
  ___ ___ ___ _ _ _  
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 |__ |  _|___|_____|  19.8.1
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User:   hhkri@i030.nifl.fysik.dtu.dk
Date:   Wed Sep  1 13:41:41 2021
Arch:   x86_64
Pid:    28233
Python: 3.6.6
gpaw:   /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/lib/python3.6/site-packages/gpaw
_gpaw:  /home/modules/software/GPAW/19.8.1-intel-2018b-ASE-3.18.0-Python-3.6.6/bin/
        gpaw-python
ase:    /home/modules/software/ASE/3.18.0-intel-2018b-Python-3.6.6/lib/python3.6/site-packages/ase (version 3.18.0)
numpy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/numpy-1.15.0-py3.6-linux-x86_64.egg/numpy (version 1.15.0)
scipy:  /home/modules/software/Python/3.6.6-intel-2018b/lib/python3.6/site-packages/scipy-1.1.0-py3.6-linux-x86_64.egg/scipy (version 1.1.0)
libxc:  3.0.1
units:  Angstrom and eV
cores:  16

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

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

Initialize ...

H-setup:
  name: Hydrogen
  id: d65de229564ff8ea4db303e23b6d1ecf
  Z: 1
  valence: 1
  core: 0
  charge: 0.0
  file: /home/modules/software/GPAW-setups/0.9.20000/H.PBE.gz
  compensation charges: gauss, rc=0.15, lmax=2
  cutoffs: 0.85(filt), 0.53(core),
  valence states:
                energy  radius
    1s(1.00)    -6.494   0.476
    *s          20.717   0.476
    *p           0.000   0.476

  Using partial waves for H as LCAO basis

Reference energy: -24.980324

Spin-paired calculation

Occupation numbers:
  Fermi-Dirac: width=0.1000 eV

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): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 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: 249343 (reduced to 124672)
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

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

Densities:
  Coarse grid: 72*84*240 grid
  Fine grid: 144*168*480 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 144*168*480 grid
  Using the PBE Exchange-Correlation functional
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 628.73 MiB
  Calculator: 99.43 MiB
    Density: 41.40 MiB
      Arrays: 18.00 MiB
      Localized functions: 16.48 MiB
      Mixer: 6.92 MiB
    Hamiltonian: 12.10 MiB
      Arrays: 11.77 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.34 MiB
    Wavefunctions: 45.93 MiB
      Arrays psit_nG: 3.80 MiB
      Eigensolver: 13.32 MiB
      Projections: 0.00 MiB
      Projectors: 0.42 MiB
      PW-descriptor: 28.39 MiB

Total number of cores used: 16
Domain decomposition: 2 x 2 x 4

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

... initialized

Initializing position-dependent things.

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

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Positions:
   0 H     10.489650    9.055503   20.294178    ( 0.0000,  0.0000,  0.0000)
   1 H      9.944484    8.500599   20.487543    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421999    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000   17.807790    0.000000    84     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421999  17.807790  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:41:46  +1.17   +inf    -7.178815    0             
iter:   2  13:41:47  -0.82  -0.46    -7.151069    0             
iter:   3  13:41:48  -0.98  -0.46    -8.028488    0             
iter:   4  13:41:50  -0.38  -0.21    -6.680374    0             
iter:   5  13:41:51  -2.53  -1.44    -6.676370    0             
iter:   6  13:41:53  -2.50  -1.64    -6.688437    0             
iter:   7  13:41:54  -2.24  -1.23    -6.674692    0             
iter:   8  13:41:55  -3.87  -2.79    -6.674724    0             
iter:   9  13:41:57  -5.88  -2.81    -6.674717    0             
iter:  10  13:41:58  -5.66  -2.96    -6.674712    0             
iter:  11  13:42:00  -8.33  -4.31    -6.674712    0             

Converged after 11 iterations.

Dipole moment: (0.000156, 0.000051, -0.000838) |e|*Ang

Energy contributions relative to reference atoms: (reference = -24.980324)

Kinetic:         +5.013489
Potential:       -7.103541
External:        +0.000000
XC:              -4.580765
Entropy (-ST):   -0.000000
Local:           -0.003894
--------------------------
Free energy:     -6.674712
Extrapolated:    -6.674712

Fermi level: -6.77204

 Band  Eigenvalues  Occupancy
    0    -10.09188    2.00000
    1      0.04759    0.00000

Gap: 10.139 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])

Forces in eV/Ang:
  0 H    -0.94347   -0.96072    0.33494
  1 H     0.94352    0.96073   -0.33539

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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Positions:
   0 H     10.395303    8.959431   20.327672    ( 0.0000,  0.0000,  0.0000)
   1 H     10.038837    8.596672   20.454004    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421999    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000   17.807790    0.000000    84     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421999  17.807790  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:02  +0.02   +inf    -5.230148    0             
iter:   2  13:42:03  -1.87  -0.91    -5.223905    0             
iter:   3  13:42:05  -0.92  -0.91    -5.575833    0             
iter:   4  13:42:06  -0.62  -0.47    -5.154064    0             
iter:   5  13:42:07  -2.65  -1.92    -5.154321    0             
iter:   6  13:42:09  -2.69  -1.93    -5.158471    0             
iter:   7  13:42:10  -2.76  -1.48    -5.154602    0             
iter:   8  13:42:12  -4.53  -2.57    -5.154592    0             
iter:   9  13:42:13  -6.11  -2.76    -5.154591    0             
iter:  10  13:42:14  -5.39  -2.80    -5.154577    0             
iter:  11  13:42:16  -5.85  -3.29    -5.154575    0             
iter:  12  13:42:17  -8.07  -4.82    -5.154575    0             

Converged after 12 iterations.

Dipole moment: (-0.000054, -0.000155, -0.000476) |e|*Ang

Energy contributions relative to reference atoms: (reference = -24.980324)

Kinetic:        +13.921909
Potential:      -11.803697
External:        +0.000000
XC:              -7.275900
Entropy (-ST):   -0.000000
Local:           +0.003113
--------------------------
Free energy:     -5.154575
Extrapolated:    -5.154575

Fermi level: -6.77204

 Band  Eigenvalues  Occupancy
    0    -11.60825    2.00000
    1     -0.04918    0.00000

Gap: 11.559 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])

Forces in eV/Ang:
  0 H    12.13538   12.34938   -4.29843
  1 H   -12.13549  -12.34928    4.30040

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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 *-------------------------------------*             

Positions:
   0 H     10.474563    9.040141   20.299534    ( 0.0000,  0.0000,  0.0000)
   1 H      9.959572    8.515962   20.482180    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421999    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000   17.807790    0.000000    84     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421999  17.807790  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:19  -0.29   +inf    -6.721285    0             
iter:   2  13:42:20  -2.25  -0.98    -6.720018    0             
iter:   3  13:42:22  -1.21  -0.99    -6.739512    0             
iter:   4  13:42:23  -1.74  -0.95    -6.708178    0             
iter:   5  13:42:25  -2.55  -1.34    -6.709805    0             
iter:   6  13:42:26  -3.29  -1.50    -6.709343    0             
iter:   7  13:42:27  -5.14  -3.24    -6.709344    0             
iter:   8  13:42:29  -7.28  -3.33    -6.709344    0             
iter:   9  13:42:30  -6.59  -3.27    -6.709346    0             
iter:  10  13:42:32  -5.82  -3.20    -6.709353    0             
iter:  11  13:42:33  -6.02  -2.86    -6.709347    0             
iter:  12  13:42:34  -6.06  -3.19    -6.709345    0             
iter:  13  13:42:36  -8.06  -4.63    -6.709345    0             

Converged after 13 iterations.

Dipole moment: (-0.000034, -0.000072, -0.000805) |e|*Ang

Energy contributions relative to reference atoms: (reference = -24.980324)

Kinetic:         +6.061439
Potential:       -7.823727
External:        +0.000000
XC:              -4.943487
Entropy (-ST):   -0.000000
Local:           -0.003570
--------------------------
Free energy:     -6.709345
Extrapolated:    -6.709345

Fermi level: -6.77204

 Band  Eigenvalues  Occupancy
    0    -10.29397    2.00000
    1     -0.05565    0.00000

Gap: 10.238 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])

Forces in eV/Ang:
  0 H    -0.07644   -0.07823    0.02769
  1 H     0.07644    0.07819   -0.02786

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
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 *-------------------------------------*             

Positions:
   0 H     10.473257    9.038769   20.300058    ( 0.0000,  0.0000,  0.0000)
   1 H      9.960878    8.517330   20.481641    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   15.421999    0.000000    0.000000    72     0.2142
  2. axis:    yes    0.000000   17.807790    0.000000    84     0.2120
  3. axis:    yes    0.000000    0.000000   50.000000   240     0.2083

  Lengths:  15.421999  17.807790  50.000000
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2115

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  13:42:38  -3.94   +inf    -6.709538    0             
iter:   2  13:42:39  -5.86  -2.82    -6.709537    0             
iter:   3  13:42:40  -4.51  -2.82    -6.709563    0             
iter:   4  13:42:42  -4.86  -2.54    -6.709532    0             
iter:   5  13:42:43  -7.51  -3.39    -6.709531    0             
iter:   6  13:42:45  -7.69  -3.40    -6.709532    0             
iter:   7  13:42:46  -9.56  -4.40    -6.709532    0             

Converged after 7 iterations.

Dipole moment: (-0.000050, -0.000083, -0.000801) |e|*Ang

Energy contributions relative to reference atoms: (reference = -24.980324)

Kinetic:         +6.158539
Potential:       -7.888109
External:        +0.000000
XC:              -4.976337
Entropy (-ST):   -0.000000
Local:           -0.003625
--------------------------
Free energy:     -6.709532
Extrapolated:    -6.709532

Fermi level: -6.77204

 Band  Eigenvalues  Occupancy
    0    -10.31283    2.00000
    1     -0.05554    0.00000

Gap: 10.257 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])

Forces in eV/Ang:
  0 H     0.01319    0.01299   -0.00407
  1 H    -0.01315   -0.01300    0.00391

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     0.974     0.974   1.5% ||
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                      0.926     0.926   1.4% ||
Hamiltonian:                                 3.497     0.134   0.2% |
 Atomic:                                     0.002     0.002   0.0% |
  XC Correction:                             0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:              0.099     0.099   0.2% |
 Communicate:                                0.123     0.123   0.2% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.020     0.020   0.0% |
 XC 3D grid:                                 3.119     3.119   4.8% |-|
LCAO initialization:                         0.063     0.007   0.0% |
 LCAO eigensolver:                           0.015     0.000   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 0.001     0.001   0.0% |
  Orbital Layouts:                           0.014     0.014   0.0% |
  Potential matrix:                          0.000     0.000   0.0% |
 LCAO to grid:                               0.034     0.034   0.1% |
 Set positions (LCAO WFS):                   0.008     0.004   0.0% |
  Basic WFS set positions:                   0.000     0.000   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.000     0.000   0.0% |
  mktci:                                     0.003     0.003   0.0% |
PWDescriptor:                                0.125     0.125   0.2% |
Redistribute:                                0.002     0.002   0.0% |
SCF-cycle:                                  55.485     0.022   0.0% |
 Davidson:                                   8.244     0.234   0.4% |
  Apply H:                                   1.903     1.897   2.9% ||
   HMM T:                                    0.005     0.005   0.0% |
  Subspace diag:                             2.154     0.006   0.0% |
   calc_h_matrix:                            2.127     0.018   0.0% |
    Apply H:                                 2.110     2.104   3.2% ||
     HMM T:                                  0.006     0.006   0.0% |
   diagonalize:                              0.011     0.011   0.0% |
   rotate_psi:                               0.010     0.010   0.0% |
  calc. matrices:                            3.919     0.108   0.2% |
   Apply H:                                  3.811     3.801   5.8% |-|
    HMM T:                                   0.010     0.010   0.0% |
  diagonalize:                               0.023     0.023   0.0% |
  rotate_psi:                                0.011     0.011   0.0% |
 Density:                                   12.902     0.001   0.0% |
  Atomic density matrices:                   0.024     0.024   0.0% |
  Mix:                                      10.951    10.951  16.8% |------|
  Multipole moments:                         0.007     0.007   0.0% |
  Pseudo density:                            1.919     1.918   2.9% ||
   Symmetrize density:                       0.001     0.001   0.0% |
 Hamiltonian:                               34.304     1.307   2.0% ||
  Atomic:                                    0.016     0.016   0.0% |
   XC Correction:                            0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:             0.995     0.995   1.5% ||
  Communicate:                               1.198     1.198   1.8% ||
  Poisson:                                   0.208     0.208   0.3% |
  XC 3D grid:                               30.580    30.580  46.8% |------------------|
 Orthonormalize:                             0.012     0.000   0.0% |
  calc_s_matrix:                             0.001     0.001   0.0% |
  inverse-cholesky:                          0.005     0.005   0.0% |
  projections:                               0.005     0.005   0.0% |
  rotate_psi_s:                              0.001     0.001   0.0% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                       4.229     4.229   6.5% |--|
-------------------------------------------------------------------
Total:                                                65.302 100.0%

Date: Wed Sep  1 13:42:47 2021
