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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 08:20:46 2023
Arch:   x86_64
Pid:    93265
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: -8524450.570200

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: 182.30 MiB
  Calculator: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 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: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Au       |  
 |    |    Au        Au   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    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 Au     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 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     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 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 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 08:22:28  -150.370858
iter:   2 08:23:07  -143.119291  -1.25  -1.20
iter:   3 08:23:50  -152.313895  -1.46  -1.26
iter:   4 08:24:35  -134.725496  -1.51  -1.22
iter:   5 08:25:19  -124.956565  -0.68  -1.31
iter:   6 08:26:01  -121.055600  -1.54  -1.64
iter:   7 08:26:44  -118.654006  -2.15  -1.78
iter:   8 08:27:29  -118.239934  -1.78  -1.84
iter:   9 08:28:12  -116.520404  -2.49  -1.93
iter:  10 08:29:18  -116.118659  -2.57  -2.02
iter:  11 08:30:10  -115.937139  -2.85  -2.10
iter:  12 08:30:54  -115.726036  -3.25  -2.21
iter:  13 08:31:38  -115.657902c -2.89  -2.30
iter:  14 08:32:22  -115.607583c -3.33  -2.52
iter:  15 08:33:04  -115.546688c -3.59  -2.61
iter:  16 08:33:46  -115.539762c -4.12  -2.79
iter:  17 08:34:24  -115.531576c -4.18  -2.90
iter:  18 08:35:05  -115.527946c -4.14  -2.93
iter:  19 08:35:46  -115.525273c -4.80  -3.07
iter:  20 08:36:33  -115.528197c -5.05  -3.18
iter:  21 08:37:19  -115.525221c -5.01  -3.21
iter:  22 08:38:01  -115.525340c -5.68  -3.41
iter:  23 08:38:44  -115.524923c -5.23  -3.52
iter:  24 08:39:26  -115.524727c -5.81  -3.73
iter:  25 08:40:08  -115.524770c -6.19  -3.83
iter:  26 08:40:50  -115.524488c -6.50  -3.90
iter:  27 08:41:32  -115.524611c -6.38  -3.90
iter:  28 08:42:16  -115.524435c -6.56  -3.99
iter:  29 08:42:58  -115.524525c -6.76  -4.05c
iter:  30 08:43:38  -115.524494c -7.14  -4.07c
iter:  31 08:44:20  -115.524701c -6.43  -4.11c
iter:  32 08:45:00  -115.525006c -6.73  -4.20c
iter:  33 08:45:41  -115.524764c -7.33  -4.17c
iter:  34 08:46:25  -115.524717c -7.03  -4.43c
iter:  35 08:47:20  -115.524629c -7.26  -4.65c
iter:  36 08:48:10  -115.524622c -7.72c -4.82c

Converged after 36 iterations.

Dipole moment: (-1.944559, 0.020300, -0.021179) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -192.015895
Potential:      +21.369404
External:        +0.000000
XC:             +59.132206
Entropy (-ST):   -2.227480
Local:           -2.896598
--------------------------
Free energy:   -116.638362
Extrapolated:  -115.524622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50543    1.41271
  0   299     -0.48111    1.30702
  0   300     -0.46686    1.24118
  0   301     -0.44062    1.11431

  1   298     -0.41995    1.01147
  1   299     -0.40244    0.92406
  1   300     -0.38862    0.85584
  1   301     -0.38000    0.81389


Fermi level: -0.41766

No gap

Forces in eV/Ang:
  0 Pd   -0.07456    0.07451    0.20918
  1 Pd   -0.09063   -0.07889    0.20777
  2 Pd   -0.00870   -0.00625   -0.09785
  3 Pd   -0.00617    0.16325    0.07247
  4 Pd    0.01081    0.00205   -0.27796
  5 Pd   -0.00590   -0.13400   -0.15831
  6 Au   -0.00461   -0.21317   -0.05847
  7 Pd    0.24463    0.16868   -0.08086
  8 Pd   -0.06025    0.07021    0.03932
  9 Pd    0.10888   -0.15647   -0.00728
 10 Pd   -0.08208   -0.08604    0.18271
 11 Au   -0.12352    0.12407   -0.32373
 12 Pd   -0.16203    0.01307    0.02193
 13 Pd   -0.27101   -0.16305    0.06102
 14 Pd    0.00627    0.01065   -0.31022
 15 Pd   -0.00838    0.12202   -0.16089
 16 Au   -0.21973    0.21530   -0.25029
 17 Pd    0.13222   -0.16209   -0.17802
 18 Au   -0.11796   -0.12797    0.67581
 19 Au    0.17154    0.23775    0.53378
 20 Pd    0.08311    0.07852    0.17053
 21 Pd    0.07943   -0.07101    0.20555
 22 Pd    0.01349   -0.27740   -0.05414
 23 Pd    0.00105    0.00778   -0.05317
 24 Pd   -0.01190   -0.00238    0.02348
 25 Pd    0.00659   -0.12715   -0.16140
 26 Pd    0.00802   -0.27707    0.03922
 27 Pd   -0.25358    0.00752    0.03588
 28 Pd    0.07548    0.07279   -0.18593
 29 Pd   -0.11553   -0.13556   -0.01672
 30 Au    0.12861   -0.12713   -0.37644
 31 Pd    0.08875    0.08440    0.20667
 32 Pd    0.15846    0.27956    0.06454
 33 Pd    0.27021   -0.01047   -0.05942
 34 Au   -0.00787    0.01133   -0.00398
 35 Pd    0.01388    0.11345   -0.14253
 36 Pd    0.15658    0.28432   -0.06280
 37 Pd   -0.14011   -0.01230   -0.07295
 38 Au    0.12627   -0.13243    0.36882
 39 Pd   -0.10870    0.15974   -0.01497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.980753    0.007451   10.020918    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984594    1.997558   10.020777    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987339    2.004822   11.995662    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993039    0.016325   12.012694    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989290    0.000205   13.983098    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993067    1.992047   13.995064    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.987748    1.984131   16.010495    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.018119    0.016868   16.008256    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982184    0.007021   18.025721    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.004544    1.989800   18.021062    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.980002    4.002291   10.018271    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.981305    6.028750    9.967627    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972006    6.017649   12.007640    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.966555    3.994590   12.011550    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988836    4.011960   13.979873    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992819    6.028544   13.994806    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.966236    6.037872   15.991313    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006879    3.994686   15.998540    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.976413    3.998098   18.089371    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.010810    6.040117   18.075168    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.007415    0.007852   10.017053    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.990704    1.998346   10.020555    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.000453    1.977707   12.000033    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982867    0.000778   12.000130    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.997914   -0.000238   14.013243    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983421    1.992732   13.994755    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999906    1.977740   16.020264    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.957404    0.000752   16.019931    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.006652    0.007279   18.003197    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.971209    1.991892   18.020118    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.011965    3.998182    9.962356    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.991636    6.024782   10.020667    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.014950    6.044298   12.011902    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.009783    4.009848   11.999505    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.998317    4.012027   14.010497    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984150    6.027687   13.996642    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.014762    6.044774   16.010062    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.968751    4.009665   16.009047    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.011731    3.997652   18.058671    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.971892    6.032316   18.020293    ( 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 08:49:19  -126.142465  -1.48
iter:   2 08:50:03  -170.824748  -1.06  -1.72
iter:   3 08:50:43  -120.259707  -1.72  -1.36
iter:   4 08:51:19  -116.105824  -2.08  -1.97
iter:   5 08:51:53  -115.942166  -3.01  -2.37
iter:   6 08:52:29  -115.965005c -3.16  -2.43
iter:   7 08:53:06  -115.739692c -3.76  -2.42
iter:   8 08:53:42  -115.717733c -3.69  -2.74
iter:   9 08:54:17  -115.702897c -3.86  -2.85
iter:  10 08:54:53  -115.698796c -4.41  -3.05
iter:  11 08:55:29  -115.697035c -4.88  -3.16
iter:  12 08:56:04  -115.696835c -4.69  -3.25
iter:  13 08:56:39  -115.704656c -4.98  -3.31
iter:  14 08:57:16  -115.695925c -5.20  -3.18
iter:  15 08:57:53  -115.695428c -5.39  -3.54
iter:  16 08:58:28  -115.695227c -5.51  -3.70
iter:  17 08:59:03  -115.695163c -5.62  -3.85
iter:  18 08:59:39  -115.695135c -6.15  -3.95
iter:  19 09:00:24  -115.694785c -6.02  -4.02c
iter:  20 09:00:59  -115.694983c -6.49  -3.78
iter:  21 09:01:36  -115.694862c -6.69  -4.16c
iter:  22 09:02:13  -115.694793c -7.01  -4.26c
iter:  23 09:02:50  -115.694812c -7.08  -4.33c
iter:  24 09:03:24  -115.694850c -7.08  -4.40c
iter:  25 09:04:00  -115.694946c -7.15  -4.52c
iter:  26 09:04:37  -115.694765c -7.36  -4.67c
iter:  27 09:05:12  -115.694859c -7.40c -4.40c

Converged after 27 iterations.

Dipole moment: (-1.439078, -2.927071, -0.027320) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -196.887916
Potential:      +25.303319
External:        +0.000000
XC:             +59.930040
Entropy (-ST):   -2.233703
Local:           -2.923451
--------------------------
Free energy:   -116.811711
Extrapolated:  -115.694859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51335    1.41153
  0   299     -0.48864    1.30396
  0   300     -0.47598    1.24548
  0   301     -0.44849    1.11267

  1   298     -0.42328    0.98710
  1   299     -0.40566    0.89933
  1   300     -0.39657    0.85456
  1   301     -0.38923    0.81887


Fermi level: -0.42586

No gap

Forces in eV/Ang:
  0 Pd   -0.03111    0.03149    0.10234
  1 Pd   -0.03164   -0.02936    0.09123
  2 Pd   -0.03478   -0.05374   -0.00232
  3 Pd   -0.01493   -0.04444   -0.03947
  4 Pd   -0.01219    0.03478   -0.12308
  5 Pd    0.00290   -0.02343   -0.06161
  6 Au   -0.03892    0.06455   -0.00235
  7 Pd   -0.00685   -0.06892   -0.02438
  8 Pd   -0.01134   -0.00729   -0.00557
  9 Pd    0.02959   -0.04417   -0.00264
 10 Pd   -0.01687   -0.02505    0.04598
 11 Au   -0.01066    0.01968   -0.07285
 12 Pd    0.04335    0.05301   -0.05217
 13 Pd    0.07811    0.04232   -0.09878
 14 Pd   -0.01128   -0.02840    0.02120
 15 Pd    0.00439    0.02913   -0.06380
 16 Au    0.10786   -0.06995    0.11051
 17 Pd   -0.06082    0.06839    0.11196
 18 Au   -0.00159    0.01409    0.17433
 19 Au   -0.00314    0.02476    0.11745
 20 Pd    0.02374    0.01527    0.03991
 21 Pd    0.03713   -0.04273    0.08458
 22 Pd    0.02981    0.04001   -0.01766
 23 Pd    0.01821    0.03080    0.01051
 24 Pd    0.01457    0.01485   -0.05195
 25 Pd   -0.00268   -0.03016   -0.07079
 26 Pd    0.03181    0.03803   -0.03979
 27 Pd   -0.01190    0.05227   -0.05994
 28 Pd    0.03945    0.03750    0.01714
 29 Pd   -0.02726   -0.06562   -0.01314
 30 Au    0.01183   -0.01078   -0.06841
 31 Pd    0.02497    0.03811    0.09023
 32 Pd   -0.04496   -0.03635   -0.08931
 33 Pd   -0.07956   -0.02770   -0.02318
 34 Au    0.01822   -0.01629   -0.13054
 35 Pd   -0.03590    0.02626   -0.08746
 36 Pd   -0.05296   -0.03776    0.02640
 37 Pd    0.04219   -0.04126    0.02212
 38 Au    0.01140   -0.02240    0.13892
 39 Pd   -0.01991    0.04970   -0.01061

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.976505    0.011740   10.034473    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980102    1.993450   10.033107    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.983455    1.998904   11.994276    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991344    0.013384   12.009241    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988089    0.004012   13.966490    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993314    1.987946   13.986528    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.983462    1.988682   16.009563    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.020209    0.011327   16.004667    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980252    0.007042   18.025571    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009024    1.983182   18.020691    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.977216    3.998569   10.025390    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.978714    6.032328    9.955953    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974844    6.023567   12.002220    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.971911    3.997304   12.001513    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987682    4.008994   13.978584    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993199    6.033127   13.986002    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.975421    6.032759   16.000432    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001796    4.000245   16.008655    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.974874    3.998148   18.116164    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.012457    6.045565   18.094128    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.010961    0.010423   10.023370    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.995663    1.992876   10.032137    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.003851    1.978845   11.997484    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.984859    0.004218   12.000657    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999360    0.001350   14.007865    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983207    1.987978   13.985185    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.003459    1.978666   16.016391    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.953171    0.006525   16.013827    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.011818    0.012201   18.002907    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.966904    1.983184   18.018495    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.014742    3.995536    9.950552    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.995381    6.029906   10.032876    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011896    6.043584   12.002936    ( 0.0000,  0.0000,  0.0000)
  33 Pd     1.004260    4.006714   11.996295    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.000208    4.010387   13.996252    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.980406    6.031858   13.985477    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.010816    6.043962   16.012206    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971716    4.005034   16.010608    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.014434    3.993681   18.078056    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.968467    6.039573   18.018966    ( 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 09:06:06  -118.950149  -2.32
iter:   2 09:06:43  -145.028473  -1.44  -1.96
iter:   3 09:07:19  -118.287838  -2.09  -1.51
iter:   4 09:07:54  -115.839015  -2.53  -2.11
iter:   5 09:08:30  -115.744917  -3.36  -2.72
iter:   6 09:09:06  -115.740258c -4.04  -2.96
iter:   7 09:09:41  -115.731529c -4.49  -3.00
iter:   8 09:10:16  -115.734128c -4.35  -3.18
iter:   9 09:10:52  -115.724142c -4.82  -3.13
iter:  10 09:11:29  -115.723475c -5.40  -3.49
iter:  11 09:12:05  -115.722545c -5.43  -3.59
iter:  12 09:12:39  -115.724154c -5.75  -3.75
iter:  13 09:13:16  -115.722626c -5.65  -3.63
iter:  14 09:13:52  -115.722603c -6.18  -3.90
iter:  15 09:14:27  -115.722315c -6.39  -4.07c
iter:  16 09:15:03  -115.722263c -6.16  -3.92
iter:  17 09:15:39  -115.722287c -6.72  -4.31c
iter:  18 09:16:15  -115.722211c -7.11  -4.38c
iter:  19 09:16:51  -115.722346c -7.04  -4.44c
iter:  20 09:17:28  -115.722218c -7.17  -4.47c
iter:  21 09:18:04  -115.722261c -7.72c -4.80c

Converged after 21 iterations.

Dipole moment: (-1.356030, -3.749970, -0.029983) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -198.079253
Potential:      +26.262681
External:        +0.000000
XC:             +60.139228
Entropy (-ST):   -2.232265
Local:           -2.928785
--------------------------
Free energy:   -116.838394
Extrapolated:  -115.722261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51474    1.40629
  0   299     -0.49480    1.31982
  0   300     -0.47967    1.25039
  0   301     -0.45041    1.10907

  1   298     -0.42432    0.97908
  1   299     -0.41125    0.91394
  1   300     -0.39704    0.84396
  1   301     -0.38839    0.80206


Fermi level: -0.42851

No gap

Forces in eV/Ang:
  0 Pd   -0.00770    0.00816    0.01123
  1 Pd   -0.00829   -0.01453    0.04061
  2 Pd    0.01110    0.03937    0.03596
  3 Pd    0.03304   -0.03932   -0.03848
  4 Pd   -0.00356   -0.02036    0.03350
  5 Pd    0.00129    0.02615   -0.00161
  6 Au    0.02462    0.02758    0.00950
  7 Pd   -0.03409   -0.02346   -0.01861
  8 Pd   -0.00432    0.00324   -0.02744
  9 Pd    0.00864   -0.02550   -0.02832
 10 Pd   -0.00870   -0.00879    0.02796
 11 Au   -0.00157    0.00677   -0.06147
 12 Pd    0.03993   -0.03301   -0.01360
 13 Pd    0.03173    0.03931   -0.06263
 14 Pd    0.00749    0.01442   -0.01110
 15 Pd   -0.00320   -0.02010   -0.02035
 16 Au    0.01460   -0.02188    0.02310
 17 Pd    0.01127    0.02724    0.06898
 18 Au   -0.01190   -0.00579    0.10130
 19 Au    0.01804    0.01229    0.08090
 20 Pd    0.00913    0.00888    0.00727
 21 Pd    0.00784   -0.01454    0.01078
 22 Pd   -0.00917    0.03168   -0.02543
 23 Pd   -0.03630   -0.01124    0.02229
 24 Pd   -0.00698   -0.00621   -0.04072
 25 Pd   -0.00199    0.01261   -0.01740
 26 Pd   -0.02504    0.08441   -0.04450
 27 Pd    0.04986   -0.03010   -0.07608
 28 Pd    0.00887    0.01162    0.01414
 29 Pd    0.00048   -0.02223    0.00330
 30 Au    0.00604   -0.00532   -0.05763
 31 Pd    0.00854    0.01511    0.03982
 32 Pd   -0.04553   -0.03168   -0.07949
 33 Pd   -0.02952    0.00795   -0.01635
 34 Au   -0.02628    0.00853    0.01029
 35 Pd    0.01617   -0.00634    0.01022
 36 Pd   -0.02825   -0.07921    0.01297
 37 Pd   -0.00003    0.01909    0.02335
 38 Au    0.00631   -0.00557    0.06002
 39 Pd   -0.01380    0.01955   -0.03261

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973169    0.015160   10.043014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.976490    1.989152   10.045412    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.983375    2.002102   11.998416    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995417    0.007259   12.002534    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987115    0.002670   13.962816    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993576    1.989301   13.981806    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985208    1.993507   16.010240    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.017431    0.006441   15.999984    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978474    0.007901   18.021708    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012781    1.975796   18.016355    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.974317    3.995236   10.033490    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.976717    6.035508    9.940257    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.981019    6.021334   11.998040    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977376    4.003330   11.988411    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988318    4.009895   13.974748    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992848    6.032798   13.978413    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.980290    6.028537   16.006351    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001987    4.005726   16.022091    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.971845    3.996637   18.146013    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.016716    6.050959   18.116895    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.014253    0.013237   10.028041    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.999349    1.988039   10.039751    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.004031    1.982470   11.992391    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.980409    0.004083   12.003854    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998892    0.001106   13.999748    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982859    1.987112   13.977697    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.001357    1.989909   16.008448    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.957293    0.004627   16.000300    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.015720    0.016388   18.003852    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.964520    1.975496   18.018196    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.017499    3.992949    9.935080    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.998701    6.034750   10.045008    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.004792    6.040150   11.987845    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.999043    4.006484   11.992219    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.997132    4.010996   13.991663    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.981247    6.033317   13.981449    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.005846    6.033566   16.014678    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.972223    4.005785   16.014294    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.017185    3.990464   18.097067    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.964408    6.046380   18.013554    ( 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 09:18:58  -117.706706  -2.49
iter:   2 09:19:34  -137.888072  -1.60  -2.05
iter:   3 09:20:11  -117.567638  -2.23  -1.58
iter:   4 09:20:47  -115.828189  -2.71  -2.17
iter:   5 09:21:23  -115.757227  -3.55  -2.80
iter:   6 09:21:59  -115.749027c -4.27  -3.05
iter:   7 09:22:34  -115.742955c -4.54  -3.14
iter:   8 09:23:11  -115.745057c -4.53  -3.33
iter:   9 09:24:00  -115.740148c -5.25  -3.29
iter:  10 09:24:50  -115.739067c -5.65  -3.58
iter:  11 09:25:39  -115.738933c -5.44  -3.72
iter:  12 09:26:28  -115.738383c -5.88  -3.93
iter:  13 09:27:19  -115.738611c -6.07  -3.74
iter:  14 09:28:06  -115.738298c -6.27  -4.09c
iter:  15 09:28:55  -115.738641c -6.37  -4.21c
iter:  16 09:29:45  -115.738374c -6.75  -4.16c
iter:  17 09:30:34  -115.738301c -7.03  -4.41c
iter:  18 09:31:22  -115.738304c -7.40c -4.54c

Converged after 18 iterations.

Dipole moment: (-1.434286, -3.585223, -0.033317) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -199.151552
Potential:      +27.081836
External:        +0.000000
XC:             +60.372201
Entropy (-ST):   -2.228104
Local:           -2.926738
--------------------------
Free energy:   -116.852355
Extrapolated:  -115.738304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51852    1.40918
  0   299     -0.49979    1.32835
  0   300     -0.48456    1.25883
  0   301     -0.45225    1.10290

  1   298     -0.42955    0.98981
  1   299     -0.41481    0.91627
  1   300     -0.39795    0.83338
  1   301     -0.38837    0.78718


Fermi level: -0.43159

No gap

Forces in eV/Ang:
  0 Pd    0.00171   -0.00264   -0.01354
  1 Pd   -0.00005   -0.00021   -0.01469
  2 Pd    0.02407    0.01725    0.04836
  3 Pd    0.00177   -0.00685    0.00693
  4 Pd    0.02525   -0.01722    0.04289
  5 Pd   -0.00933    0.02857    0.01119
  6 Au    0.01579    0.03819    0.00543
  7 Pd    0.01133   -0.00945   -0.00451
  8 Pd    0.00097   -0.00090   -0.02114
  9 Pd   -0.00532   -0.00716   -0.01446
 10 Pd   -0.00317   -0.00004   -0.01489
 11 Au   -0.00556   -0.00129   -0.05260
 12 Pd    0.01203   -0.01956    0.01291
 13 Pd    0.01928    0.01432   -0.01106
 14 Pd    0.01742    0.02171    0.01158
 15 Pd   -0.00127   -0.02995    0.02262
 16 Au    0.00750   -0.03938    0.01266
 17 Pd   -0.00942    0.01375    0.04132
 18 Au   -0.00842   -0.00605    0.01607
 19 Au    0.00388    0.00564    0.02575
 20 Pd    0.00421    0.00626   -0.03461
 21 Pd   -0.00249    0.00272   -0.02258
 22 Pd   -0.02157    0.03386   -0.00113
 23 Pd   -0.00838   -0.02387    0.02805
 24 Pd   -0.02477   -0.02366    0.01318
 25 Pd    0.00036    0.04199    0.03213
 26 Pd   -0.00657   -0.00013   -0.00700
 27 Pd   -0.00681   -0.01054   -0.03056
 28 Pd   -0.00075    0.00106   -0.03817
 29 Pd    0.01468   -0.00155   -0.01883
 30 Au    0.00554   -0.00555   -0.03798
 31 Pd    0.00308    0.00013   -0.01285
 32 Pd   -0.00904   -0.03994   -0.00972
 33 Pd   -0.02332    0.02463    0.01287
 34 Au   -0.01595    0.03289    0.02329
 35 Pd   -0.00131   -0.04382    0.01790
 36 Pd   -0.01582   -0.00514    0.00661
 37 Pd    0.01342    0.01271    0.01988
 38 Au    0.00553   -0.00437    0.01817
 39 Pd    0.00211    0.00316   -0.01756

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972030    0.016207   10.045113    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.975025    1.987557   10.048111    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985912    2.004309   12.005286    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996398    0.004658   12.001424    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989928    0.000646   13.965170    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992488    1.992658   13.980962    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.987087    1.999929   16.010942    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.018582    0.003490   15.997817    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977906    0.008030   18.018121    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013610    1.972240   18.013448    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.972841    3.993935   10.034508    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.975158    6.036605    9.928277    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984275    6.019069   11.998019    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981633    4.006823   11.982692    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990530    4.012490   13.974981    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992647    6.029565   13.978296    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.983415    6.022042   16.010353    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000284    4.009368   16.031660    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.969811    3.995454   18.158792    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.018510    6.053746   18.128173    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.016047    0.015053   10.025647    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.000563    1.986521   10.040244    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.001776    1.987607   11.990694    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.978538    0.001464   12.008194    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.995826   -0.001745   13.998829    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982798    1.991557   13.978711    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.000469    1.992541   16.005217    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.956763    0.003559   15.992489    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.017229    0.018162   17.999127    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.965217    1.972330   18.015540    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.019261    3.991241    9.924956    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.000386    6.036594   10.047881    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.001665    6.034346   11.981954    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.994315    4.009147   11.992448    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.994615    4.015097   13.991755    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.980829    6.028704   13.981302    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.002260    6.030488   16.016333    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.974331    4.006992   16.017836    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.018936    3.988590   18.106462    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.963231    6.049374   18.009879    ( 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 09:32:34  -115.770890  -3.18
iter:   2 09:33:22  -116.034677  -3.55  -2.94
iter:   3 09:34:05  -115.756859c -3.84  -2.49
iter:   4 09:34:43  -115.746997c -4.81  -3.11
iter:   5 09:35:20  -115.746176c -5.35  -3.49
iter:   6 09:36:00  -115.745466c -5.18  -3.58
iter:   7 09:36:39  -115.745363c -5.68  -3.78
iter:   8 09:37:20  -115.745405c -5.93  -3.87
iter:   9 09:38:02  -115.745175c -6.08  -4.06c
iter:  10 09:38:43  -115.746046c -6.36  -4.08c
iter:  11 09:39:21  -115.745309c -6.57  -3.92
iter:  12 09:40:02  -115.745221c -6.84  -4.32c
iter:  13 09:40:44  -115.745191c -6.83  -4.46c
iter:  14 09:41:24  -115.745172c -7.20  -4.68c
iter:  15 09:42:04  -115.745204c -7.59c -4.76c

Converged after 15 iterations.

Dipole moment: (-1.537636, -3.149849, -0.032982) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -200.494399
Potential:      +28.234337
External:        +0.000000
XC:             +60.547983
Entropy (-ST):   -2.224412
Local:           -2.920919
--------------------------
Free energy:   -116.857410
Extrapolated:  -115.745204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52199    1.41381
  0   299     -0.50271    1.33087
  0   300     -0.48877    1.26744
  0   301     -0.45405    1.10019

  1   298     -0.43376    0.99904
  1   299     -0.41629    0.91192
  1   300     -0.39996    0.83168
  1   301     -0.39056    0.78637


Fermi level: -0.43395

No gap

Forces in eV/Ang:
  0 Pd    0.00556   -0.00409   -0.00607
  1 Pd   -0.00016    0.00732   -0.02763
  2 Pd   -0.00149    0.00890    0.01365
  3 Pd    0.00622   -0.00872    0.00437
  4 Pd    0.00908   -0.01418    0.03541
  5 Pd    0.00744    0.02219    0.01909
  6 Au    0.01026    0.00409   -0.00067
  7 Pd   -0.00274    0.00000    0.00247
  8 Pd    0.00319   -0.00415   -0.02257
  9 Pd   -0.00079    0.00197    0.00085
 10 Pd    0.00009    0.00120   -0.01452
 11 Au   -0.00014   -0.00347   -0.03541
 12 Pd    0.00644   -0.00837    0.00297
 13 Pd    0.00041    0.00857   -0.01171
 14 Pd    0.01341    0.01506    0.00160
 15 Pd   -0.00181   -0.01710    0.02040
 16 Au   -0.00273   -0.00468    0.00849
 17 Pd    0.01796    0.00009    0.02643
 18 Au   -0.00221   -0.00150    0.00130
 19 Au    0.00271   -0.00061    0.00936
 20 Pd   -0.00330   -0.00330   -0.02156
 21 Pd    0.00039    0.00927   -0.00526
 22 Pd   -0.00419    0.00482    0.00737
 23 Pd   -0.00494   -0.00207    0.02423
 24 Pd   -0.01314   -0.01149   -0.00096
 25 Pd   -0.00672    0.02395    0.01862
 26 Pd   -0.00654    0.00681    0.00018
 27 Pd    0.00636   -0.00993   -0.01677
 28 Pd   -0.00295   -0.00477   -0.03362
 29 Pd    0.00780    0.00506   -0.01679
 30 Au    0.00105    0.00077   -0.03557
 31 Pd   -0.00140   -0.00721   -0.02632
 32 Pd   -0.00903   -0.00339   -0.01123
 33 Pd    0.00247    0.00336   -0.00106
 34 Au   -0.01455    0.00619    0.04428
 35 Pd    0.00380   -0.01999    0.02200
 36 Pd   -0.00317   -0.00403    0.01414
 37 Pd   -0.01526    0.00920    0.01499
 38 Au    0.00299   -0.00271   -0.00441
 39 Pd   -0.00032   -0.00203   -0.00431

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.903    15.903   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     64.524    64.524   1.3% ||
Hamiltonian:                                 9.898     0.053   0.0% |
 Atomic:                                     2.880     2.289   0.0% |
  XC Correction:                             0.591     0.591   0.0% |
 Calculate atomic Hamiltonians:              4.308     4.308   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.032     0.032   0.0% |
 XC 3D grid:                                 2.622     2.622   0.1% |
LCAO initialization:                        58.554     0.298   0.0% |
 LCAO eigensolver:                           5.220     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.224     0.224   0.0% |
  Potential matrix:                          4.918     4.918   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              51.998    51.998   1.1% |
 Set positions (LCAO WFS):                   1.038     0.201   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.586     0.586   0.0% |
  ST tci:                                    0.193     0.193   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.629     0.629   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                4713.812   484.400   9.9% |---|
 Davidson:                                3630.653   696.171  14.2% |-----|
  Apply H:                                 362.568   353.911   7.2% |--|
   HMM T:                                    8.657     8.657   0.2% |
  Subspace diag:                           634.049     0.029   0.0% |
   calc_h_matrix:                          467.270   107.268   2.2% ||
    Apply H:                               360.003   350.800   7.2% |--|
     HMM T:                                  9.203     9.203   0.2% |
   diagonalize:                             14.349    14.349   0.3% |
   rotate_psi:                             152.401   152.401   3.1% ||
  calc. matrices:                         1351.088   642.597  13.1% |----|
   Apply H:                                708.491   690.591  14.1% |-----|
    HMM T:                                  17.900    17.900   0.4% |
  diagonalize:                             304.500   304.500   6.2% |-|
  rotate_psi:                              282.276   282.276   5.8% |-|
 Density:                                  376.687     0.006   0.0% |
  Atomic density matrices:                   1.028     1.028   0.0% |
  Mix:                                     138.516   138.516   2.8% ||
  Multipole moments:                         0.076     0.076   0.0% |
  Pseudo density:                          237.062   237.057   4.8% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              209.146     1.179   0.0% |
  Atomic:                                   43.446    30.047   0.6% |
   XC Correction:                           13.399    13.399   0.3% |
  Calculate atomic Hamiltonians:           104.173   104.173   2.1% ||
  Communicate:                               0.104     0.104   0.0% |
  Poisson:                                   0.754     0.754   0.0% |
  XC 3D grid:                               59.490    59.490   1.2% |
 Orthonormalize:                            12.927     0.002   0.0% |
  calc_s_matrix:                             2.325     2.325   0.0% |
  inverse-cholesky:                          0.206     0.206   0.0% |
  projections:                               7.118     7.118   0.1% |
  rotate_psi_s:                              3.277     3.277   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      27.220    27.220   0.6% |
-------------------------------------------------------------------
Total:                                              4890.568 100.0%

Memory usage: 1.03 GiB
Date: Mon Mar 27 09:42:17 2023
