
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node437.cluster
Date:   Thu Nov 17 10:04:59 2022
Arch:   x86_64
Pid:    1664
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 24
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [10 10 10]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

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

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -137235.840814

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 48

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

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

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

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

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

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

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

  (-1  0  1)  (-1  0  1)  (-1  0  0)  (-1  0  0)  (-1  0  0)  (-1  0  0)
  (-1  1  0)  (-1  0  0)  ( 0  0 -1)  ( 0 -1  0)  (-1  1  0)  (-1  0  1)
  (-1  0  0)  (-1  1  0)  ( 0 -1  0)  ( 0  0 -1)  (-1  0  1)  (-1  1  0)
Note: your k-points are not as symmetric as your crystal!

1000 k-points: 10 x 10 x 10 Monkhorst-Pack grid
110 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.05000000    0.05000000   -0.05000000          6/1000
   1:     0.05000000    0.05000000    0.05000000          2/1000
   2:     0.15000000   -0.05000000   -0.05000000          6/1000
   3:     0.15000000    0.05000000   -0.15000000         12/1000
   4:     0.15000000    0.05000000   -0.05000000         12/1000
   5:     0.15000000    0.05000000    0.05000000          6/1000
   6:     0.15000000    0.15000000   -0.15000000          6/1000
   7:     0.15000000    0.15000000   -0.05000000          6/1000
   8:     0.15000000    0.15000000    0.05000000          6/1000
   9:     0.15000000    0.15000000    0.15000000          2/1000
          ...
 109:     0.45000000    0.45000000    0.45000000          2/1000

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 259, 279
  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 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 14*14*14 grid
  Fine grid: 28*28*28 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 28*28*28 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 84.11 MiB
  Calculator: 1.95 MiB
    Density: 1.03 MiB
      Arrays: 0.54 MiB
      Localized functions: 0.28 MiB
      Mixer: 0.21 MiB
    Hamiltonian: 0.36 MiB
      Arrays: 0.36 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 0.56 MiB
      Arrays psit_nG: 0.20 MiB
      Eigensolver: 0.09 MiB
      Projections: 0.01 MiB
      Projectors: 0.13 MiB
      PW-descriptor: 0.12 MiB

Total number of cores used: 24
Parallelization over k-points: 24

Number of atoms: 1
Number of atomic orbitals: 12
Number of bands in calculation: 12
Number of valence electrons: 16
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                
                
                
       Pd       
                
                
                
                

Positions:
   0 Pd     0.000000    0.000000    0.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    0.000000    1.944900    1.944900    14     0.1604
  2. axis:    yes    1.944900    0.000000    1.944900    14     0.1604
  3. axis:    yes    1.944900    1.944900    0.000000    14     0.1604

  Lengths:   2.750504   2.750504   2.750504
  Angles:   60.000000  60.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1750

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:05:01    -4.050107
iter:   2 10:05:01    -3.856613  -1.95  -1.24
iter:   3 10:05:02    -3.316976  -0.77  -1.28
iter:   4 10:05:02    -3.348819  -2.48  -1.81
iter:   5 10:05:02    -3.213085  -2.25  -1.74
iter:   6 10:05:02    -3.180070  -2.58  -2.10
iter:   7 10:05:02    -3.179600  -3.84  -2.77
iter:   8 10:05:03    -3.179704c -4.83  -2.96
iter:   9 10:05:03    -3.179517c -4.03  -2.96
iter:  10 10:05:03    -3.179407c -5.10  -3.33
iter:  11 10:05:03    -3.179407c -6.49  -4.27c
iter:  12 10:05:03    -3.179406c -6.56  -4.20c
iter:  13 10:05:04    -3.179403c -7.37  -4.42c
iter:  14 10:05:04    -3.179403c -7.88c -4.62c

Converged after 14 iterations.

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

Energy contributions relative to reference atoms: (reference = -137235.840814)

Kinetic:         -0.039414
Potential:       -4.275750
External:        +0.000000
XC:              +1.248852
Entropy (-ST):   -0.064343
Local:           -0.080921
--------------------------
Free energy:     -3.211575
Extrapolated:    -3.179403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0     6      6.93088    2.00000
  0     7      8.25072    2.00000
  0     8      8.43900    1.99999
  0     9     27.46099    0.00000

  1     6      6.82693    2.00000
  1     7      8.38216    1.99999
  1     8      8.38216    1.99999
  1     9     27.23092    0.00000


Fermi level: 9.66083

No gap
Stress tensor:
    -0.063985    -0.000000     0.000000
    -0.000000    -0.063985    -0.000000
     0.000000    -0.000000    -0.063985
System changes: cell 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -137235.840814

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 48

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

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

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

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

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

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

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

  (-1  0  1)  (-1  0  1)  (-1  0  0)  (-1  0  0)  (-1  0  0)  (-1  0  0)
  (-1  1  0)  (-1  0  0)  ( 0  0 -1)  ( 0 -1  0)  (-1  1  0)  (-1  0  1)
  (-1  0  0)  (-1  1  0)  ( 0 -1  0)  ( 0  0 -1)  (-1  0  1)  (-1  1  0)
Note: your k-points are not as symmetric as your crystal!

1000 k-points: 10 x 10 x 10 Monkhorst-Pack grid
110 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.05000000    0.05000000   -0.05000000          6/1000
   1:     0.05000000    0.05000000    0.05000000          2/1000
   2:     0.15000000   -0.05000000   -0.05000000          6/1000
   3:     0.15000000    0.05000000   -0.15000000         12/1000
   4:     0.15000000    0.05000000   -0.05000000         12/1000
   5:     0.15000000    0.05000000    0.05000000          6/1000
   6:     0.15000000    0.15000000   -0.15000000          6/1000
   7:     0.15000000    0.15000000   -0.05000000          6/1000
   8:     0.15000000    0.15000000    0.05000000          6/1000
   9:     0.15000000    0.15000000    0.15000000          2/1000
          ...
 109:     0.45000000    0.45000000    0.45000000          2/1000

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 269, 292
  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 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 14*14*14 grid
  Fine grid: 28*28*28 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 28*28*28 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 96.11 MiB
  Calculator: 1.98 MiB
    Density: 1.04 MiB
      Arrays: 0.54 MiB
      Localized functions: 0.29 MiB
      Mixer: 0.21 MiB
    Hamiltonian: 0.36 MiB
      Arrays: 0.36 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 0.58 MiB
      Arrays psit_nG: 0.21 MiB
      Eigensolver: 0.10 MiB
      Projections: 0.01 MiB
      Projectors: 0.13 MiB
      PW-descriptor: 0.12 MiB

Total number of cores used: 24
Parallelization over k-points: 24

Number of atoms: 1
Number of atomic orbitals: 12
Number of bands in calculation: 12
Number of valence electrons: 16
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                
                
                
       Pd       
                
                
                
                

Positions:
   0 Pd     0.000000    0.000000    0.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    0.000000    1.971058    1.971058    14     0.1626
  2. axis:    yes    1.971058    0.000000    1.971058    14     0.1626
  3. axis:    yes    1.971058    1.971058    0.000000    14     0.1626

  Lengths:   2.787496   2.787496   2.787496
  Angles:   60.000000  60.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1774

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:05:05    -4.101569
iter:   2 10:05:06    -3.896534  -1.92  -1.23
iter:   3 10:05:06    -3.341128  -0.74  -1.28
iter:   4 10:05:06    -3.370694  -2.45  -1.82
iter:   5 10:05:06    -3.242182  -2.25  -1.75
iter:   6 10:05:06    -3.213033  -2.66  -2.10
iter:   7 10:05:07    -3.212399  -3.86  -2.72
iter:   8 10:05:07    -3.212414c -4.90  -2.93
iter:   9 10:05:07    -3.212150c -4.21  -2.98
iter:  10 10:05:07    -3.212136c -6.20  -3.77
iter:  11 10:05:07    -3.212135c -6.23  -4.26c
iter:  12 10:05:08    -3.212137c -6.03  -4.11c
iter:  13 10:05:08    -3.212133c -6.65  -4.13c
iter:  14 10:05:08    -3.212133c -8.50c -5.46c

Converged after 14 iterations.

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

Energy contributions relative to reference atoms: (reference = -137235.840814)

Kinetic:         -2.358853
Potential:       -2.375005
External:        +0.000000
XC:              +1.643505
Entropy (-ST):   -0.066822
Local:           -0.088369
--------------------------
Free energy:     -3.245543
Extrapolated:    -3.212133

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0     6      6.45409    2.00000
  0     7      7.69038    2.00000
  0     8      7.86410    1.99998
  0     9     26.71285    0.00000

  1     6      6.35584    2.00000
  1     7      7.80999    1.99999
  1     8      7.80999    1.99999
  1     9     26.51307    0.00000


Fermi level: 9.01473

No gap
Stress tensor:
    -0.016077    -0.000000    -0.000000
    -0.000000    -0.016077     0.000000
    -0.000000     0.000000    -0.016077
System changes: cell 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -137235.840814

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 48

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

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

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

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

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

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

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

  (-1  0  1)  (-1  0  1)  (-1  0  0)  (-1  0  0)  (-1  0  0)  (-1  0  0)
  (-1  1  0)  (-1  0  0)  ( 0  0 -1)  ( 0 -1  0)  (-1  1  0)  (-1  0  1)
  (-1  0  0)  (-1  1  0)  ( 0 -1  0)  ( 0  0 -1)  (-1  0  1)  (-1  1  0)
Note: your k-points are not as symmetric as your crystal!

1000 k-points: 10 x 10 x 10 Monkhorst-Pack grid
110 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.05000000    0.05000000   -0.05000000          6/1000
   1:     0.05000000    0.05000000    0.05000000          2/1000
   2:     0.15000000   -0.05000000   -0.05000000          6/1000
   3:     0.15000000    0.05000000   -0.15000000         12/1000
   4:     0.15000000    0.05000000   -0.05000000         12/1000
   5:     0.15000000    0.05000000    0.05000000          6/1000
   6:     0.15000000    0.15000000   -0.15000000          6/1000
   7:     0.15000000    0.15000000   -0.05000000          6/1000
   8:     0.15000000    0.15000000    0.05000000          6/1000
   9:     0.15000000    0.15000000    0.15000000          2/1000
          ...
 109:     0.45000000    0.45000000    0.45000000          2/1000

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 272, 295
  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 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 14*14*14 grid
  Fine grid: 28*28*28 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 28*28*28 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 96.88 MiB
  Calculator: 2.00 MiB
    Density: 1.05 MiB
      Arrays: 0.54 MiB
      Localized functions: 0.30 MiB
      Mixer: 0.21 MiB
    Hamiltonian: 0.36 MiB
      Arrays: 0.36 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 0.58 MiB
      Arrays psit_nG: 0.22 MiB
      Eigensolver: 0.10 MiB
      Projections: 0.01 MiB
      Projectors: 0.13 MiB
      PW-descriptor: 0.12 MiB

Total number of cores used: 24
Parallelization over k-points: 24

Number of atoms: 1
Number of atomic orbitals: 12
Number of bands in calculation: 12
Number of valence electrons: 16
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                
                
                
       Pd       
                
                
                
                

Positions:
   0 Pd     0.000000    0.000000    0.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    0.000000    1.980321    1.980321    14     0.1633
  2. axis:    yes    1.980321    0.000000    1.980321    14     0.1633
  3. axis:    yes    1.980321    1.980321    0.000000    14     0.1633

  Lengths:   2.800598   2.800598   2.800598
  Angles:   60.000000  60.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1782

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:05:10    -4.112191
iter:   2 10:05:10    -3.903215  -1.91  -1.23
iter:   3 10:05:10    -3.342119  -0.74  -1.27
iter:   4 10:05:10    -3.372061  -2.43  -1.83
iter:   5 10:05:10    -3.245578  -2.25  -1.76
iter:   6 10:05:11    -3.218029  -2.68  -2.11
iter:   7 10:05:11    -3.217368  -3.86  -2.72
iter:   8 10:05:11    -3.217343c -4.91  -2.94
iter:   9 10:05:11    -3.217133c -4.32  -3.02
iter:  10 10:05:11    -3.217126c -6.47  -3.90
iter:  11 10:05:12    -3.217126c -6.10  -4.23c
iter:  12 10:05:12    -3.217124c -6.24  -4.02c
iter:  13 10:05:12    -3.217123c -7.64c -4.47c

Converged after 13 iterations.

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

Energy contributions relative to reference atoms: (reference = -137235.840814)

Kinetic:         -3.124463
Potential:       -1.742212
External:        +0.000000
XC:              +1.773349
Entropy (-ST):   -0.067684
Local:           -0.089955
--------------------------
Free energy:     -3.250965
Extrapolated:    -3.217123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0     6      6.29036    2.00000
  0     7      7.49852    2.00000
  0     8      7.66865    1.99997
  0     9     26.45436    0.00000

  1     6      6.19508    2.00000
  1     7      7.61590    1.99998
  1     8      7.61590    1.99998
  1     9     26.26519    0.00000


Fermi level: 8.79485

No gap
Stress tensor:
    -0.001554    -0.000000     0.000000
    -0.000000    -0.001554    -0.000000
     0.000000    -0.000000    -0.001554
System changes: cell 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Reference energy: -137235.840814

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 48

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

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

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

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

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

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

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

  (-1  0  1)  (-1  0  1)  (-1  0  0)  (-1  0  0)  (-1  0  0)  (-1  0  0)
  (-1  1  0)  (-1  0  0)  ( 0  0 -1)  ( 0 -1  0)  (-1  1  0)  (-1  0  1)
  (-1  0  0)  (-1  1  0)  ( 0 -1  0)  ( 0  0 -1)  (-1  0  1)  (-1  1  0)
Note: your k-points are not as symmetric as your crystal!

1000 k-points: 10 x 10 x 10 Monkhorst-Pack grid
110 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.05000000    0.05000000   -0.05000000          6/1000
   1:     0.05000000    0.05000000    0.05000000          2/1000
   2:     0.15000000   -0.05000000   -0.05000000          6/1000
   3:     0.15000000    0.05000000   -0.15000000         12/1000
   4:     0.15000000    0.05000000   -0.05000000         12/1000
   5:     0.15000000    0.05000000    0.05000000          6/1000
   6:     0.15000000    0.15000000   -0.15000000          6/1000
   7:     0.15000000    0.15000000   -0.05000000          6/1000
   8:     0.15000000    0.15000000    0.05000000          6/1000
   9:     0.15000000    0.15000000    0.15000000          2/1000
          ...
 109:     0.45000000    0.45000000    0.45000000          2/1000

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 272, 295
  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 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 14*14*14 grid
  Fine grid: 28*28*28 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 28*28*28 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 98.68 MiB
  Calculator: 2.00 MiB
    Density: 1.05 MiB
      Arrays: 0.54 MiB
      Localized functions: 0.30 MiB
      Mixer: 0.21 MiB
    Hamiltonian: 0.36 MiB
      Arrays: 0.36 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.01 MiB
    Wavefunctions: 0.58 MiB
      Arrays psit_nG: 0.22 MiB
      Eigensolver: 0.10 MiB
      Projections: 0.01 MiB
      Projectors: 0.13 MiB
      PW-descriptor: 0.12 MiB

Total number of cores used: 24
Parallelization over k-points: 24

Number of atoms: 1
Number of atomic orbitals: 12
Number of bands in calculation: 12
Number of valence electrons: 16
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                
                
                
       Pd       
                
                
                
                

Positions:
   0 Pd     0.000000    0.000000    0.000000    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    0.000000    1.981329    1.981329    14     0.1634
  2. axis:    yes    1.981329    0.000000    1.981329    14     0.1634
  3. axis:    yes    1.981329    1.981329    0.000000    14     0.1634

  Lengths:   2.802022   2.802022   2.802022
  Angles:   60.000000  60.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1783

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:05:14    -4.113141
iter:   2 10:05:14    -3.903747  -1.91  -1.23
iter:   3 10:05:14    -3.342065  -0.74  -1.27
iter:   4 10:05:14    -3.371886  -2.43  -1.83
iter:   5 10:05:14    -3.245895  -2.25  -1.76
iter:   6 10:05:15    -3.218422  -2.68  -2.10
iter:   7 10:05:15    -3.217751  -3.86  -2.72
iter:   8 10:05:15    -3.217722c -4.91  -2.94
iter:   9 10:05:15    -3.217514c -4.33  -3.03
iter:  10 10:05:15    -3.217507c -6.48  -3.91
iter:  11 10:05:16    -3.217507c -6.08  -4.23c
iter:  12 10:05:16    -3.217505c -6.24  -4.01c
iter:  13 10:05:16    -3.217504c -7.70c -4.49c

Converged after 13 iterations.

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

Energy contributions relative to reference atoms: (reference = -137235.840814)

Kinetic:         -3.201837
Potential:       -1.678568
External:        +0.000000
XC:              +1.786981
Entropy (-ST):   -0.067774
Local:           -0.090193
--------------------------
Free energy:     -3.251391
Extrapolated:    -3.217504

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0     6      6.27284    2.00000
  0     7      7.47802    2.00000
  0     8      7.64767    1.99997
  0     9     26.42648    0.00000

  1     6      6.17780    2.00000
  1     7      7.59504    1.99998
  1     8      7.59504    1.99998
  1     9     26.23844    0.00000


Fermi level: 8.77122

No gap
Stress tensor:
    -0.000057    -0.000000    -0.000000
    -0.000000    -0.000057    -0.000000
    -0.000000    -0.000000    -0.000057
Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         0.370     0.002   0.0% |
 Atomic:                             0.295     0.295   1.7% ||
  XC Correction:                     0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:      0.003     0.003   0.0% |
 Communicate:                        0.001     0.001   0.0% |
 Initialize Hamiltonian:             0.000     0.000   0.0% |
 Poisson:                            0.001     0.001   0.0% |
 XC 3D grid:                         0.069     0.069   0.4% |
LCAO initialization:                 3.472     0.530   3.1% ||
 LCAO eigensolver:                   1.970     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:                   0.005     0.005   0.0% |
  Potential matrix:                  1.956     1.956  11.3% |----|
  Sum over cells:                    0.006     0.006   0.0% |
 LCAO to grid:                       0.379     0.379   2.2% ||
 Set positions (LCAO WFS):           0.593     0.089   0.5% |
  Basic WFS set positions:           0.014     0.014   0.1% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             0.101     0.101   0.6% |
  ST tci:                            0.259     0.259   1.5% ||
  mktci:                             0.130     0.130   0.8% |
PWDescriptor:                        0.083     0.083   0.5% |
SCF-cycle:                          10.074     1.442   8.3% |--|
 Davidson:                           2.839     0.686   4.0% |-|
  Apply H:                           0.305     0.266   1.5% ||
   HMM T:                            0.038     0.038   0.2% |
  Subspace diag:                     0.501     0.023   0.1% |
   calc_h_matrix:                    0.384     0.075   0.4% |
    Apply H:                         0.309     0.269   1.6% ||
     HMM T:                          0.040     0.040   0.2% |
   diagonalize:                      0.061     0.061   0.4% |
   rotate_psi:                       0.034     0.034   0.2% |
  calc. matrices:                    1.065     0.453   2.6% ||
   Apply H:                          0.612     0.535   3.1% ||
    HMM T:                           0.077     0.077   0.4% |
  diagonalize:                       0.233     0.233   1.3% ||
  rotate_psi:                        0.050     0.050   0.3% |
 Density:                            1.098     0.001   0.0% |
  Atomic density matrices:           0.087     0.087   0.5% |
  Mix:                               0.125     0.125   0.7% |
  Multipole moments:                 0.007     0.007   0.0% |
  Pseudo density:                    0.877     0.161   0.9% |
   Symmetrize density:               0.716     0.716   4.1% |-|
 Hamiltonian:                        4.682     0.023   0.1% |
  Atomic:                            3.706     3.706  21.4% |--------|
   XC Correction:                    0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:     0.044     0.044   0.3% |
  Communicate:                       0.007     0.007   0.0% |
  Poisson:                           0.011     0.011   0.1% |
  XC 3D grid:                        0.890     0.890   5.1% |-|
 Orthonormalize:                     0.013     0.002   0.0% |
  calc_s_matrix:                     0.004     0.004   0.0% |
  inverse-cholesky:                  0.003     0.003   0.0% |
  projections:                       0.004     0.004   0.0% |
  rotate_psi_s:                      0.001     0.001   0.0% |
Set symmetry:                        0.492     0.492   2.8% ||
Stress:                              0.622     0.000   0.0% |
 Stress tensor:                      0.621     0.621   3.6% ||
Other:                               2.240     2.240  12.9% |----|
-----------------------------------------------------------
Total:                                        17.353 100.0%

Memory usage: 98.88 MiB
Date: Thu Nov 17 10:05:16 2022
