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

User:   lacmarco@node437.cluster
Date:   Thu Nov 17 10:02:04 2022
Arch:   x86_64
Pid:    1237
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 ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -516612.958020

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): 302, 322
  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: 84.91 MiB
  Calculator: 1.98 MiB
    Density: 1.08 MiB
      Arrays: 0.54 MiB
      Localized functions: 0.32 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: 0.54 MiB
      Arrays psit_nG: 0.18 MiB
      Eigensolver: 0.08 MiB
      Projections: 0.01 MiB
      Projectors: 0.14 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: 9
Number of bands in calculation: 9
Number of valence electrons: 11
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                
                
                
       Au       
                
                
                
                

Positions:
   0 Au     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    2.039150    2.039150    14     0.1682
  2. axis:    yes    2.039150    0.000000    2.039150    14     0.1682
  3. axis:    yes    2.039150    2.039150    0.000000    14     0.1682

  Lengths:   2.883794   2.883794   2.883794
  Angles:   60.000000  60.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1835

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:02:06    -2.734130
iter:   2 10:02:06    -2.690284  -1.99  -1.33
iter:   3 10:02:06    -2.521580  -1.61  -1.36
iter:   4 10:02:06    -2.484705  -2.91  -1.87
iter:   5 10:02:07    -2.485649  -2.65  -2.02
iter:   6 10:02:07    -2.481985c -3.79  -2.36
iter:   7 10:02:07    -2.481853c -4.68  -2.99
iter:   8 10:02:07    -2.481873c -5.36  -3.08
iter:   9 10:02:07    -2.481862c -6.02  -3.67
iter:  10 10:02:08    -2.481862c -7.71c -4.32c

Converged after 10 iterations.

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

Energy contributions relative to reference atoms: (reference = -516612.958020)

Kinetic:         -3.158584
Potential:       +2.240041
External:        +0.000000
XC:              -1.670813
Entropy (-ST):   -0.008085
Local:           +0.111537
--------------------------
Free energy:     -2.485904
Extrapolated:    -2.481862

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0     3      5.54256    2.00000
  0     4      6.78942    2.00000
  0     5      6.96894    2.00000
  0     6     26.07744    0.00000

  1     3      5.44251    2.00000
  1     4      6.91197    2.00000
  1     5      6.91197    2.00000
  1     6     25.86056    0.00000


Fermi level: 10.15937

No gap
Stress tensor:
    -0.096947    -0.000000     0.000000
    -0.000000    -0.096947     0.000000
     0.000000     0.000000    -0.096947
System changes: cell 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -516612.958020

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): 324, 336
  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: 94.32 MiB
  Calculator: 2.02 MiB
    Density: 1.10 MiB
      Arrays: 0.54 MiB
      Localized functions: 0.35 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: 0.55 MiB
      Arrays psit_nG: 0.18 MiB
      Eigensolver: 0.08 MiB
      Projections: 0.01 MiB
      Projectors: 0.15 MiB
      PW-descriptor: 0.13 MiB

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

Number of atoms: 1
Number of atomic orbitals: 9
Number of bands in calculation: 9
Number of valence electrons: 11
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                
                
                
       Au       
                
                
                
                

Positions:
   0 Au     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    2.087042    2.087042    14     0.1721
  2. axis:    yes    2.087042   -0.000000    2.087042    14     0.1721
  3. axis:    yes    2.087042    2.087042   -0.000000    14     0.1721

  Lengths:   2.951523   2.951523   2.951523
  Angles:   60.000000  60.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1878

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:02:09    -2.800397
iter:   2 10:02:09    -2.754434  -2.11  -1.33
iter:   3 10:02:09    -2.592423  -1.60  -1.35
iter:   4 10:02:09    -2.556488  -2.98  -1.87
iter:   5 10:02:10    -2.557144  -2.62  -2.02
iter:   6 10:02:10    -2.553550c -3.79  -2.36
iter:   7 10:02:10    -2.553473c -5.24  -3.05
iter:   8 10:02:10    -2.553458c -5.17  -3.18
iter:   9 10:02:10    -2.553445c -6.08  -3.62
iter:  10 10:02:11    -2.553445c -7.59c -4.59c

Converged after 10 iterations.

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

Energy contributions relative to reference atoms: (reference = -516612.958020)

Kinetic:         -8.474237
Potential:       +6.764723
External:        +0.000000
XC:              -0.936794
Entropy (-ST):   -0.008522
Local:           +0.097124
--------------------------
Free energy:     -2.557707
Extrapolated:    -2.553445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0     3      4.73331    2.00000
  0     4      5.83596    2.00000
  0     5      5.99293    2.00000
  0     6     24.78558    0.00000

  1     3      4.64389    2.00000
  1     4      5.94238    2.00000
  1     5      5.94238    2.00000
  1     6     24.62213    0.00000


Fermi level: 8.98522

No gap
Stress tensor:
    -0.021276     0.000000    -0.000000
     0.000000    -0.021276     0.000000
    -0.000000     0.000000    -0.021276
System changes: cell 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -516612.958020

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): 328, 344
  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: 95.36 MiB
  Calculator: 2.04 MiB
    Density: 1.11 MiB
      Arrays: 0.54 MiB
      Localized functions: 0.36 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: 0.19 MiB
      Eigensolver: 0.09 MiB
      Projections: 0.01 MiB
      Projectors: 0.15 MiB
      PW-descriptor: 0.13 MiB

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

Number of atoms: 1
Number of atomic orbitals: 9
Number of bands in calculation: 9
Number of valence electrons: 11
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                
                
                
       Au       
                
                
                
                

Positions:
   0 Au     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    2.101777    2.101777    14     0.1734
  2. axis:    yes    2.101777   -0.000000    2.101777    14     0.1734
  3. axis:    yes    2.101777    2.101777   -0.000000    14     0.1734

  Lengths:   2.972362   2.972362   2.972362
  Angles:   60.000000  60.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1891

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:02:12    -2.802928
iter:   2 10:02:12    -2.756710  -2.13  -1.33
iter:   3 10:02:12    -2.597265  -1.60  -1.35
iter:   4 10:02:13    -2.562174  -3.00  -1.87
iter:   5 10:02:13    -2.562949  -2.60  -2.02
iter:   6 10:02:13    -2.559160c -3.77  -2.35
iter:   7 10:02:13    -2.559154c -5.81  -3.04
iter:   8 10:02:13    -2.559060c -4.86  -3.04
iter:   9 10:02:14    -2.559046c -6.31  -3.59
iter:  10 10:02:14    -2.559046c -7.82c -4.36c

Converged after 10 iterations.

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

Energy contributions relative to reference atoms: (reference = -516612.958020)

Kinetic:         -9.890867
Potential:       +7.979843
External:        +0.000000
XC:              -0.736517
Entropy (-ST):   -0.008696
Local:           +0.092843
--------------------------
Free energy:     -2.563394
Extrapolated:    -2.559046

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0     3      4.49749    2.00000
  0     4      5.55946    2.00000
  0     5      5.71008    2.00000
  0     6     24.40562    0.00000

  1     3      4.41112    2.00000
  1     4      5.66134    2.00000
  1     5      5.66134    2.00000
  1     6     24.25962    0.00000


Fermi level: 8.65069

No gap
Stress tensor:
    -0.003275    -0.000000    -0.000000
    -0.000000    -0.003275     0.000000
    -0.000000     0.000000    -0.003275
System changes: cell 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -516612.958020

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): 329, 347
  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: 97.42 MiB
  Calculator: 2.04 MiB
    Density: 1.11 MiB
      Arrays: 0.54 MiB
      Localized functions: 0.36 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: 0.57 MiB
      Arrays psit_nG: 0.19 MiB
      Eigensolver: 0.09 MiB
      Projections: 0.01 MiB
      Projectors: 0.15 MiB
      PW-descriptor: 0.13 MiB

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

Number of atoms: 1
Number of atomic orbitals: 9
Number of bands in calculation: 9
Number of valence electrons: 11
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                
                
                
       Au       
                
                
                
                

Positions:
   0 Au     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    2.104526    2.104526    14     0.1736
  2. axis:    yes    2.104526   -0.000000    2.104526    14     0.1736
  3. axis:    yes    2.104526    2.104526   -0.000000    14     0.1736

  Lengths:   2.976249   2.976249   2.976249
  Angles:   60.000000  60.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1894

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:02:15    -2.802560
iter:   2 10:02:15    -2.756314  -2.14  -1.33
iter:   3 10:02:15    -2.597300  -1.60  -1.35
iter:   4 10:02:16    -2.562466  -3.01  -1.87
iter:   5 10:02:16    -2.563262  -2.60  -2.02
iter:   6 10:02:16    -2.559438c -3.77  -2.35
iter:   7 10:02:16    -2.559446c -5.95  -3.04
iter:   8 10:02:16    -2.559337c -4.81  -3.02
iter:   9 10:02:17    -2.559322c -6.23  -3.57
iter:  10 10:02:17    -2.559322c -7.73c -4.43c

Converged after 10 iterations.

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

Energy contributions relative to reference atoms: (reference = -516612.958020)

Kinetic:        -10.085490
Potential:       +8.142592
External:        +0.000000
XC:              -0.703887
Entropy (-ST):   -0.008732
Local:           +0.091830
--------------------------
Free energy:     -2.563688
Extrapolated:    -2.559322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0     3      4.45474    2.00000
  0     4      5.50933    2.00000
  0     5      5.65880    2.00000
  0     6     24.33557    0.00000

  1     3      4.36890    2.00000
  1     4      5.61040    2.00000
  1     5      5.61040    2.00000
  1     6     24.19302    0.00000


Fermi level: 8.59001

No gap
Stress tensor:
    -0.000352    -0.000000    -0.000000
    -0.000000    -0.000352     0.000000
    -0.000000     0.000000    -0.000352
System changes: cell 

Initialize ...

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -516612.958020

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): 329, 347
  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: 100.51 MiB
  Calculator: 2.04 MiB
    Density: 1.11 MiB
      Arrays: 0.54 MiB
      Localized functions: 0.36 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: 0.57 MiB
      Arrays psit_nG: 0.19 MiB
      Eigensolver: 0.09 MiB
      Projections: 0.01 MiB
      Projectors: 0.15 MiB
      PW-descriptor: 0.13 MiB

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

Number of atoms: 1
Number of atomic orbitals: 9
Number of bands in calculation: 9
Number of valence electrons: 11
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                
                
                
       Au       
                
                
                
                

Positions:
   0 Au     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    2.104858    2.104858    14     0.1736
  2. axis:    yes    2.104858   -0.000000    2.104858    14     0.1736
  3. axis:    yes    2.104858    2.104858   -0.000000    14     0.1736

  Lengths:   2.976719   2.976719   2.976719
  Angles:   60.000000  60.000000  60.000000

Effective grid spacing dv^(1/3) = 0.1894

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:02:18    -2.802549
iter:   2 10:02:18    -2.756300  -2.14  -1.33
iter:   3 10:02:19    -2.597317  -1.60  -1.35
iter:   4 10:02:19    -2.562533  -3.01  -1.87
iter:   5 10:02:19    -2.563332  -2.60  -2.02
iter:   6 10:02:19    -2.559504c -3.77  -2.35
iter:   7 10:02:19    -2.559513c -5.97  -3.04
iter:   8 10:02:20    -2.559403c -4.80  -3.02
iter:   9 10:02:20    -2.559387c -6.22  -3.57
iter:  10 10:02:20    -2.559387c -7.72c -4.43c

Converged after 10 iterations.

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

Energy contributions relative to reference atoms: (reference = -516612.958020)

Kinetic:        -10.112307
Potential:       +8.165183
External:        +0.000000
XC:              -0.699798
Entropy (-ST):   -0.008737
Local:           +0.091904
--------------------------
Free energy:     -2.563755
Extrapolated:    -2.559387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0     3      4.44958    2.00000
  0     4      5.50328    2.00000
  0     5      5.65262    2.00000
  0     6     24.32713    0.00000

  1     3      4.36380    2.00000
  1     4      5.60426    2.00000
  1     5      5.60426    2.00000
  1     6     24.18493    0.00000


Fermi level: 8.58269

No gap
Stress tensor:
     0.000024    -0.000000     0.000000
    -0.000000     0.000024    -0.000000
     0.000000    -0.000000     0.000024
Timing:                              incl.     excl.
-----------------------------------------------------------
Hamiltonian:                         0.590     0.002   0.0% |
 Atomic:                             0.494     0.494   3.0% ||
  XC Correction:                     0.000     0.000   0.0% |
 Calculate atomic Hamiltonians:      0.004     0.004   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:                         0.087     0.087   0.5% |
LCAO initialization:                 2.123     0.444   2.7% ||
 LCAO eigensolver:                   0.989     0.001   0.0% |
  Calculate projections:             0.001     0.001   0.0% |
  DenseAtomicCorrection:             0.002     0.002   0.0% |
  Distribute overlap matrix:         0.001     0.001   0.0% |
  Orbital Layouts:                   0.005     0.005   0.0% |
  Potential matrix:                  0.972     0.972   5.9% |-|
  Sum over cells:                    0.007     0.007   0.0% |
 LCAO to grid:                       0.112     0.112   0.7% |
 Set positions (LCAO WFS):           0.578     0.081   0.5% |
  Basic WFS set positions:           0.018     0.018   0.1% |
  Basis functions set positions:     0.000     0.000   0.0% |
  P tci:                             0.095     0.095   0.6% |
  ST tci:                            0.230     0.230   1.4% ||
  mktci:                             0.154     0.154   0.9% |
PWDescriptor:                        0.041     0.041   0.3% |
SCF-cycle:                           9.544     0.981   6.0% |-|
 Davidson:                           2.250     0.570   3.5% ||
  Apply H:                           0.231     0.202   1.2% |
   HMM T:                            0.029     0.029   0.2% |
  Subspace diag:                     0.399     0.022   0.1% |
   calc_h_matrix:                    0.299     0.066   0.4% |
    Apply H:                         0.233     0.202   1.2% |
     HMM T:                          0.030     0.030   0.2% |
   diagonalize:                      0.048     0.048   0.3% |
   rotate_psi:                       0.030     0.030   0.2% |
  calc. matrices:                    0.861     0.402   2.5% ||
   Apply H:                          0.459     0.401   2.5% ||
    HMM T:                           0.058     0.058   0.4% |
  diagonalize:                       0.144     0.144   0.9% |
  rotate_psi:                        0.044     0.044   0.3% |
 Density:                            0.956     0.001   0.0% |
  Atomic density matrices:           0.078     0.078   0.5% |
  Mix:                               0.110     0.110   0.7% |
  Multipole moments:                 0.007     0.007   0.0% |
  Pseudo density:                    0.761     0.115   0.7% |
   Symmetrize density:               0.647     0.647   4.0% |-|
 Hamiltonian:                        5.342     0.021   0.1% |
  Atomic:                            4.471     4.471  27.3% |----------|
   XC Correction:                    0.000     0.000   0.0% |
  Calculate atomic Hamiltonians:     0.042     0.042   0.3% |
  Communicate:                       0.006     0.006   0.0% |
  Poisson:                           0.011     0.011   0.1% |
  XC 3D grid:                        0.790     0.790   4.8% |-|
 Orthonormalize:                     0.015     0.002   0.0% |
  calc_s_matrix:                     0.005     0.005   0.0% |
  inverse-cholesky:                  0.003     0.003   0.0% |
  projections:                       0.005     0.005   0.0% |
  rotate_psi_s:                      0.001     0.001   0.0% |
Set symmetry:                        0.648     0.648   4.0% |-|
Stress:                              0.838     0.000   0.0% |
 Stress tensor:                      0.838     0.838   5.1% |-|
Other:                               2.571     2.571  15.7% |-----|
-----------------------------------------------------------
Total:                                        16.356 100.0%

Memory usage: 100.68 MiB
Date: Thu Nov 17 10:02:20 2022
