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

User:   lacmarco@node041.cluster
Date:   Mon Mar 27 11:14:48 2023
Arch:   x86_64
Pid:    70421
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: 182.48 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   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Au  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |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 Pd     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 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     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 Pd     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 Au     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 Au     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 11:16:31  -151.504910
iter:   2 11:17:06  -143.508671  -1.29  -1.21
iter:   3 11:17:40  -154.911085  -1.44  -1.26
iter:   4 11:18:15  -139.216370  -1.39  -1.22
iter:   5 11:18:49  -129.384096  -0.59  -1.31
iter:   6 11:19:24  -122.675416  -1.64  -1.69
iter:   7 11:19:59  -119.108337  -2.05  -1.81
iter:   8 11:20:38  -118.068319  -2.15  -1.85
iter:   9 11:21:15  -123.042911  -2.09  -1.96
iter:  10 11:21:51  -117.607579  -2.44  -1.83
iter:  11 11:22:26  -117.564327  -2.93  -2.14
iter:  12 11:23:03  -117.394574c -2.98  -2.20
iter:  13 11:23:38  -117.161559  -2.91  -2.28
iter:  14 11:24:14  -117.086309  -3.22  -2.43
iter:  15 11:24:49  -117.067263c -3.71  -2.53
iter:  16 11:25:25  -117.162412c -3.85  -2.62
iter:  17 11:26:00  -117.042387c -3.73  -2.51
iter:  18 11:26:36  -117.033113c -3.89  -2.76
iter:  19 11:27:11  -117.031877c -4.40  -2.95
iter:  20 11:27:46  -117.029916c -4.95  -3.02
iter:  21 11:28:21  -117.028290c -4.76  -3.13
iter:  22 11:28:56  -117.028440c -4.93  -3.38
iter:  23 11:29:32  -117.029847c -5.33  -3.58
iter:  24 11:30:08  -117.027023c -5.61  -3.35
iter:  25 11:30:44  -117.027070c -6.06  -3.88
iter:  26 11:31:24  -117.027058c -6.37  -3.98
iter:  27 11:31:59  -117.027134c -6.48  -4.00c
iter:  28 11:32:34  -117.027145c -6.83  -4.09c
iter:  29 11:33:09  -117.027127c -6.73  -4.13c
iter:  30 11:33:44  -117.027212c -6.83  -4.29c
iter:  31 11:34:19  -117.027062c -7.48c -4.38c

Converged after 31 iterations.

Dipole moment: (-4.619579, 0.286667, 0.194120) |e|*Ang

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

Kinetic:       -179.451429
Potential:       +7.844121
External:        +0.000000
XC:             +58.811295
Entropy (-ST):   -2.266662
Local:           -3.097717
--------------------------
Free energy:   -118.160393
Extrapolated:  -117.027062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28008    1.41354
  0   307     -0.24475    1.25731
  0   308     -0.20838    1.08121
  0   309     -0.17601    0.91970

  1   306     -0.22657    1.17064
  1   307     -0.20697    1.07417
  1   308     -0.19815    1.03023
  1   309     -0.16293    0.85515


Fermi level: -0.19210

No gap

Forces in eV/Ang:
  0 Pd    0.12061    0.12326   -0.02896
  1 Pd   -0.08437   -0.09771    0.18257
  2 Pd    0.10903    0.09641   -0.06464
  3 Pd   -0.00601    0.34442   -0.20390
  4 Pd    0.13575    0.42070    0.24594
  5 Pd    0.00586   -0.09648   -0.16319
  6 Pd    0.00530   -0.15212   -0.06554
  7 Pd   -0.00197    0.08994    0.31830
  8 Pd    0.12211   -0.07800   -0.19128
  9 Pd    0.00405   -0.09956    0.20510
 10 Pd   -0.00987   -0.12653    0.10573
 11 Pd   -0.08437    0.07728   -0.09491
 12 Au    0.17097   -0.16020   -0.48325
 13 Pd   -0.16906   -0.33959   -0.14985
 14 Pd   -0.10815   -0.39750   -0.01272
 15 Au    0.00155    0.14632    0.19062
 16 Pd   -0.14167    0.16295    0.32989
 17 Au   -0.00861   -0.14856    0.17969
 18 Pd   -0.01627    0.06432    0.24879
 19 Pd    0.00157    0.09563    0.23090
 20 Pd   -0.00181    0.00010   -1.12207
 21 Pd   -0.12399    0.12742   -0.03431
 22 Pd    0.08027    0.03500    0.05039
 23 Pd   -0.10535   -0.05057    0.04475
 24 Au    0.01080    0.50651   -0.31370
 25 Pd   -0.13024    0.40733    0.27442
 26 Pd   -0.00326    0.13688    0.13132
 27 Pd   -0.00629   -0.15264   -0.06647
 28 Pd    0.00352   -0.03983    0.07371
 29 Pd   -0.12191   -0.07781   -0.18778
 30 Au   -0.00214    0.01341    0.29070
 31 Au    0.01329   -0.17267   -0.49039
 32 Pd    0.07689   -0.04742   -0.22824
 33 Au   -0.16933    0.06204   -0.29815
 34 Pd    0.17034   -0.33947   -0.08574
 35 Pd    0.11126   -0.40750   -0.00721
 36 Au   -0.00179   -0.17695    0.55215
 37 Pd    0.14026    0.16384    0.33133
 38 Pd    0.00918    0.06900    0.17850
 39 Pd    0.01646    0.06696    0.24377
 40 Pd   -0.00193   -0.05165   -0.20477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000270    0.012326    9.997104    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.985220    1.995677   10.018257    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999112    2.015089   11.998984    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993055    0.034442   11.985058    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001784    0.042070   14.035489    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994243    1.995800   13.994576    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988739    1.990236   16.009788    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993459    0.008994   16.048172    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000421   -0.007800   18.002661    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994062    1.995491   18.042300    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987222    3.998242   10.010573    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985219    6.024070    9.990509    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005307    6.000322   11.957122    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.976751    3.976936   11.990462    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977394    3.971145   14.009623    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993811    6.030974   14.029956    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974042    6.032637   16.049331    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992796    3.996039   16.034311    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986582    4.017327   18.046669    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993813    6.025905   18.044880    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993475    4.010905   19.915030    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986705    0.012742    9.996569    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.990789    2.008947   10.005039    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988569    2.000390   12.009922    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.983842    0.050651   11.974078    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986080    0.040733   14.038337    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982436    2.019136   14.024027    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998475    1.990183   16.009695    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983114   -0.003983   16.023713    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.986913   -0.007781   18.003011    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982548    2.006788   18.050860    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.000433    3.993628    9.950961    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.990451    6.011600    9.977176    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.982171    6.022546   11.975632    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.999795    3.976948   11.996873    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010230    3.970145   14.010173    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982582    5.998647   14.066110    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013130    6.032727   16.049475    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983680    4.017795   16.034192    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.000750    4.017591   18.046167    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982568    6.011177   18.001313    ( 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 11:35:30  -132.079056  -1.27
iter:   2 11:36:18  -218.969453  -0.71  -1.64
iter:   3 11:36:55  -128.327823  -1.39  -1.19
iter:   4 11:37:32  -119.851062  -1.88  -1.79
iter:   5 11:38:09  -118.206470  -2.38  -2.08
iter:   6 11:38:46  -117.853030  -3.16  -2.26
iter:   7 11:39:27  -117.466319  -2.71  -2.35
iter:   8 11:40:13  -117.423588  -3.66  -2.56
iter:   9 11:40:49  -117.348513c -3.51  -2.61
iter:  10 11:41:26  -117.342468c -3.69  -2.80
iter:  11 11:42:02  -117.336121c -4.45  -2.93
iter:  12 11:42:39  -117.346196c -4.56  -2.96
iter:  13 11:43:17  -117.330905c -4.88  -2.96
iter:  14 11:43:55  -117.329352c -4.44  -3.09
iter:  15 11:44:35  -117.330567c -4.70  -3.32
iter:  16 11:45:12  -117.329726c -5.30  -3.37
iter:  17 11:45:48  -117.328982c -5.06  -3.47
iter:  18 11:46:25  -117.328825c -5.37  -3.67
iter:  19 11:47:01  -117.329674c -5.59  -3.52
iter:  20 11:47:38  -117.328491c -5.76  -3.63
iter:  21 11:48:15  -117.328206c -5.85  -3.88
iter:  22 11:48:52  -117.328254c -6.53  -4.05c
iter:  23 11:49:33  -117.328090c -6.27  -4.07c
iter:  24 11:50:26  -117.328260c -6.65  -4.25c
iter:  25 11:51:08  -117.327887c -6.84  -4.29c
iter:  26 11:51:45  -117.328131c -6.76  -4.12c
iter:  27 11:52:32  -117.328156c -7.11  -4.62c
iter:  28 11:53:10  -117.328161c -7.30  -4.75c
iter:  29 11:53:49  -117.328156c -7.54c -4.79c

Converged after 29 iterations.

Dipole moment: (-4.626062, -8.047090, 0.184569) |e|*Ang

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

Kinetic:       -188.525105
Potential:      +15.850511
External:        +0.000000
XC:             +59.587683
Entropy (-ST):   -2.273893
Local:           -3.104300
--------------------------
Free energy:   -118.465103
Extrapolated:  -117.328156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27685    1.37515
  0   307     -0.24910    1.25022
  0   308     -0.21748    1.09726
  0   309     -0.17737    0.89738

  1   306     -0.22955    1.15661
  1   307     -0.20681    1.04421
  1   308     -0.19918    1.00608
  1   309     -0.17133    0.86759


Fermi level: -0.19797

No gap

Forces in eV/Ang:
  0 Pd    0.06636    0.09758   -0.10568
  1 Pd   -0.03242   -0.03220   -0.04376
  2 Pd    0.01698   -0.02822   -0.00192
  3 Pd   -0.04031   -0.00232    0.01250
  4 Pd   -0.03076   -0.00111   -0.06318
  5 Pd   -0.00376    0.02054    0.02409
  6 Pd   -0.03340    0.01538    0.13797
  7 Pd   -0.00375    0.02220    0.16779
  8 Pd    0.03721    0.01341   -0.00728
  9 Pd    0.00270   -0.15823    0.07680
 10 Pd   -0.00903   -0.14663   -0.09729
 11 Pd    0.01272    0.01537   -0.15666
 12 Au   -0.10558    0.10216    0.15529
 13 Pd    0.08288   -0.00855   -0.02373
 14 Pd    0.04693   -0.01635    0.04329
 15 Au   -0.02153   -0.02230    0.03326
 16 Pd    0.10370   -0.02135    0.10228
 17 Au   -0.00424    0.00578    0.06884
 18 Pd   -0.13643   -0.00912    0.05491
 19 Pd    0.00086    0.14804    0.06606
 20 Pd   -0.00175   -0.00629   -0.56470
 21 Pd   -0.07249    0.09977   -0.10496
 22 Pd    0.03623    0.08082   -0.13117
 23 Pd   -0.02333    0.07594   -0.05327
 24 Au    0.04818   -0.15861    0.14050
 25 Pd    0.03588    0.00467    0.00544
 26 Pd    0.00499   -0.00945    0.09261
 27 Pd    0.03337    0.01898    0.14056
 28 Pd    0.00508    0.12520    0.08300
 29 Pd   -0.03629    0.01294   -0.00423
 30 Au   -0.00139   -0.01271    0.15389
 31 Au    0.00327   -0.08532   -0.24827
 32 Pd   -0.00462   -0.02375   -0.08571
 33 Au    0.09608   -0.03669    0.05294
 34 Pd   -0.07204    0.03426   -0.02351
 35 Pd   -0.04314   -0.01832   -0.03875
 36 Au    0.01678    0.08888   -0.25358
 37 Pd   -0.10480   -0.02455    0.10798
 38 Pd    0.00524   -0.12907    0.24862
 39 Pd    0.13509   -0.00669    0.04812
 40 Pd   -0.00065   -0.02382    0.01434

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.010751    0.026412    9.984409    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979477    1.989631   10.017767    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003709    2.014250   11.997182    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.988337    0.042618   11.981480    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001621    0.052252   14.034349    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993960    1.995765   13.993309    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985080    1.988253   16.023830    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992985    0.013716   16.075000    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.007632   -0.008190   17.997149    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994467    1.975106   18.056035    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985956    3.978512   10.002130    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984594    6.027707    9.970416    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.997522    6.007984   11.962894    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982008    3.967646   11.984099    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.980066    3.959552   14.014221    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.991408    6.032031   14.038399    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982332    6.034208   16.069013    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992104    3.993055   16.046520    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.970711    4.017868   18.058992    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993949    6.045038   18.058028    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993232    4.010193   19.823495    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.975446    0.027180    9.983825    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996865    2.018970    9.991398    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.983342    2.007764   12.004977    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.989571    0.045073   11.982327    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986958    0.051243   14.045677    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982922    2.021417   14.037747    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002105    1.988595   16.024008    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983776    0.009240   16.034931    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.979810   -0.008219   17.997931    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982338    2.005675   18.075435    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.001129    3.979720    9.910789    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991811    6.007744    9.961863    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.988918    6.019905   11.974331    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.995798    3.972517   11.992106    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.008062    3.958083   14.005602    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.984442    6.004391   14.050879    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004680    6.033957   16.069838    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984499    4.004848   16.066762    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.016473    4.018473   18.057596    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982447    6.007210   17.997922    ( 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 11:54:46  -127.032448  -1.75
iter:   2 11:55:23  -194.553631  -0.93  -1.73
iter:   3 11:56:00  -125.359347  -1.57  -1.28
iter:   4 11:56:38  -118.553294  -2.08  -1.90
iter:   5 11:57:16  -117.658113  -2.71  -2.32
iter:   6 11:57:54  -117.614285  -3.54  -2.55
iter:   7 11:58:31  -117.458264c -3.24  -2.58
iter:   8 11:59:08  -117.438706c -4.26  -2.81
iter:   9 11:59:48  -117.423574c -4.00  -2.90
iter:  10 12:00:26  -117.418616c -4.27  -3.06
iter:  11 12:01:04  -117.415907c -4.83  -3.19
iter:  12 12:01:41  -117.415027c -5.12  -3.28
iter:  13 12:02:19  -117.420114c -4.71  -3.38
iter:  14 12:02:57  -117.412841c -5.45  -3.12
iter:  15 12:03:34  -117.412582c -5.57  -3.56
iter:  16 12:04:11  -117.412300c -5.80  -3.60
iter:  17 12:04:49  -117.412351c -5.60  -3.71
iter:  18 12:05:26  -117.412186c -5.94  -3.91
iter:  19 12:06:05  -117.412452c -6.42  -4.07c
iter:  20 12:06:43  -117.411768c -6.35  -4.06c
iter:  21 12:07:20  -117.412092c -6.30  -3.86
iter:  22 12:07:57  -117.412037c -6.92  -4.41c
iter:  23 12:08:35  -117.412006c -7.21  -4.51c
iter:  24 12:09:28  -117.412034c -7.24  -4.59c
iter:  25 12:10:26  -117.412028c -7.67c -4.78c

Converged after 25 iterations.

Dipole moment: (-4.521778, -11.172559, 0.171830) |e|*Ang

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

Kinetic:       -192.220838
Potential:      +18.881363
External:        +0.000000
XC:             +60.162626
Entropy (-ST):   -2.267870
Local:           -3.101244
--------------------------
Free energy:   -118.545963
Extrapolated:  -117.412028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28090    1.36007
  0   307     -0.25616    1.24800
  0   308     -0.22466    1.09546
  0   309     -0.18246    0.88530

  1   306     -0.23909    1.16637
  1   307     -0.21362    1.04057
  1   308     -0.19709    0.95794
  1   309     -0.17899    0.86817


Fermi level: -0.20551

No gap

Forces in eV/Ang:
  0 Pd   -0.00942    0.02539   -0.06019
  1 Pd   -0.00213    0.01378   -0.10047
  2 Pd   -0.06808   -0.01316    0.01432
  3 Pd    0.02648   -0.12262    0.04524
  4 Pd    0.00488   -0.04342    0.02766
  5 Pd    0.00288    0.00613    0.09712
  6 Pd    0.00597    0.04064    0.10807
  7 Pd   -0.00547    0.01275   -0.05867
  8 Pd   -0.05328    0.02992    0.09646
  9 Pd    0.00138   -0.13602   -0.02584
 10 Pd    0.01575   -0.02419   -0.03188
 11 Pd    0.00626   -0.02126   -0.01931
 12 Au    0.03425   -0.01745    0.00203
 13 Pd    0.04616    0.14039   -0.05769
 14 Pd    0.00428    0.06694    0.05260
 15 Au    0.01189   -0.00727   -0.00835
 16 Pd   -0.00232   -0.04073   -0.05892
 17 Au    0.01069   -0.00756    0.10287
 18 Pd   -0.15353   -0.02323   -0.04691
 19 Pd   -0.00046    0.13853   -0.01830
 20 Pd   -0.00028   -0.01031   -0.10462
 21 Pd    0.00560    0.04515   -0.01326
 22 Pd    0.01060   -0.02420   -0.05041
 23 Pd    0.07386   -0.00110   -0.07803
 24 Au   -0.04266   -0.01002   -0.04041
 25 Pd   -0.00140   -0.05646   -0.00146
 26 Pd   -0.00130    0.00258    0.01474
 27 Pd   -0.00500    0.06132    0.10786
 28 Pd    0.00817   -0.01144    0.02389
 29 Pd    0.05406    0.02981    0.09733
 30 Au   -0.00065   -0.07720    0.17313
 31 Au   -0.02059    0.00139   -0.12102
 32 Pd   -0.00721   -0.00496   -0.02549
 33 Au   -0.02415   -0.03333   -0.05710
 34 Pd   -0.04930    0.03372   -0.03438
 35 Pd   -0.00476    0.07723    0.05738
 36 Au   -0.00942   -0.03080    0.06839
 37 Pd    0.00201   -0.05481   -0.07272
 38 Pd   -0.00631    0.02232   -0.00140
 39 Pd    0.14990   -0.02239   -0.05323
 40 Pd    0.00110    0.04622    0.05339

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.013499    0.034366    9.973304    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.977014    1.988873   10.006806    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997703    2.012974   11.997962    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989978    0.032581   11.984592    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002888    0.052555   14.038598    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994244    1.995948   14.003448    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984696    1.991595   16.040458    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992187    0.017147   16.078024    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.004236   -0.005219   18.005761    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994775    1.952355   18.058307    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987367    3.968960    9.996386    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984678    6.026739    9.961500    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.000109    6.007392   11.962250    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988114    3.979460   11.974557    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.980793    3.961712   14.021737    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.992081    6.032298   14.041034    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983812    6.030790   16.069892    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993103    3.990443   16.063320    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.947734    4.015654   18.058596    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993945    6.067681   18.061150    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993114    4.008765   19.777147    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.971993    0.037587    9.978193    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.000403    2.019373    9.981589    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989855    2.009607   11.994541    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.986362    0.044965   11.978375    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986349    0.050038   14.049244    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982900    2.023165   14.044382    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002591    1.994485   16.040689    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984958    0.011709   16.041564    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.983333   -0.005274   18.006796    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982185    1.996333   18.104872    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.998993    3.974699    9.881630    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991798    6.005727    9.952948    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.987211    6.015520   11.965591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.989715    3.973273   11.986142    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.007450    3.961255   14.010915    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.983891    6.001553   14.057295    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003107    6.028785   16.069311    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984057    4.003901   16.077504    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.038980    4.016476   18.056158    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982529    6.011151   18.002044    ( 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 12:11:48  -121.044434  -2.15
iter:   2 12:12:50  -155.933107  -1.37  -1.95
iter:   3 12:13:54  -121.307213  -1.98  -1.45
iter:   4 12:14:46  -117.740610  -2.42  -2.06
iter:   5 12:15:38  -117.512922  -3.23  -2.54
iter:   6 12:16:43  -117.527652c -3.71  -2.78
iter:   7 12:17:35  -117.459757c -4.21  -2.74
iter:   8 12:18:27  -117.458213c -4.33  -3.11
iter:   9 12:19:20  -117.453570c -4.61  -3.14
iter:  10 12:20:48  -117.450522c -5.06  -3.28
iter:  11 12:21:46  -117.449801c -5.46  -3.43
iter:  12 12:22:40  -117.448290c -5.18  -3.53
iter:  13 12:23:34  -117.449041c -5.76  -3.70
iter:  14 12:24:28  -117.448302c -6.06  -3.86
iter:  15 12:25:16  -117.448188c -6.01  -3.74
iter:  16 12:26:07  -117.448268c -5.99  -4.00
iter:  17 12:27:01  -117.448236c -6.46  -4.08c
iter:  18 12:27:48  -117.448334c -6.84  -4.37c
iter:  19 12:28:34  -117.448119c -7.09  -4.44c
iter:  20 12:29:19  -117.448385c -7.16  -4.34c
iter:  21 12:29:54  -117.448305c -7.29  -4.53c
iter:  22 12:30:30  -117.448328c -7.53c -4.67c

Converged after 22 iterations.

Dipole moment: (-4.377815, -12.031322, 0.161931) |e|*Ang

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

Kinetic:       -195.319160
Potential:      +21.409468
External:        +0.000000
XC:             +60.697345
Entropy (-ST):   -2.262203
Local:           -3.104880
--------------------------
Free energy:   -118.579429
Extrapolated:  -117.448328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28865    1.36178
  0   307     -0.26280    1.24458
  0   308     -0.23067    1.08878
  0   309     -0.19101    0.89113

  1   306     -0.24702    1.16912
  1   307     -0.22122    1.04171
  1   308     -0.19951    0.93333
  1   309     -0.18437    0.85846


Fermi level: -0.21287

No gap

Forces in eV/Ang:
  0 Pd   -0.01801   -0.01847    0.00015
  1 Pd   -0.00081    0.01256   -0.01874
  2 Pd    0.01352    0.01093    0.03204
  3 Pd    0.01708   -0.01220    0.01221
  4 Pd   -0.02174   -0.02376    0.01791
  5 Pd    0.01582    0.03618    0.00714
  6 Pd   -0.02690    0.01615    0.03870
  7 Pd    0.00674   -0.02104   -0.08710
  8 Pd   -0.06320   -0.00660    0.07820
  9 Pd    0.00028   -0.05964   -0.01849
 10 Pd    0.00917    0.01911    0.00004
 11 Pd   -0.00262   -0.00573   -0.01364
 12 Au   -0.02109   -0.01492   -0.03357
 13 Pd    0.01736    0.01319   -0.01704
 14 Pd    0.01458    0.03261    0.01062
 15 Au    0.01451   -0.03461    0.00568
 16 Pd   -0.00316   -0.00377   -0.03369
 17 Au   -0.00259    0.02644    0.10022
 18 Pd   -0.07444   -0.00353   -0.04008
 19 Pd    0.00135    0.06013   -0.05633
 20 Pd    0.00069   -0.00671    0.03134
 21 Pd    0.01031   -0.00083    0.00105
 22 Pd    0.00171   -0.02531   -0.03309
 23 Pd   -0.01008    0.01941   -0.01302
 24 Au   -0.01690   -0.04147   -0.02560
 25 Pd    0.01942   -0.01790   -0.00867
 26 Pd   -0.01122   -0.00349   -0.00337
 27 Pd    0.03091    0.00660    0.03046
 28 Pd   -0.00573   -0.01138    0.00872
 29 Pd    0.06453   -0.00916    0.06693
 30 Au   -0.00030   -0.07474    0.11281
 31 Au   -0.00864    0.01615   -0.05467
 32 Pd    0.00166    0.00047    0.01112
 33 Au    0.02034   -0.01442   -0.05159
 34 Pd   -0.01815    0.04149   -0.02060
 35 Pd   -0.01604    0.02746    0.02989
 36 Au   -0.00839   -0.00377    0.01214
 37 Pd    0.00600    0.00225   -0.03721
 38 Pd    0.00089   -0.00323   -0.05772
 39 Pd    0.07177   -0.00063   -0.03491
 40 Pd   -0.00146    0.07326    0.04418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.013101    0.035759    9.968663    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.975377    1.989608   10.001288    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998863    2.014255   12.002594    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992299    0.029622   11.986506    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000138    0.050966   14.042500    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996630    2.001236   14.006819    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.980129    1.994425   16.052377    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992908    0.015674   16.069891    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995092   -0.005555   18.018649    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994956    1.934682   18.058246    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988915    3.966481    9.993867    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984130    6.026212    9.954328    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.996824    6.005870   11.957328    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992802    3.982891   11.968493    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.983376    3.965098   14.025892    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994085    6.027555   14.043921    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984682    6.029728   16.068155    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992879    3.993097   16.084427    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.928511    4.014695   18.054496    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994164    6.085226   18.055663    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993151    4.007301   19.756006    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.970958    0.042289    9.975117    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.002497    2.017116    9.972335    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989259    2.013896   11.989251    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.983795    0.038633   11.974288    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.989031    0.048949   14.050201    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981294    2.023573   14.047622    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.007774    1.996626   16.051436    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984513    0.012403   16.046192    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.992722   -0.006002   18.018143    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982070    1.982672   18.132960    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.997260    3.973703    9.859901    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992311    6.004693    9.949929    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.990481    6.011948   11.955132    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985086    3.978630   11.980782    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.004752    3.964070   14.016118    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982751    6.000813   14.059378    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002610    6.028108   16.066775    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984192    4.001517   16.076362    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.057665    4.016053   18.052423    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982316    6.022444   18.008980    ( 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 12:31:33  -118.400248  -2.49
iter:   2 12:32:13  -129.585237  -1.97  -2.24
iter:   3 12:32:51  -118.172328  -2.46  -1.73
iter:   4 12:33:33  -117.493579  -3.03  -2.37
iter:   5 12:34:10  -117.485815  -3.81  -2.95
iter:   6 12:34:45  -117.481422c -4.37  -3.02
iter:   7 12:35:27  -117.468472c -4.97  -3.04
iter:   8 12:36:12  -117.466359c -4.65  -3.30
iter:   9 12:36:57  -117.465674c -5.25  -3.54
iter:  10 12:37:33  -117.465220c -5.76  -3.65
iter:  11 12:38:10  -117.465810c -5.65  -3.73
iter:  12 12:38:45  -117.465161c -6.04  -3.83
iter:  13 12:39:18  -117.465647c -6.07  -3.92
iter:  14 12:39:55  -117.465080c -6.60  -4.11c
iter:  15 12:40:32  -117.465362c -6.46  -3.99
iter:  16 12:41:10  -117.465326c -6.58  -4.27c
iter:  17 12:41:46  -117.465209c -6.89  -4.32c
iter:  18 12:42:23  -117.465424c -6.94  -4.37c
iter:  19 12:43:01  -117.465221c -7.24  -4.38c
iter:  20 12:43:37  -117.465464c -7.49c -4.69c

Converged after 20 iterations.

Dipole moment: (-4.155410, -11.681897, 0.154619) |e|*Ang

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

Kinetic:       -198.096483
Potential:      +23.728830
External:        +0.000000
XC:             +61.139088
Entropy (-ST):   -2.257797
Local:           -3.108001
--------------------------
Free energy:   -118.594363
Extrapolated:  -117.465464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29474    1.36346
  0   307     -0.26805    1.24251
  0   308     -0.23585    1.08623
  0   309     -0.19837    0.89938

  1   306     -0.25307    1.17085
  1   307     -0.22752    1.04475
  1   308     -0.20370    0.92582
  1   309     -0.18923    0.85437


Fermi level: -0.21856

No gap

Forces in eV/Ang:
  0 Pd   -0.01011   -0.01667    0.02406
  1 Pd   -0.00547    0.00196    0.00202
  2 Pd   -0.00917    0.00076    0.01198
  3 Pd    0.00068   -0.00186    0.00670
  4 Pd   -0.00755   -0.00097   -0.00464
  5 Pd    0.00544    0.02345    0.02666
  6 Pd   -0.00948   -0.01735   -0.00170
  7 Pd    0.00050    0.01128   -0.02341
  8 Pd   -0.01696   -0.02461    0.02869
  9 Pd    0.00213   -0.01506   -0.00447
 10 Pd    0.00146    0.01573    0.00394
 11 Pd   -0.00656    0.00500   -0.00001
 12 Au    0.02321   -0.00633   -0.00297
 13 Pd   -0.00279    0.00462   -0.00299
 14 Pd    0.01006    0.00747    0.00016
 15 Au    0.00566   -0.02578   -0.03951
 16 Pd   -0.02670    0.02240    0.00220
 17 Au   -0.00099   -0.00778    0.05036
 18 Pd   -0.01230    0.01058    0.01313
 19 Pd    0.00137   -0.00469   -0.01281
 20 Pd   -0.00096    0.00814    0.01125
 21 Pd    0.00597   -0.01066   -0.00006
 22 Pd    0.00152   -0.01589    0.01210
 23 Pd    0.00879    0.00752    0.00221
 24 Au    0.00188    0.03137   -0.00734
 25 Pd    0.01005    0.00417   -0.02324
 26 Pd   -0.00342   -0.00334   -0.03731
 27 Pd    0.00988   -0.02021    0.00236
 28 Pd   -0.00043   -0.00729    0.00010
 29 Pd    0.01873   -0.02503    0.02795
 30 Au   -0.00171   -0.02569    0.05464
 31 Au    0.00154    0.00850   -0.01758
 32 Pd    0.00274    0.00101   -0.01996
 33 Au   -0.01994   -0.00501   -0.01264
 34 Pd    0.00160   -0.01605   -0.00592
 35 Pd   -0.00785    0.00454    0.01828
 36 Au   -0.00455    0.00077   -0.00659
 37 Pd    0.02813    0.02247    0.00474
 38 Pd    0.00009    0.00461   -0.02531
 39 Pd    0.01235    0.01064    0.01202
 40 Pd   -0.00078    0.03712    0.01447

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.012187    0.034813    9.969656    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.973987    1.989812    9.999573    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997745    2.014466   12.005227    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992798    0.028275   11.987984    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.998469    0.050586   14.042742    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997881    2.005588   14.011648    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977666    1.993016   16.056372    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993079    0.017109   16.066041    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990840   -0.008643   18.025677    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995304    1.926746   18.058192    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989481    3.966734    9.993063    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.983198    6.026790    9.951447    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.998744    6.005137   11.956440    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994183    3.984740   11.966091    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985519    3.966776   14.027446    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.995207    6.023050   14.039771    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981956    6.032168   16.068674    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992726    3.992553   16.097028    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.920697    4.015714   18.055583    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994397    6.090502   18.053277    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993020    4.007925   19.747278    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.970939    0.043015    9.973598    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.003547    2.014959    9.970673    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.990451    2.016312   11.987559    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.983536    0.040604   11.972824    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.991070    0.049303   14.047660    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980505    2.023303   14.044319    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010433    1.994832   16.055707    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984441    0.012344   16.048020    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997274   -0.009238   18.024751    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981806    1.975682   18.148788    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.996978    3.973870    9.849853    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992780    6.004359    9.945717    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.988981    6.010094   11.950855    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983618    3.977889   11.978353    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.002895    3.965275   14.019759    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.981954    6.001002   14.058187    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.005597    6.030542   16.067401    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984241    4.000902   16.074611    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.065333    4.017226   18.053362    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982166    6.029925   18.012677    ( 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 12:44:34  -117.843073  -3.11
iter:   2 12:45:10  -125.881396  -2.22  -2.38
iter:   3 12:45:47  -117.937607  -2.69  -1.80
iter:   4 12:46:24  -117.502375  -3.35  -2.44
iter:   5 12:47:01  -117.471755  -4.05  -3.01
iter:   6 12:47:37  -117.472629c -4.91  -3.38
iter:   7 12:48:14  -117.469946c -5.42  -3.53
iter:   8 12:48:51  -117.469769c -5.47  -3.68
iter:   9 12:49:28  -117.469506c -5.92  -3.86
iter:  10 12:50:06  -117.469446c -6.18  -3.94
iter:  11 12:50:43  -117.469728c -6.22  -4.07c
iter:  12 12:51:19  -117.469450c -6.64  -4.16c
iter:  13 12:51:54  -117.469856c -6.80  -4.29c
iter:  14 12:52:31  -117.469484c -7.03  -4.22c
iter:  15 12:53:17  -117.469474c -7.02  -4.48c
iter:  16 12:53:53  -117.469488c -7.12  -4.58c
iter:  17 12:54:26  -117.469430c -7.69c -4.67c

Converged after 17 iterations.

Dipole moment: (-4.018335, -11.474949, 0.153153) |e|*Ang

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

Kinetic:       -199.521888
Potential:      +24.920338
External:        +0.000000
XC:             +61.377154
Entropy (-ST):   -2.256436
Local:           -3.116816
--------------------------
Free energy:   -118.597648
Extrapolated:  -117.469430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29842    1.36529
  0   307     -0.27104    1.24123
  0   308     -0.23929    1.08712
  0   309     -0.20291    0.90572

  1   306     -0.25676    1.17290
  1   307     -0.23163    1.04900
  1   308     -0.20597    0.92090
  1   309     -0.19259    0.85486


Fermi level: -0.22183

No gap

Forces in eV/Ang:
  0 Pd   -0.00234   -0.01066    0.01446
  1 Pd   -0.00464   -0.00333    0.00872
  2 Pd    0.01502    0.00937   -0.00177
  3 Pd    0.00122    0.02382   -0.00017
  4 Pd    0.00885    0.00207   -0.01020
  5 Pd   -0.00048    0.00507    0.00218
  6 Pd   -0.01521   -0.01107   -0.00780
  7 Pd    0.00161   -0.00875   -0.01148
  8 Pd    0.00429   -0.01331    0.00927
  9 Pd    0.00115    0.00115    0.00846
 10 Pd   -0.00272    0.00885   -0.00096
 11 Pd   -0.00486    0.00654   -0.00759
 12 Au   -0.00451   -0.00307   -0.00491
 13 Pd   -0.00468   -0.02293   -0.00606
 14 Pd    0.00060   -0.00406    0.00243
 15 Au    0.00381   -0.00592    0.01284
 16 Pd   -0.00284    0.01001   -0.01007
 17 Au   -0.00180    0.00425    0.00593
 18 Pd   -0.00604    0.00514    0.01471
 19 Pd    0.00066   -0.01270   -0.00508
 20 Pd   -0.00013    0.00477    0.00947
 21 Pd    0.00135   -0.01002   -0.00217
 22 Pd    0.00080   -0.00141    0.00268
 23 Pd   -0.01431    0.00714   -0.00083
 24 Au   -0.00084    0.00026   -0.00789
 25 Pd   -0.00698    0.00403   -0.01717
 26 Pd    0.00110    0.00794   -0.01290
 27 Pd    0.01477   -0.01465   -0.00376
 28 Pd   -0.00062    0.01158   -0.01321
 29 Pd   -0.00368   -0.01405    0.01201
 30 Au   -0.00005    0.00166    0.01414
 31 Au    0.00340    0.00192   -0.00096
 32 Pd    0.00431    0.00351   -0.00967
 33 Au    0.00413    0.00106   -0.01148
 34 Pd    0.00645   -0.00184   -0.00399
 35 Pd    0.00106   -0.00371    0.00786
 36 Au   -0.00157   -0.00090   -0.02124
 37 Pd    0.00269    0.01298   -0.00749
 38 Pd    0.00203   -0.00564   -0.00367
 39 Pd    0.00531    0.00469    0.01472
 40 Pd    0.00052    0.00489    0.01089

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.902    17.902   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     78.049    78.049   1.3% ||
Hamiltonian:                                12.115     0.059   0.0% |
 Atomic:                                     3.342     2.459   0.0% |
  XC Correction:                             0.882     0.882   0.0% |
 Calculate atomic Hamiltonians:              5.518     5.518   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 3.159     3.159   0.1% |
LCAO initialization:                        58.003     0.378   0.0% |
 LCAO eigensolver:                           5.198     0.002   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.271     0.271   0.0% |
  Potential matrix:                          4.825     4.825   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              51.218    51.218   0.9% |
 Set positions (LCAO WFS):                   1.209     0.240   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.673     0.673   0.0% |
  ST tci:                                    0.229     0.229   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.526     0.526   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                5795.155   223.081   3.7% ||
 Davidson:                                4874.998  1024.972  17.1% |------|
  Apply H:                                 467.259   456.386   7.6% |--|
   HMM T:                                   10.873    10.873   0.2% |
  Subspace diag:                           822.467     0.037   0.0% |
   calc_h_matrix:                          586.275   133.081   2.2% ||
    Apply H:                               453.193   442.014   7.4% |--|
     HMM T:                                 11.180    11.180   0.2% |
   diagonalize:                             20.709    20.709   0.3% |
   rotate_psi:                             215.446   215.446   3.6% ||
  calc. matrices:                         1738.002   834.797  13.9% |-----|
   Apply H:                                903.206   881.782  14.7% |-----|
    HMM T:                                  21.424    21.424   0.4% |
  diagonalize:                             408.588   408.588   6.8% |--|
  rotate_psi:                              413.710   413.710   6.9% |--|
 Density:                                  411.057     0.007   0.0% |
  Atomic density matrices:                   3.217     3.217   0.1% |
  Mix:                                     160.906   160.906   2.7% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          246.814   246.808   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              268.322     1.438   0.0% |
  Atomic:                                   64.756    44.973   0.8% |
   XC Correction:                           19.783    19.783   0.3% |
  Calculate atomic Hamiltonians:           129.560   129.560   2.2% ||
  Communicate:                               0.189     0.189   0.0% |
  Poisson:                                   0.966     0.966   0.0% |
  XC 3D grid:                               71.413    71.413   1.2% |
 Orthonormalize:                            17.697     0.003   0.0% |
  calc_s_matrix:                             2.848     2.848   0.0% |
  inverse-cholesky:                          0.266     0.266   0.0% |
  projections:                               9.834     9.834   0.2% |
  rotate_psi_s:                              4.746     4.746   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.025    29.025   0.5% |
-------------------------------------------------------------------
Total:                                              5990.807 100.0%

Memory usage: 1023.31 MiB
Date: Mon Mar 27 12:54:38 2023
