
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  20.1.1b1
 |___|_|             

User:   walt@PC-L323
Date:   Tue May 12 08:36:57 2020
Arch:   x86_64
Pid:    526
Python: 3.6.9
gpaw:   /home/walt/source/gpaw/trunk/gpaw (b6cd452de2)
_gpaw:  /home/walt/source/gpaw/trunk/build/lib.cygwin-3.0.7-x86_64-3.6/
        _gpaw.cpython-36m-x86_64-cygwin.dll (a26ade30ba)
ase:    /home/walt/source/ase/trunk/ase (version 3.20.0b1-f7c5ef16b1)
numpy:  /usr/lib/python3.6/site-packages/numpy (version 1.16.2)
scipy:  /usr/lib/python3.6/site-packages/scipy (version 1.3.1)
libxc:  4.3.4
units:  Angstrom and eV
cores: 1
OMP_NUM_THREADS: 1

Input parameters:
  occupations: {name: fermi-dirac,
                width: 0.1}
  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/walt/source/gpaw-setups/gpaw-setups-0.6.6300/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): 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: Uniform real-space grid
  Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian
  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: 28*28*32 grid
  Fine grid: 56*56*64 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.25
  Mixing with 3 old densities
  No damping of long wave oscillations 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 56*56*64 grid
  Using the PBE Exchange-Correlation functional
  Interpolation: tri-quintic (5. degree polynomial)
  Poisson solver: FastPoissonSolver using
    6*3+1=19 point O(h^6) finite-difference Laplacian stencil;
    FFT axes: [];
    FST axes: [0, 1, 2].
 

XC parameters: PBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 113.81 MiB
  Calculator: 10.84 MiB
    Density: 6.15 MiB
      Arrays: 4.71 MiB
      Localized functions: 0.41 MiB
      Mixer: 1.03 MiB
    Hamiltonian: 3.11 MiB
      Arrays: 3.08 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.03 MiB
    Wavefunctions: 1.57 MiB
      Arrays psit_nG: 0.34 MiB
      Eigensolver: 1.21 MiB
      Projections: 0.00 MiB
      Projectors: 0.02 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

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

Positions:
   0 H      3.000000    3.000000    3.737166    ( 0.0000,  0.0000,  0.0000)
   1 H      3.000000    3.000000    3.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    no     6.000000    0.000000    0.000000    28     0.2143
  2. axis:    no     0.000000    6.000000    0.000000    28     0.2143
  3. axis:    no     0.000000    0.000000    6.737166    32     0.2105

  Lengths:   6.000000   6.000000   6.737166
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2130

                     log10-error:    total        iterations:
           time      wfs    density  energy       fermi  poisson
iter:   1  08:36:59                  -7.333980    0      1      
iter:   2  08:37:00  +0.20  -0.43    -7.056331    0      1      
iter:   3  08:37:01  +0.49  -0.55    -6.763992    0      1      
iter:   4  08:37:01  -0.22  -0.96    -6.706601    0      1      
iter:   5  08:37:02  -1.00  -2.01    -6.707318    0      1      
iter:   6  08:37:03  -2.61  -2.15    -6.707330    0      1      
iter:   7  08:37:04  -3.47  -2.44    -6.707310    0      1      
iter:   8  08:37:04  -3.43  -2.75    -6.707306    0      1      
iter:   9  08:37:05  -4.70  -3.38    -6.707306    0      1      
iter:  10  08:37:06  -5.22  -3.75    -6.707306    0      1      
iter:  11  08:37:06  -5.83  -3.88    -6.707307    0      1      
iter:  12  08:37:07  -6.72  -4.24    -6.707307    0      1      
iter:  13  08:37:08  -7.59  -4.51    -6.707307    0      1      

Converged after 13 iterations.

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

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

Kinetic:         +7.060775
Potential:       -8.531247
External:        +0.000000
XC:              -5.182699
Entropy (-ST):   -0.000000
Local:           -0.054135
--------------------------
Free energy:     -6.707307
Extrapolated:    -6.707307

Fermi level: -6.86043

 Band  Eigenvalues  Occupancy
    0    -10.37562    2.00000
    1      1.24497    0.00000

Gap: 11.621 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     0.00000    0.00000    0.44504
  1 H     0.00000    0.00000   -0.44504


vdWTkatchenko09prl
vdW correction: -4.92852e-06
Energy:         -6.70731

Forces in eV/Ang:
  0 H     0.00000    0.00000    0.44504
  1 H     0.00000    0.00000   -0.44504
Timing:                              incl.     excl.
-----------------------------------------------------------
Forces:                              0.005     0.005   0.0% |
Hamiltonian:                         0.650     0.000   0.0% |
 Atomic:                             0.096     0.001   0.0% |
  XC Correction:                     0.095     0.095   0.9% |
 Calculate atomic Hamiltonians:      0.001     0.001   0.0% |
 Communicate:                        0.000     0.000   0.0% |
 Hartree integrate/restrict:         0.006     0.006   0.1% |
 Initialize Hamiltonian:             0.000     0.000   0.0% |
 Poisson:                            0.064     0.005   0.0% |
  Communicate from 1D:               0.009     0.009   0.1% |
  Communicate from 2D:               0.006     0.006   0.1% |
  Communicate to 1D:                 0.006     0.006   0.1% |
  Communicate to 2D:                 0.008     0.008   0.1% |
  FFT 1D:                            0.007     0.007   0.1% |
  FFT 2D:                            0.024     0.024   0.2% |
 XC 3D grid:                         0.482     0.482   4.4% |-|
 vbar:                               0.002     0.002   0.0% |
LCAO initialization:                 0.017     0.009   0.1% |
 LCAO eigensolver:                   0.001     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:                  0.000     0.000   0.0% |
 LCAO to grid:                       0.001     0.001   0.0% |
 Set positions (LCAO WFS):           0.007     0.001   0.0% |
  Basic WFS set positions:           0.002     0.002   0.0% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             0.002     0.002   0.0% |
  ST tci:                            0.001     0.001   0.0% |
  mktci:                             0.002     0.002   0.0% |
SCF-cycle:                           8.181     0.007   0.1% |
 Davidson:                           0.215     0.078   0.7% |
  Apply hamiltonian:                 0.015     0.015   0.1% |
  Subspace diag:                     0.032     0.001   0.0% |
   calc_h_matrix:                    0.026     0.007   0.1% |
    Apply hamiltonian:               0.019     0.019   0.2% |
   diagonalize:                      0.001     0.001   0.0% |
   rotate_psi:                       0.003     0.003   0.0% |
  calc. matrices:                    0.082     0.041   0.4% |
   Apply hamiltonian:                0.040     0.040   0.4% |
  diagonalize:                       0.004     0.004   0.0% |
  rotate_psi:                        0.005     0.005   0.0% |
 Density:                            0.403     0.000   0.0% |
  Atomic density matrices:           0.010     0.010   0.1% |
  Mix:                               0.092     0.092   0.8% |
  Multipole moments:                 0.002     0.002   0.0% |
  Pseudo density:                    0.300     0.002   0.0% |
   Symmetrize density:               0.297     0.297   2.7% ||
 Hamiltonian:                        7.554     0.001   0.0% |
  Atomic:                            1.135     0.007   0.1% |
   XC Correction:                    1.128     1.128  10.4% |---|
  Calculate atomic Hamiltonians:     0.005     0.005   0.0% |
  Communicate:                       0.000     0.000   0.0% |
  Hartree integrate/restrict:        0.062     0.062   0.6% |
  Poisson:                           0.691     0.049   0.5% |
   Communicate from 1D:              0.089     0.089   0.8% |
   Communicate from 2D:              0.072     0.072   0.7% |
   Communicate to 1D:                0.068     0.068   0.6% |
   Communicate to 2D:                0.088     0.088   0.8% |
   FFT 1D:                           0.087     0.087   0.8% |
   FFT 2D:                           0.239     0.239   2.2% ||
  XC 3D grid:                        5.648     5.648  51.9% |--------------------|
  vbar:                              0.011     0.011   0.1% |
 Orthonormalize:                     0.001     0.000   0.0% |
  calc_s_matrix:                     0.001     0.001   0.0% |
  inverse-cholesky:                  0.000     0.000   0.0% |
  projections:                       0.000     0.000   0.0% |
  rotate_psi_s:                      0.000     0.000   0.0% |
Set symmetry:                        0.005     0.005   0.0% |
Other:                               2.031     2.031  18.7% |------|
-----------------------------------------------------------
Total:                                        10.889 100.0%

Date: Tue May 12 08:37:08 2020
