ST):   -0.000000
Local:           -0.003346
--------------------------
Free energy:     -6.678785
Extrapolated:    -6.678785

 Band  Eigenvalues  Occupancy
    0    -10.37383    2.00000
    1      0.09838    0.00000

Fermi level: -6.92996

Gap: 10.472 eV
Transition (v -> c):
  (s=0, k=0, n=0, [0.00, 0.00, 0.00]) -> (s=0, k=0, n=1, [0.00, 0.00, 0.00])
System changes: positions 

Initializing position-dependent things.

Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                        10.884     0.144   0.1% |
 Atomic:                             0.148     0.002   0.0% |
  XC Correction:                     0.145     0.145   0.1% |
 Calculate atomic Hamiltonians:      0.690     0.690   0.3% |
 Communicate:                        0.000     0.000   0.0% |
 Initialize Hamiltonian:             0.000     0.000   0.0% |
 Poisson:                            0.111     0.111   0.0% |
 XC 3D grid:                         9.791     9.791   4.0% |-|
LCAO initialization:                 0.283     0.021   0.0% |
 LCAO eigensolver:                   0.018     0.001   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:                   0.014     0.014   0.0% |
  Potential matrix:                  0.002     0.002   0.0% |
 LCAO to grid:                       0.212     0.212   0.1% |
 Set positions (LCAO WFS):           0.033     0.002   0.0% |
  Basic WFS set positions:           0.006     0.006   0.0% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             0.005     0.005   0.0% |
  ST tci:                            0.002     0.002   0.0% |
  mktci:                             0.018     0.018   0.0% |
PWDescriptor:                        0.171     0.171   0.1% |
Redistribute:                        0.001     0.001   0.0% |
SCF-cycle:                         219.077     0.024   0.0% |
 Davidson:                          26.241     1.635   0.7% |
  Apply H:                           6.126     6.096   2.5% ||
   HMM T:                            0.030     0.030   0.0% |
  Subspace diag:                     6.171     0.004   0.0% |
   calc_h_matrix:                    6.054     0.048   0.0% |
    Apply H:                         6.006     5.971   2.4% ||
     HMM T:                          0.035     0.035   0.0% |
   diagonalize:                      0.022     0.022   0.0% |
   rotate_psi:                       0.090     0.090   0.0% |
  calc. matrices:                   12.144     0.282   0.1% |
   Apply H:                         11.862    11.801   4.8% |-|
    HMM T:                           0.062     0.062   0.0% |
  diagonalize:                       0.012     0.012   0.0% |
  rotate_psi:                        0.154     0.154   0.1% |
 Density:                           45.027     0.001   0.0% |
  Atomic density matrices:           0.051     0.051   0.0% |
  Mix:                              30.764    30.764  12.4% |----|
  Multipole moments:                 0.007     0.007   0.0% |
  Pseudo density:                   14.204     3.462   1.4% ||
   Symmetrize density:              10.742    10.742   4.3% |-|
 Hamiltonian:                      147.754     1.937   0.8% |
  Atomic:                            1.900     0.027   0.0% |
   XC Correction:                    1.873     1.873   0.8% |
  Calculate atomic Hamiltonians:     8.761     8.761   3.5% ||
  Communicate:                       0.000     0.000   0.0% |
  Poisson:                           1.360     1.360   0.5% |
  XC 3D grid:                      133.796   133.796  54.0% |---------------------|
 Orthonormalize:                     0.031     0.000   0.0% |
  calc_s_matrix:                     0.003     0.003   0.0% |
  inverse-cholesky:                  0.002     0.002   0.0% |
  projections:                       0.022     0.022   0.0% |
  rotate_psi_s:                      0.004     0.004   0.0% |
Set symmetry:                        0.056     0.056   0.0% |
Other:                              17.316    17.316   7.0% |--|
-----------------------------------------------------------
Total:                                       247.788 100.0%

Date: Mon Feb  1 10:56:56 2021
