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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 11:14:47 2023
Arch:   x86_64
Pid:    2382
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: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  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

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: -8661686.411014

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): 1

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

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  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: 40*40*140 grid
  Fine grid: 80*80*280 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 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.52 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdAu      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:18  -150.550056
iter:   2 11:18:11  -141.085585  -1.33  -1.21
iter:   3 11:19:03  -139.649524  -1.48  -1.27
iter:   4 11:19:56  -183.939662  -0.76  -1.29
iter:   5 11:20:49  -134.433905  -0.76  -1.23
iter:   6 11:21:43  -121.594115  -1.67  -1.71
iter:   7 11:22:35  -118.915427  -2.12  -1.82
iter:   8 11:23:28  -119.898292  -1.98  -1.86
iter:   9 11:24:21  -117.191173  -2.44  -1.85
iter:  10 11:25:14  -117.095227  -2.73  -2.02
iter:  11 11:26:07  -116.937098c -2.71  -2.08
iter:  12 11:27:00  -116.794375c -3.21  -2.22
iter:  13 11:27:53  -116.758193c -3.07  -2.34
iter:  14 11:28:47  -116.789265c -3.68  -2.47
iter:  15 11:29:40  -116.701157c -3.54  -2.52
iter:  16 11:30:34  -116.653997c -3.61  -2.66
iter:  17 11:31:27  -116.651193c -3.88  -2.98
iter:  18 11:32:21  -116.645148c -4.47  -3.02
iter:  19 11:33:14  -116.643247c -4.66  -3.07
iter:  20 11:34:03  -116.644183c -4.91  -3.17
iter:  21 11:34:56  -116.651338c -5.14  -3.20
iter:  22 11:35:49  -116.642173c -4.90  -3.06
iter:  23 11:36:42  -116.642071c -5.41  -3.44
iter:  24 11:37:37  -116.642390c -5.37  -3.69
iter:  25 11:38:33  -116.642223c -6.48  -3.97
iter:  26 11:39:28  -116.642364c -6.41  -4.02c
iter:  27 11:40:22  -116.642687c -6.30  -4.07c
iter:  28 11:41:16  -116.642379c -6.40  -3.77
iter:  29 11:42:11  -116.642353c -7.09  -4.28c
iter:  30 11:43:06  -116.642360c -7.20  -4.49c
iter:  31 11:44:01  -116.642347c -7.46c -4.56c

Converged after 31 iterations.

Dipole moment: (-3.984859, 0.238105, 0.198184) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -175.878205
Potential:       +5.485644
External:        +0.000000
XC:             +57.988511
Entropy (-ST):   -2.253826
Local:           -3.111385
--------------------------
Free energy:   -117.769260
Extrapolated:  -116.642347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28033    1.43566
  0   307     -0.22533    1.18956
  0   308     -0.17675    0.94899
  0   309     -0.16591    0.89515

  1   306     -0.23995    1.25894
  1   307     -0.21895    1.15859
  1   308     -0.21317    1.13031
  1   309     -0.17091    0.91994


Fermi level: -0.18696

No gap

Forces in eV/Ang:
  0 Pd    0.11971    0.12917   -0.05634
  1 Pd   -0.10518   -0.09748    0.21158
  2 Pd    0.11035    0.21037   -0.20985
  3 Pd    0.11158    0.11811   -0.33089
  4 Au    0.36788    0.54497    0.17596
  5 Pd    0.00522    0.15766   -0.13975
  6 Pd   -0.16737   -0.05719    0.19980
  7 Pd    0.12762    0.11611    0.44582
  8 Pd    0.03668    0.13180   -0.05840
  9 Pd   -0.00380   -0.08900    0.20269
 10 Pd   -0.00725   -0.13107    0.12312
 11 Pd    0.03499    0.08209    0.06810
 12 Au    0.33595   -0.32302   -0.51443
 13 Pd   -0.05090   -0.10529   -0.02133
 14 Pd    0.02245   -0.38399   -0.14015
 15 Pd    0.26671   -0.17268   -0.14743
 16 Au   -0.03850    0.04295    0.48661
 17 Au    0.15684   -0.15815    0.02251
 18 Pd   -0.08178   -0.11968    0.34167
 19 Pd    0.11709    0.07769    0.34938
 20 Pd    0.00156    0.00095   -1.11744
 21 Pd   -0.12766   -0.00951    0.06218
 22 Pd    0.09136    0.03844    0.05231
 23 Pd   -0.09981    0.06200   -0.06923
 24 Au   -0.16949    0.34190   -0.67614
 25 Au   -0.35490    0.17728    0.18996
 26 Pd    0.00111    0.42954    0.15851
 27 Pd    0.15850   -0.04180    0.17528
 28 Pd   -0.11782    0.22688    0.47295
 29 Pd   -0.03716   -0.01155   -0.18556
 30 Pd    0.00501    0.04811   -0.22456
 31 Au    0.01419    0.01225   -0.28956
 32 Pd   -0.04545   -0.04772   -0.09470
 33 Pd   -0.22166   -0.05764   -0.22356
 34 Pd    0.04591   -0.23398   -0.08387
 35 Pd   -0.02092   -0.12911   -0.13698
 36 Au   -0.36026   -0.55489    0.20073
 37 Pd    0.05141    0.06139    0.33485
 38 Pd   -0.10989   -0.24911    0.32971
 39 Pd    0.08798    0.00181    0.21397
 40 Pd   -0.13867   -0.03880   -0.07336

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd     Pd |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |     Au        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      Au        |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd     Pd  |  
 |    |     Au            |  
 |    Pd Au     PdAu   Pd |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd                |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.000181    0.012917    9.994366    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983138    1.995699   10.021158    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999244    2.026484   11.984463    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004814    0.011811   11.972358    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.024997    0.054497   14.028491    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994178    2.021214   13.996920    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971472    1.999729   16.036323    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006418    0.011611   16.060924    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991877    0.013180   18.015950    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993276    1.996548   18.042058    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987484    3.997787   10.012312    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.997156    6.024551   10.006810    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.021804    5.984040   11.954005    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988567    4.000366   12.003315    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990454    3.972496   13.996880    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.020328    5.999074   13.996152    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.984359    6.020637   16.065003    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.009341    3.995079   16.018594    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.980031    3.998927   18.055956    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005365    6.024111   18.056728    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993813    4.010990   19.915493    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986338   -0.000951   10.006218    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991898    2.009291   10.005231    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989123    2.011648   11.998524    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.965813    0.034190   11.937833    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.963614    0.017728   14.029890    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982873    2.048402   14.026745    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014954    2.001267   16.033870    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970980    0.022688   16.063637    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.995388   -0.001155   18.003233    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983263    2.010258   17.999333    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.000523    4.012120    9.971044    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.978217    6.011570    9.990530    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.976938    6.010578   11.983092    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.987353    3.987497   11.997060    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997012    3.997984   13.997197    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.946735    5.960853   14.030968    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004245    6.022481   16.049827    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971773    3.985983   16.049313    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.007902    4.011075   18.043187    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.968894    6.012463   18.014453    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:45:28  -129.827847  -1.17
iter:   2 11:46:25  -187.193221  -0.91  -1.68
iter:   3 11:47:22  -123.843967  -1.45  -1.29
iter:   4 11:48:20  -118.771324  -1.97  -1.85
iter:   5 11:49:18  -117.995484  -2.53  -2.13
iter:   6 11:50:16  -117.441705  -3.26  -2.18
iter:   7 11:51:14  -117.087496  -2.60  -2.39
iter:   8 11:52:11  -117.022391  -3.74  -2.60
iter:   9 11:53:09  -116.984029c -3.45  -2.68
iter:  10 11:54:07  -116.978023c -3.97  -2.84
iter:  11 11:55:04  -117.109373c -4.07  -2.92
iter:  12 11:56:00  -116.972837c -4.23  -2.56
iter:  13 11:56:58  -116.969355c -4.58  -3.03
iter:  14 11:57:55  -116.968404c -4.58  -3.12
iter:  15 11:58:53  -116.968906c -4.91  -3.29
iter:  16 11:59:50  -116.967830c -5.08  -3.40
iter:  17 12:00:48  -116.967920c -5.19  -3.61
iter:  18 12:01:45  -116.968507c -5.34  -3.59
iter:  19 12:02:42  -116.966758c -5.84  -3.54
iter:  20 12:03:39  -116.967155c -6.13  -3.95
iter:  21 12:04:37  -116.966572c -5.97  -3.87
iter:  22 12:05:34  -116.966561c -6.46  -4.19c
iter:  23 12:06:32  -116.966583c -6.77  -4.25c
iter:  24 12:07:30  -116.966618c -6.88  -4.33c
iter:  25 12:08:28  -116.966778c -6.79  -4.20c
iter:  26 12:09:25  -116.966677c -7.32  -4.35c
iter:  27 12:10:24  -116.966763c -7.16  -4.63c
iter:  28 12:11:21  -116.966714c -7.36  -4.58c
iter:  29 12:12:18  -116.966687c -7.59c -4.73c

Converged after 29 iterations.

Dipole moment: (-5.403151, -7.773698, 0.187548) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -182.404902
Potential:      +11.196755
External:        +0.000000
XC:             +58.474265
Entropy (-ST):   -2.270843
Local:           -3.097383
--------------------------
Free energy:   -118.102108
Extrapolated:  -116.966687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27575    1.39912
  0   307     -0.22079    1.14673
  0   308     -0.18076    0.94771
  0   309     -0.17636    0.92580

  1   306     -0.23964    1.23746
  1   307     -0.22655    1.17480
  1   308     -0.21166    1.10182
  1   309     -0.18043    0.94606


Fermi level: -0.19123

No gap

Forces in eV/Ang:
  0 Pd    0.08691    0.07239   -0.10904
  1 Pd   -0.01862    0.00232    0.00278
  2 Pd    0.00255   -0.03885   -0.05933
  3 Pd   -0.02943    0.01816   -0.03952
  4 Au   -0.14090   -0.19782   -0.10913
  5 Pd    0.07086    0.11428    0.00260
  6 Pd    0.03563    0.08181    0.16779
  7 Pd   -0.00211    0.02451    0.21717
  8 Pd    0.02888    0.10803    0.11011
  9 Pd    0.00978   -0.11678    0.08492
 10 Pd   -0.00039   -0.14224   -0.11954
 11 Pd    0.09527    0.00937   -0.14558
 12 Au   -0.16938    0.18782    0.19355
 13 Pd    0.11996   -0.08001   -0.09500
 14 Pd    0.03190    0.04010    0.08619
 15 Pd   -0.06878   -0.04536    0.04370
 16 Au    0.03711   -0.03547   -0.05438
 17 Au   -0.01531   -0.00535    0.11252
 18 Pd   -0.12109   -0.07210    0.11624
 19 Pd    0.05859    0.10834    0.13777
 20 Pd    0.01497   -0.01725   -0.56424
 21 Pd   -0.13761    0.01189   -0.13409
 22 Pd    0.02450    0.14186   -0.16612
 23 Pd   -0.02763    0.07582   -0.04641
 24 Au    0.10125   -0.14219    0.25162
 25 Au    0.12186    0.00341   -0.01205
 26 Pd   -0.05261   -0.02986   -0.00467
 27 Pd   -0.02244    0.04158    0.08938
 28 Pd    0.00637   -0.03440   -0.05937
 29 Pd   -0.02769    0.01902    0.07338
 30 Pd   -0.00826    0.04770    0.08233
 31 Au   -0.01354   -0.03282   -0.21547
 32 Pd   -0.03512   -0.06743   -0.06248
 33 Pd    0.04962    0.00107   -0.05846
 34 Pd   -0.05337   -0.01106   -0.10278
 35 Pd   -0.07885   -0.10746   -0.03760
 36 Au    0.15095    0.17774   -0.08656
 37 Pd   -0.04466   -0.01600    0.13365
 38 Pd   -0.00308   -0.02629    0.21438
 39 Pd    0.13115   -0.02240    0.10871
 40 Pd   -0.09817   -0.04672    0.08224

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |     Au        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |     Au        Pd  |  
 |    Pd Au     PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    |  Pd       Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.011995    0.023432    9.981694    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.978786    1.993709   10.026293    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002037    2.027246   11.973464    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004298    0.016412   11.960655    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.018714    0.046329   14.021129    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.001695    2.036754   13.993991    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971358    2.006959   16.058414    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009120    0.016828   16.093804    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995731    0.027476   18.026106    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994210    1.982320   18.055564    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987277    3.979938   10.002654    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007902    6.027409    9.993173    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.011817    5.996249   11.962427    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999923    3.989602   11.992909    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.994298    3.967888   14.002667    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.019256    5.990385   13.997337    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.987351    6.017918   16.070470    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.011334    3.990899   16.030855    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.965518    3.988660   18.075915    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014162    6.037199   18.079110    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995411    4.009212   19.831004    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.969050    0.000072    9.993645    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996548    2.024980    9.989089    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.983953    2.020982   11.992095    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.972501    0.027178   11.948614    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.968206    0.022144   14.032982    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.977407    2.055122   14.029888    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016241    2.004650   16.047214    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968947    0.024292   16.068272    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.991646    0.000567   18.006644    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982515    2.016339   18.002784    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999434    4.008974    9.941920    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973510    6.003439    9.981839    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.977041    6.009369   11.971869    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982834    3.980984   11.984411    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.988302    3.983810   13.990135    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.954242    5.966699   14.026529    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000761    6.022216   16.071447    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968934    3.977534   16.079241    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023607    4.008779   18.059435    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.955471    6.006697   18.021358    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:13:45  -123.655066  -1.79
iter:   2 12:14:42  -173.671059  -1.12  -1.81
iter:   3 12:15:40  -122.214722  -1.68  -1.36
iter:   4 12:16:37  -117.661513  -2.20  -1.98
iter:   5 12:17:34  -117.242330  -2.99  -2.44
iter:   6 12:18:30  -117.211892  -3.61  -2.61
iter:   7 12:19:26  -117.115340c -3.42  -2.62
iter:   8 12:20:22  -117.079549c -4.36  -2.73
iter:   9 12:21:19  -117.062538c -4.18  -2.89
iter:  10 12:22:16  -117.057671c -4.25  -3.04
iter:  11 12:23:13  -117.055077c -4.98  -3.18
iter:  12 12:24:18  -117.055463c -4.77  -3.28
iter:  13 12:25:33  -117.054152c -5.44  -3.25
iter:  14 12:26:31  -117.053508c -5.13  -3.37
iter:  15 12:27:30  -117.052320c -5.37  -3.43
iter:  16 12:28:30  -117.052505c -5.66  -3.59
iter:  17 12:29:30  -117.051962c -5.57  -3.66
iter:  18 12:30:29  -117.051907c -5.93  -3.94
iter:  19 12:31:28  -117.051698c -6.03  -4.07c
iter:  20 12:32:25  -117.051527c -6.40  -3.78
iter:  21 12:33:24  -117.051525c -7.00  -4.39c
iter:  22 12:34:26  -117.051474c -6.95  -4.34c
iter:  23 12:35:30  -117.051561c -7.23  -4.43c
iter:  24 12:36:28  -117.051612c -7.39  -4.64c
iter:  25 12:37:26  -117.051669c -7.63c -4.75c

Converged after 25 iterations.

Dipole moment: (-5.651752, -9.049876, 0.175752) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -186.102185
Potential:      +14.216380
External:        +0.000000
XC:             +59.078797
Entropy (-ST):   -2.267060
Local:           -3.111130
--------------------------
Free energy:   -118.185199
Extrapolated:  -117.051669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28036    1.39434
  0   307     -0.22200    1.12450
  0   308     -0.18870    0.95863
  0   309     -0.18433    0.93689

  1   306     -0.24218    1.22228
  1   307     -0.22787    1.15326
  1   308     -0.21032    1.06666
  1   309     -0.18821    0.95623


Fermi level: -0.19697

No gap

Forces in eV/Ang:
  0 Pd   -0.00229    0.00747   -0.07600
  1 Pd    0.02495    0.03155   -0.09500
  2 Pd   -0.05066   -0.04812    0.04959
  3 Pd   -0.00423   -0.03546    0.08622
  4 Au    0.02099   -0.00733    0.06044
  5 Pd   -0.04281   -0.08707    0.06180
  6 Pd    0.05107   -0.01433   -0.01270
  7 Pd   -0.05305    0.00705   -0.04170
  8 Pd   -0.04611    0.01591    0.10263
  9 Pd    0.03097   -0.12608    0.00874
 10 Pd    0.03580    0.01300   -0.05514
 11 Pd   -0.01748   -0.04047   -0.06377
 12 Au   -0.00824   -0.01101   -0.01764
 13 Pd   -0.01122    0.09246   -0.11562
 14 Pd   -0.02463    0.04913    0.04701
 15 Pd   -0.01057    0.02130    0.04309
 16 Au    0.02536   -0.01950    0.02916
 17 Au   -0.01737    0.04415    0.17789
 18 Pd   -0.15573    0.01399   -0.01590
 19 Pd   -0.01571    0.14896   -0.01627
 20 Pd    0.02383   -0.03409   -0.08641
 21 Pd    0.00727    0.04307   -0.06102
 22 Pd   -0.02318   -0.01228   -0.08340
 23 Pd    0.08150   -0.05155   -0.09442
 24 Au   -0.02633    0.01191   -0.00438
 25 Au    0.00115   -0.04138    0.00484
 26 Pd    0.01791   -0.03518    0.00169
 27 Pd   -0.04407    0.01204    0.04234
 28 Pd    0.04897   -0.05203   -0.04426
 29 Pd    0.05222    0.03752    0.13901
 30 Pd   -0.02735   -0.04828    0.16298
 31 Au   -0.02461   -0.02598   -0.17581
 32 Pd    0.00275   -0.01503   -0.03369
 33 Pd    0.04167   -0.00460   -0.00776
 34 Pd   -0.02471    0.04206   -0.03208
 35 Pd    0.05844    0.07706    0.04781
 36 Au   -0.00786   -0.01099    0.04248
 37 Pd   -0.01255   -0.03702   -0.04483
 38 Pd   -0.00170    0.09765   -0.01556
 39 Pd    0.13998   -0.03256    0.01442
 40 Pd   -0.00504    0.02330    0.08746

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |     Au        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |     Au        Pd  |  
 |    Pd Au     PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    |  Pd       Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.015632    0.027825    9.969238    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979927    1.996310   10.017901    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997569    2.022848   11.975044    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004093    0.014209   11.965694    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.020633    0.045180   14.026448    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.999089    2.032083   13.999562    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976438    2.007238   16.064178    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004422    0.019580   16.100378    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991806    0.033930   18.040392    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997952    1.963653   18.061249    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991217    3.975703    9.994100    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009200    6.023999    9.982281    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.009248    5.997349   11.960955    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001779    3.996469   11.976788    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992733    3.970622   14.009114    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018762    5.989596   14.001974    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.990932    6.015094   16.077181    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.010553    3.994050   16.054526    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.943459    3.986790   18.081234    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015401    6.058065   18.085122    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998563    4.004862   19.792438    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.964347    0.005180    9.983350    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.995641    2.028316    9.975200    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991237    2.018138   11.979337    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.970849    0.027764   11.948712    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.968334    0.019445   14.035145    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.977833    2.054744   14.031592    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012257    2.006833   16.056528    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973418    0.019763   16.066429    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996290    0.005245   18.022576    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.979239    2.012862   18.021278    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.996401    4.005181    9.912560    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.972276    5.999198    9.975158    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.980922    6.008282   11.966881    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978910    3.982935   11.976798    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992259    3.987860   13.992939    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.954185    5.965072   14.030771    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998528    6.018206   16.073969    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967501    3.985116   16.087459    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.044265    4.004453   18.066601    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.950467    6.007491   18.032933    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:38:54  -119.366893  -2.21
iter:   2 12:39:51  -143.271775  -1.58  -2.04
iter:   3 12:40:49  -119.266227  -2.11  -1.55
iter:   4 12:41:47  -117.221410  -2.61  -2.15
iter:   5 12:42:44  -117.127598  -3.43  -2.67
iter:   6 12:43:42  -117.162750c -3.94  -2.83
iter:   7 12:44:40  -117.096069c -4.45  -2.76
iter:   8 12:45:37  -117.095203c -4.46  -3.16
iter:   9 12:46:35  -117.090706c -4.75  -3.19
iter:  10 12:47:33  -117.089157c -5.19  -3.37
iter:  11 12:48:31  -117.088798c -5.63  -3.51
iter:  12 12:49:29  -117.088679c -5.30  -3.62
iter:  13 12:50:28  -117.089334c -5.70  -3.67
iter:  14 12:51:27  -117.088452c -6.23  -3.82
iter:  15 12:52:25  -117.088231c -6.07  -3.89
iter:  16 12:53:21  -117.088182c -6.24  -4.14c
iter:  17 12:54:19  -117.088156c -6.75  -4.37c
iter:  18 12:55:17  -117.088152c -7.09  -4.47c
iter:  19 12:56:07  -117.088193c -7.24  -4.59c
iter:  20 12:57:04  -117.088113c -7.32  -4.62c
iter:  21 12:58:03  -117.088168c -7.74c -4.58c

Converged after 21 iterations.

Dipole moment: (-5.540729, -9.653211, 0.167885) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -190.264973
Potential:      +17.660422
External:        +0.000000
XC:             +59.766316
Entropy (-ST):   -2.262909
Local:           -3.118479
--------------------------
Free energy:   -118.219623
Extrapolated:  -117.088168

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29009    1.40904
  0   307     -0.22663    1.11663
  0   308     -0.19659    0.96698
  0   309     -0.19233    0.94568

  1   306     -0.24929    1.22646
  1   307     -0.23093    1.13774
  1   308     -0.21211    1.04451
  1   309     -0.19397    0.95387


Fermi level: -0.20320

No gap

Forces in eV/Ang:
  0 Pd   -0.01525   -0.01224   -0.01415
  1 Pd    0.00600    0.00134   -0.05115
  2 Pd   -0.01540   -0.00109    0.02452
  3 Pd    0.00101   -0.02522    0.02341
  4 Au   -0.00322   -0.01887    0.03686
  5 Pd    0.01082    0.02233    0.01875
  6 Pd   -0.01929   -0.00374   -0.00481
  7 Pd   -0.00006   -0.02188   -0.06418
  8 Pd   -0.06962   -0.01574    0.06094
  9 Pd    0.01337   -0.07267    0.00039
 10 Pd    0.01108    0.02464   -0.02093
 11 Pd   -0.02577   -0.00170   -0.02504
 12 Au    0.00518   -0.01267   -0.04638
 13 Pd    0.00089    0.02366   -0.01479
 14 Pd    0.01654    0.01934    0.00855
 15 Pd   -0.00267   -0.01482    0.02313
 16 Au   -0.00362    0.01981    0.05199
 17 Au   -0.00397    0.01300    0.10353
 18 Pd   -0.09420    0.01554   -0.01866
 19 Pd   -0.01225    0.09967   -0.02477
 20 Pd    0.00931   -0.01805    0.04100
 21 Pd    0.01864    0.01033   -0.02514
 22 Pd   -0.00130   -0.03424   -0.04473
 23 Pd    0.01195    0.00172   -0.02703
 24 Au   -0.00547   -0.00272   -0.06100
 25 Au   -0.00374   -0.00723    0.01225
 26 Pd    0.00142   -0.01143    0.01840
 27 Pd    0.01319   -0.01941   -0.00787
 28 Pd    0.01292   -0.01066    0.01356
 29 Pd    0.07069    0.00803    0.06687
 30 Pd   -0.01005   -0.06990    0.07734
 31 Au   -0.00464   -0.00368   -0.09891
 32 Pd    0.00762    0.00803   -0.01441
 33 Pd    0.01419   -0.00967   -0.03081
 34 Pd   -0.00876    0.02228   -0.02727
 35 Pd   -0.02230    0.00622    0.02890
 36 Au    0.00685    0.00342    0.01058
 37 Pd   -0.00798    0.02285   -0.01304
 38 Pd    0.01004    0.01058   -0.05496
 39 Pd    0.07896   -0.01086   -0.00043
 40 Pd    0.01456    0.06513    0.05744

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |     Au        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |     Au        Pd  |  
 |    Pd Au     PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    |  Pd       Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.016462    0.029114    9.961063    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980388    1.996892   10.008368    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994374    2.021581   11.977322    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004119    0.010452   11.968646    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.019599    0.040473   14.032498    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.001422    2.037134   14.003576    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974811    2.008042   16.069171    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003570    0.017897   16.098249    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980382    0.035956   18.056009    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001319    1.944140   18.065470    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.994071    3.975076    9.986569    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007478    6.023281    9.972684    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.007557    5.997841   11.954646    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004527    4.000206   11.967871    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.995601    3.973553   14.013365    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018051    5.985402   14.007161    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.991938    6.016916   16.088433    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.010094    3.996220   16.079991    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.919512    3.986801   18.083546    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015457    6.082268   18.087115    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.001240    4.000424   19.772060    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.962740    0.008477    9.974105    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996042    2.026753    9.961162    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.994271    2.019307   11.970180    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.970697    0.026285   11.940949    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.968554    0.018363   14.038309    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.977179    2.054140   14.035598    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013453    2.005011   16.060460    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.976360    0.017104   16.068977    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.008112    0.008182   18.038347    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.976566    2.001933   18.039445    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.994593    4.002926    9.883038    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.972252    5.997741    9.969336    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.984265    6.006207   11.958471    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.975569    3.985783   11.967951    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.988283    3.987396   13.996997    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.956557    5.966107   14.032897    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995992    6.020617   16.076662    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968132    3.987390   16.086699    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.065618    4.001064   18.071625    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.948833    6.016949   18.046613    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:59:32  -118.714970  -2.29
iter:   2 13:00:31  -134.404825  -1.78  -2.11
iter:   3 13:01:29  -118.177119  -2.22  -1.66
iter:   4 13:02:26  -117.169360  -2.81  -2.27
iter:   5 13:03:23  -117.160086  -3.57  -2.79
iter:   6 13:04:18  -117.140968c -4.22  -2.76
iter:   7 13:05:14  -117.115106c -4.74  -2.91
iter:   8 13:06:11  -117.109529c -4.43  -3.16
iter:   9 13:07:06  -117.107566c -5.00  -3.39
iter:  10 13:08:03  -117.107080c -5.49  -3.49
iter:  11 13:09:01  -117.107001c -5.36  -3.60
iter:  12 13:09:56  -117.106847c -5.80  -3.84
iter:  13 13:10:53  -117.107149c -6.05  -3.79
iter:  14 13:11:50  -117.106628c -6.37  -3.97
iter:  15 13:12:47  -117.106764c -6.22  -3.91
iter:  16 13:13:44  -117.106668c -6.59  -4.08c
iter:  17 13:14:38  -117.106661c -6.76  -4.24c
iter:  18 13:15:36  -117.106591c -6.79  -4.30c
iter:  19 13:16:32  -117.106486c -6.92  -4.43c
iter:  20 13:17:29  -117.106610c -7.60c -4.55c

Converged after 20 iterations.

Dipole moment: (-5.255509, -9.383369, 0.160530) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -194.328579
Potential:      +21.018549
External:        +0.000000
XC:             +60.471431
Entropy (-ST):   -2.259589
Local:           -3.138216
--------------------------
Free energy:   -118.236404
Extrapolated:  -117.106610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30176    1.42727
  0   307     -0.23355    1.11501
  0   308     -0.20627    0.97910
  0   309     -0.20086    0.95209

  1   306     -0.25749    1.23098
  1   307     -0.23669    1.13048
  1   308     -0.21504    1.02295
  1   309     -0.20067    0.95114


Fermi level: -0.21045

No gap

Forces in eV/Ang:
  0 Pd   -0.00831   -0.00983    0.01697
  1 Pd   -0.01023   -0.01467    0.00131
  2 Pd    0.00911    0.01227    0.00425
  3 Pd    0.00450    0.00430   -0.00397
  4 Au    0.00669    0.01745   -0.00806
  5 Pd   -0.00973    0.00874    0.00736
  6 Pd   -0.01393   -0.01631    0.00505
  7 Pd    0.00910    0.00787   -0.02789
  8 Pd   -0.03538   -0.01409    0.02254
  9 Pd   -0.00239   -0.00828   -0.00407
 10 Pd   -0.00169    0.01279    0.00604
 11 Pd   -0.01567    0.01306    0.00182
 12 Au    0.02175   -0.01991   -0.01912
 13 Pd   -0.00047   -0.00579    0.01028
 14 Pd    0.01388    0.00876   -0.00758
 15 Pd    0.00200   -0.01825   -0.00196
 16 Au   -0.02267    0.01189    0.03415
 17 Au    0.00212   -0.01080    0.06384
 18 Pd    0.00390    0.00604    0.01858
 19 Pd    0.00106   -0.00074    0.02313
 20 Pd   -0.00863    0.01053    0.02755
 21 Pd    0.01256   -0.00525    0.00459
 22 Pd    0.00905   -0.02620    0.00098
 23 Pd   -0.00812    0.00612    0.00545
 24 Au   -0.01102    0.01631   -0.02909
 25 Au    0.00656    0.00064   -0.03456
 26 Pd    0.00363   -0.00373   -0.02126
 27 Pd    0.01820   -0.01625    0.00367
 28 Pd   -0.01242    0.00922    0.02051
 29 Pd    0.03430   -0.00303    0.01181
 30 Pd   -0.00212   -0.03545    0.01130
 31 Au    0.00167    0.00318   -0.02418
 32 Pd    0.00594    0.01215   -0.02083
 33 Pd   -0.01090   -0.00802   -0.00688
 34 Pd   -0.00122   -0.00728    0.00322
 35 Pd   -0.00204    0.01604    0.01785
 36 Au   -0.01528   -0.01306   -0.01467
 37 Pd    0.02533    0.01401    0.01336
 38 Pd   -0.00492   -0.00725   -0.03290
 39 Pd   -0.00057    0.00701   -0.00289
 40 Pd    0.01048    0.04414    0.02273

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |     Au        Pd  |  
 |   Pd        Pd         |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |     Au        Pd  |  
 |    Pd Au     PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    |  Pd       Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     3.016033    0.028550    9.960943    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979266    1.995406   10.006684    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994746    2.022396   11.978120    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004494    0.010353   11.968874    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.019700    0.040921   14.032159    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000651    2.038911   14.005399    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973421    2.006515   16.071278    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004211    0.018818   16.095542    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974458    0.035221   18.062049    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001731    1.939100   18.066072    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.994476    3.975847    9.985317    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005758    6.024556    9.970447    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.009042    5.996394   11.952361    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005394    4.000168   11.966662    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.997667    3.975490   14.013765    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.017794    5.982521   14.008109    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.989693    6.018279   16.094003    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.010112    3.995445   16.092840    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.915140    3.987223   18.086654    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015817    6.086942   18.090845    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.000787    4.000795   19.768972    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.963341    0.008625    9.972328    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.997176    2.024065    9.957996    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.994068    2.020274   11.968751    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.969693    0.027420   11.937647    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.969991    0.018064   14.034541    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.977368    2.053270   14.033564    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.015417    2.003105   16.062202    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.975591    0.017366   16.071237    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014005    0.008552   18.043140    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.975733    1.996153   18.044694    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.994323    4.002666    9.873876    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.972790    5.998551    9.965484    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.983903    6.004933   11.956141    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.974538    3.985470   11.966401    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.987474    3.989190   13.999786    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.955736    5.965476   14.031247    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998403    6.022304   16.079091    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967580    3.987288   16.083711    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.070001    4.001130   18.072642    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.949308    6.023425   18.052170    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:18:56  -117.318820  -3.24
iter:   2 13:19:54  -121.108180  -2.60  -2.53
iter:   3 13:20:52  -117.227184  -2.98  -1.95
iter:   4 13:21:49  -117.119678  -3.78  -2.73
iter:   5 13:22:46  -117.112764c -4.52  -3.22
iter:   6 13:23:43  -117.111294c -5.16  -3.40
iter:   7 13:24:38  -117.110468c -5.61  -3.68
iter:   8 13:25:34  -117.110121c -5.72  -3.80
iter:   9 13:26:31  -117.110041c -6.19  -3.98
iter:  10 13:27:27  -117.110002c -6.17  -4.08c
iter:  11 13:28:24  -117.110304c -6.59  -4.23c
iter:  12 13:29:22  -117.110023c -6.98  -4.22c
iter:  13 13:30:19  -117.110097c -7.15  -4.29c
iter:  14 13:31:15  -117.110044c -6.86  -4.41c
iter:  15 13:32:13  -117.110030c -7.35  -4.55c
iter:  16 13:33:11  -117.110007c -7.41c -4.65c

Converged after 16 iterations.

Dipole moment: (-5.144226, -9.457864, 0.160273) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -196.004196
Potential:      +22.452901
External:        +0.000000
XC:             +60.716797
Entropy (-ST):   -2.259260
Local:           -3.145880
--------------------------
Free energy:   -118.239637
Extrapolated:  -117.110007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30613    1.43400
  0   307     -0.23647    1.11595
  0   308     -0.21011    0.98472
  0   309     -0.20418    0.95507

  1   306     -0.26050    1.23234
  1   307     -0.23945    1.13064
  1   308     -0.21552    1.01175
  1   309     -0.20318    0.95009


Fermi level: -0.21317

No gap

Forces in eV/Ang:
  0 Pd   -0.00394   -0.00625    0.00226
  1 Pd   -0.00471   -0.00660   -0.00618
  2 Pd    0.00805    0.01209   -0.00560
  3 Pd    0.00208    0.00373   -0.00809
  4 Au   -0.00021    0.00065   -0.00841
  5 Pd    0.00243    0.01144    0.00942
  6 Pd   -0.01422   -0.00577    0.00092
  7 Pd    0.00669   -0.00862   -0.00347
  8 Pd   -0.00578   -0.01014    0.01556
  9 Pd   -0.00345   -0.00902    0.01390
 10 Pd   -0.00400    0.00232   -0.00698
 11 Pd   -0.00161    0.00654   -0.01028
 12 Au    0.00455   -0.00666   -0.00406
 13 Pd    0.01014   -0.00974   -0.00055
 14 Pd    0.00651    0.00114    0.00830
 15 Pd    0.00143   -0.00646    0.01316
 16 Au   -0.00794    0.00743    0.00503
 17 Au   -0.00230    0.00137    0.01092
 18 Pd   -0.00999   -0.00008    0.01508
 19 Pd    0.00254    0.01171    0.01447
 20 Pd   -0.00268    0.00284    0.02352
 21 Pd    0.00305   -0.00538   -0.00744
 22 Pd    0.00463   -0.00541   -0.00667
 23 Pd   -0.01256    0.01857   -0.00374
 24 Au    0.00306    0.00002   -0.01559
 25 Au   -0.00484    0.00091   -0.01561
 26 Pd    0.00556    0.00678   -0.01275
 27 Pd    0.00965   -0.00786   -0.00944
 28 Pd   -0.00228    0.00367   -0.01358
 29 Pd    0.00102   -0.00413    0.01169
 30 Pd    0.00221   -0.00042    0.00731
 31 Au    0.00188    0.00104   -0.00600
 32 Pd    0.00162    0.00400   -0.02041
 33 Pd   -0.00958   -0.01312   -0.01809
 34 Pd   -0.00449   -0.00523   -0.01023
 35 Pd   -0.00984   -0.00276    0.01200
 36 Au    0.00369   -0.00107   -0.01286
 37 Pd    0.00730    0.01117    0.00578
 38 Pd    0.00617   -0.00949    0.00034
 39 Pd    0.00605    0.00590    0.00898
 40 Pd    0.00747    0.01146    0.02133

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.412    23.412   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    119.884   119.884   1.4% ||
Hamiltonian:                                15.619     0.113   0.0% |
 Atomic:                                     2.032     1.109   0.0% |
  XC Correction:                             0.924     0.924   0.0% |
 Calculate atomic Hamiltonians:              9.744     9.744   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.066     0.066   0.0% |
 XC 3D grid:                                 3.660     3.660   0.0% |
LCAO initialization:                        82.189     0.411   0.0% |
 LCAO eigensolver:                           6.323     0.002   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.415     0.415   0.0% |
  Potential matrix:                          5.761     5.761   0.1% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                              74.034    74.034   0.9% |
 Set positions (LCAO WFS):                   1.422     0.274   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.835     0.835   0.0% |
  ST tci:                                    0.245     0.245   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.590     0.590   0.0% |
Redistribute:                                0.056     0.056   0.0% |
SCF-cycle:                                8043.983   419.513   5.0% |-|
 Davidson:                                6637.909  1347.091  16.2% |-----|
  Apply H:                                 690.811   674.159   8.1% |--|
   HMM T:                                   16.652    16.652   0.2% |
  Subspace diag:                          1136.922     0.051   0.0% |
   calc_h_matrix:                          832.426   168.561   2.0% ||
    Apply H:                               663.865   646.802   7.8% |--|
     HMM T:                                 17.062    17.062   0.2% |
   diagonalize:                             23.003    23.003   0.3% |
   rotate_psi:                             281.442   281.442   3.4% ||
  calc. matrices:                         2307.086   992.731  11.9% |----|
   Apply H:                               1314.354  1281.372  15.4% |-----|
    HMM T:                                  32.982    32.982   0.4% |
  diagonalize:                             665.333   665.333   8.0% |--|
  rotate_psi:                              490.667   490.667   5.9% |-|
 Density:                                  618.406     0.011   0.0% |
  Atomic density matrices:                   2.402     2.402   0.0% |
  Mix:                                     256.348   256.348   3.1% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          359.516   359.505   4.3% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              343.700     2.258   0.0% |
  Atomic:                                   51.921    31.569   0.4% |
   XC Correction:                           20.351    20.351   0.2% |
  Calculate atomic Hamiltonians:           207.306   207.306   2.5% ||
  Communicate:                               0.046     0.046   0.0% |
  Poisson:                                   1.304     1.304   0.0% |
  XC 3D grid:                               80.865    80.865   1.0% |
 Orthonormalize:                            24.455     0.004   0.0% |
  calc_s_matrix:                             3.281     3.281   0.0% |
  inverse-cholesky:                          0.442     0.442   0.0% |
  projections:                              14.323    14.323   0.2% |
  rotate_psi_s:                              6.404     6.404   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      37.988    37.988   0.5% |
-------------------------------------------------------------------
Total:                                              8323.723 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:33:31 2023
