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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 10:54:58 2023
Arch:   x86_64
Pid:    91367
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: -9041063.528220

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: 184.62 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Au     Pd Au     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Au Pd     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   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 Au     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 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 Pd     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 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     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 Au     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 Au     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 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Pd     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 10:56:51  -153.546602
iter:   2 10:57:30  -144.234914  -1.23  -1.20
iter:   3 10:58:08  -147.078693  -1.52  -1.27
iter:   4 10:58:48  -147.236288  -1.30  -1.26
iter:   5 10:59:28  -134.312499  -0.74  -1.28
iter:   6 11:00:06  -126.932516  -1.43  -1.56
iter:   7 11:00:44  -120.758755  -1.76  -1.74
iter:   8 11:01:22  -119.004556  -2.00  -1.82
iter:   9 11:02:01  -119.265610  -2.28  -1.96
iter:  10 11:02:40  -118.474735  -2.61  -2.02
iter:  11 11:03:18  -118.265174  -3.24  -2.15
iter:  12 11:03:57  -118.040764  -2.67  -2.18
iter:  13 11:04:36  -118.044013c -2.98  -2.31
iter:  14 11:05:15  -117.871843c -3.02  -2.30
iter:  15 11:05:53  -117.843179c -3.75  -2.42
iter:  16 11:06:32  -117.943860c -3.61  -2.47
iter:  17 11:07:10  -117.815150c -3.43  -2.44
iter:  18 11:07:50  -117.812370c -4.06  -2.66
iter:  19 11:08:27  -117.808135c -4.18  -2.76
iter:  20 11:09:06  -117.804079c -4.22  -2.94
iter:  21 11:09:44  -117.796846c -4.74  -3.09
iter:  22 11:10:23  -117.794675c -4.91  -3.36
iter:  23 11:11:00  -117.794653c -5.21  -3.66
iter:  24 11:11:39  -117.794662c -5.88  -3.82
iter:  25 11:12:17  -117.795099c -6.02  -3.86
iter:  26 11:12:57  -117.794681c -6.01  -3.80
iter:  27 11:13:34  -117.794723c -6.52  -4.22c
iter:  28 11:14:13  -117.794639c -6.96  -4.36c
iter:  29 11:14:48  -117.794659c -7.45c -4.36c

Converged after 29 iterations.

Dipole moment: (-3.942319, -0.223259, 0.037924) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -194.779660
Potential:      +22.393593
External:        +0.000000
XC:             +58.519498
Entropy (-ST):   -2.239518
Local:           -2.808332
--------------------------
Free energy:   -118.914417
Extrapolated:  -117.794659

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35609    1.47252
  0   304     -0.33075    1.36842
  0   305     -0.30924    1.27201
  0   306     -0.27186    1.09190

  1   303     -0.28739    1.16816
  1   304     -0.26654    1.06544
  1   305     -0.25891    1.02740
  1   306     -0.21025    0.78740


Fermi level: -0.25343

No gap

Forces in eV/Ang:
  0 Pd    0.07801    0.09710    0.19047
  1 Pd   -0.12813   -0.00204    0.13292
  2 Pd    0.12802   -0.12275   -0.05980
  3 Pd   -0.11592   -0.10257   -0.05052
  4 Pd   -0.00580   -0.00111   -0.05479
  5 Pd   -0.26141    0.02076   -0.08509
  6 Pd    0.00063   -0.15338   -0.36280
  7 Pd   -0.28047   -0.25232   -0.09761
  8 Pd   -0.04824   -0.18890   -0.16730
  9 Au   -0.13409   -0.32839    0.61167
 10 Pd    0.20027   -0.08369    0.07671
 11 Pd    0.01295   -0.00649    0.25903
 12 Pd    0.27638    0.11177    0.08219
 13 Pd   -0.11745    0.12258   -0.11073
 14 Pd    0.14364   -0.01870    0.13065
 15 Pd    0.00593    0.01773    0.00113
 16 Pd   -0.02928    0.16669   -0.14260
 17 Pd    0.01660    0.28850   -0.33072
 18 Au   -0.33839    0.26447    0.42463
 19 Pd    0.04117    0.14236    0.01779
 20 Au    0.12768    0.10204   -0.34630
 21 Pd   -0.07082   -0.04503    0.07252
 22 Pd    0.13180   -0.12916   -0.01619
 23 Au   -0.17545   -0.16754   -0.13908
 24 Pd    0.11502    0.03608    0.03658
 25 Pd    0.01217   -0.26351   -0.03622
 26 Pd    0.23309   -0.11663    0.09719
 27 Au    0.00114    0.18477   -0.46334
 28 Pd    0.27764   -0.26988   -0.18424
 29 Au    0.04887   -0.43740    0.50086
 30 Au    0.17245   -0.04282    0.48707
 31 Pd   -0.19187    0.04892   -0.05539
 32 Au   -0.01029    0.17641   -0.48700
 33 Pd   -0.28068    0.11636    0.05303
 34 Au    0.16472   -0.04150    0.05893
 35 Pd   -0.10557    0.24400    0.12355
 36 Pd   -0.01571    0.14082    0.11509
 37 Pd    0.02817   -0.13965   -0.11359
 38 Pd    0.00286    0.27768   -0.05717
 39 Pd    0.13414    0.30562    0.14905
 40 Pd   -0.03327    0.04469   -0.17324

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996010    0.009710   10.019047    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980844    2.005243   10.013292    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001011    1.993172   11.999468    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982065   -0.010257   12.000396    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987629   -0.000111   14.005416    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.967515    2.007523   14.002386    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988272    1.990110   15.980062    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.965610   -0.025232   16.006581    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983385   -0.018890   18.005059    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.980247    1.972608   18.082957    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008236    4.002526   10.007671    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994952    6.015693   10.025903    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.015847    6.027519   12.013666    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981911    4.023152   11.994374    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002574    4.009025   14.023959    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994249    6.018115   14.011008    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985281    6.033011   16.002082    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995316    4.039745   15.983270    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.954370    4.037342   18.064252    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.997773    6.030578   18.023569    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.006424    4.021099   19.992607    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.992022   -0.004503   10.007252    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.995942    1.992531    9.998381    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.981559    1.988693   11.991540    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994263    0.003608   12.009106    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000321   -0.026351   14.007273    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.006071    1.993785   14.020614    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999218    2.023925   15.970008    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.010526   -0.026988   15.997919    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.003991   -0.043740   18.071876    ( 0.0000,  0.0000,  0.0000)
  30 Au     1.000007    2.001165   18.070497    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.979916    4.015787    9.994461    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.981733    6.033984    9.951300    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.971036    6.027979   12.010751    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999233    4.006744   12.011341    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.988547    4.035294   14.023249    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981191    6.030424   14.022403    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001920    6.002377   16.004983    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983047    4.038663   16.010625    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012517    4.041457   18.036694    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.979435    6.020811   18.004466    ( 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 11:15:43  -125.881374  -1.44
iter:   2 11:16:27  -157.239488  -1.22  -1.78
iter:   3 11:17:12  -121.109924  -1.88  -1.45
iter:   4 11:17:55  -119.003398  -2.15  -2.01
iter:   5 11:18:38  -118.400181  -3.06  -2.18
iter:   6 11:19:22  -118.203144  -3.15  -2.35
iter:   7 11:20:05  -118.095060c -3.66  -2.48
iter:   8 11:20:48  -118.040600c -3.37  -2.64
iter:   9 11:21:31  -118.029608c -3.98  -2.88
iter:  10 11:22:14  -118.027358c -4.51  -3.00
iter:  11 11:22:57  -118.023467c -4.81  -3.07
iter:  12 11:23:40  -118.023538c -4.51  -3.17
iter:  13 11:24:24  -118.026941c -4.86  -3.30
iter:  14 11:25:08  -118.022550c -5.34  -3.26
iter:  15 11:25:51  -118.021898c -5.26  -3.48
iter:  16 11:26:34  -118.021445c -5.48  -3.65
iter:  17 11:27:18  -118.021605c -5.44  -3.72
iter:  18 11:28:01  -118.021406c -6.13  -3.81
iter:  19 11:28:46  -118.021193c -6.11  -3.91
iter:  20 11:29:29  -118.021271c -6.69  -4.01c
iter:  21 11:30:13  -118.021077c -6.48  -4.03c
iter:  22 11:30:57  -118.021145c -6.94  -4.29c
iter:  23 11:31:40  -118.021098c -7.03  -4.34c
iter:  24 11:32:24  -118.021155c -7.23  -4.42c
iter:  25 11:33:08  -118.021181c -7.21  -4.53c
iter:  26 11:33:52  -118.021146c -7.31  -4.58c
iter:  27 11:34:35  -118.021168c -7.28  -4.39c
iter:  28 11:35:19  -118.021149c -7.79c -4.78c

Converged after 28 iterations.

Dipole moment: (-3.413248, 6.271400, 0.035322) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -204.077755
Potential:      +30.415911
External:        +0.000000
XC:             +59.597252
Entropy (-ST):   -2.240704
Local:           -2.836205
--------------------------
Free energy:   -119.141501
Extrapolated:  -118.021149

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35573    1.44279
  0   304     -0.33923    1.37409
  0   305     -0.30832    1.23420
  0   306     -0.28072    1.10031

  1   303     -0.29569    1.17371
  1   304     -0.27129    1.05341
  1   305     -0.26469    1.02046
  1   306     -0.21099    0.75696


Fermi level: -0.26059

No gap

Forces in eV/Ang:
  0 Pd    0.04339    0.02341    0.04051
  1 Pd   -0.08020   -0.01126   -0.00351
  2 Pd    0.02499   -0.01068    0.01511
  3 Pd   -0.02937   -0.00270    0.04293
  4 Pd    0.03319   -0.04941   -0.13021
  5 Pd   -0.02699   -0.03139   -0.10663
  6 Pd    0.04745    0.08316    0.12526
  7 Pd    0.08856    0.02238    0.05727
  8 Pd   -0.05972   -0.11472   -0.05693
  9 Au   -0.00364   -0.17887    0.06896
 10 Pd    0.05986   -0.00218    0.02427
 11 Pd   -0.00715    0.01301    0.04850
 12 Pd   -0.06163   -0.00524    0.01080
 13 Pd   -0.00515   -0.00156    0.02180
 14 Pd    0.00371    0.05173   -0.00266
 15 Pd   -0.03391    0.05299   -0.03875
 16 Pd    0.03969   -0.07331   -0.03518
 17 Pd   -0.11178   -0.00729    0.16403
 18 Au   -0.09905    0.08961    0.08508
 19 Pd   -0.03583    0.06046   -0.02839
 20 Au    0.11180    0.11499   -0.15781
 21 Pd   -0.04172   -0.04778   -0.00050
 22 Pd    0.06321   -0.04870    0.01254
 23 Au    0.00646    0.04301    0.07975
 24 Pd    0.02069   -0.06425   -0.01832
 25 Pd   -0.03237   -0.03054    0.00048
 26 Pd    0.01582    0.00043   -0.07299
 27 Au   -0.04215   -0.12334    0.19258
 28 Pd   -0.08512    0.05510    0.06516
 29 Au    0.07176   -0.04117    0.07887
 30 Au   -0.04573   -0.09942    0.07049
 31 Pd   -0.04323    0.04635    0.02723
 32 Au    0.01257    0.02824   -0.15995
 33 Pd    0.06497   -0.02472   -0.04034
 34 Au   -0.01646    0.08624   -0.02362
 35 Pd    0.02479    0.05541   -0.20381
 36 Pd    0.03270   -0.01052   -0.14098
 37 Pd   -0.03061    0.06793    0.01573
 38 Pd    0.07170   -0.02005    0.05156
 39 Pd    0.08367    0.03736   -0.03888
 40 Pd   -0.02130    0.06918   -0.05073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001598    0.013473   10.025866    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.970733    2.004041   10.014735    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.005361    1.990387   12.000230    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.977423   -0.011936   12.004187    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991012   -0.005280   13.991087    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.961141    2.004532   13.990104    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.993231    1.996697   15.988190    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.971030   -0.026332   16.011226    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976499   -0.033429   17.996843    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.978042    1.949479   18.098478    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.017207    4.001160   10.011247    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994382    6.016961   10.034489    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.013180    6.028494   12.015911    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979775    4.024658   11.995141    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004916    4.014167   14.025460    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990792    6.023884   14.006981    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989022    6.027633   15.996471    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983882    4.042912   15.995879    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.939431    4.050291   18.078908    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994596    6.038823   18.020849    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.019825    4.034483   19.971431    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986705   -0.010101   10.008188    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.004330    1.985693    9.999470    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.979844    1.990899   11.997966    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.997988   -0.002603   12.007693    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997111   -0.033124   14.006830    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.010894    1.992242   14.014322    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.994836    2.013574   15.983789    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.005427   -0.024914   16.002208    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.012142   -0.053989   18.086922    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.997584    1.990211   18.084481    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.972795    4.021287    9.996548    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982904    6.039331    9.927985    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.973992    6.026984   12.007265    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999759    4.015175   12.009680    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.989696    4.044396   14.003671    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984388    6.031243   14.009263    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999110    6.007562   16.005078    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.990565    4.040351   16.015225    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023072    4.049515   18.034667    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.976760    6.028636   17.996816    ( 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 11:36:42  -118.666913  -2.40
iter:   2 11:37:42  -122.938995  -2.32  -2.35
iter:   3 11:38:38  -118.198224  -2.74  -1.92
iter:   4 11:39:38  -118.090385  -3.44  -2.66
iter:   5 11:40:24  -118.073006c -4.35  -2.91
iter:   6 11:41:06  -118.070586c -4.45  -3.13
iter:   7 11:41:51  -118.066976c -4.40  -3.15
iter:   8 11:42:37  -118.064427c -4.91  -3.31
iter:   9 11:43:23  -118.063957c -5.49  -3.49
iter:  10 11:44:09  -118.064789c -5.65  -3.59
iter:  11 11:44:56  -118.063824c -5.48  -3.58
iter:  12 11:45:42  -118.063806c -5.87  -3.82
iter:  13 11:46:28  -118.063561c -6.06  -3.94
iter:  14 11:47:14  -118.063569c -6.48  -4.10c
iter:  15 11:48:00  -118.063388c -6.10  -3.99
iter:  16 11:48:47  -118.063348c -6.81  -4.41c
iter:  17 11:49:34  -118.063406c -7.16  -4.38c
iter:  18 11:50:21  -118.063410c -7.51c -4.51c

Converged after 18 iterations.

Dipole moment: (-3.229161, 8.315271, 0.030813) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -205.158362
Potential:      +31.268912
External:        +0.000000
XC:             +59.782834
Entropy (-ST):   -2.236187
Local:           -2.838701
--------------------------
Free energy:   -119.181503
Extrapolated:  -118.063410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35720    1.43862
  0   304     -0.34391    1.38341
  0   305     -0.30865    1.22388
  0   306     -0.28256    1.09699

  1   303     -0.29890    1.17711
  1   304     -0.27343    1.05159
  1   305     -0.27086    1.03878
  1   306     -0.21413    0.75995


Fermi level: -0.26310

No gap

Forces in eV/Ang:
  0 Pd    0.02468   -0.01555    0.00032
  1 Pd   -0.00898   -0.01288    0.00192
  2 Pd   -0.04196    0.04477    0.01824
  3 Pd    0.04416    0.00369    0.00204
  4 Pd   -0.00924    0.00384    0.03534
  5 Pd    0.03405    0.01155    0.03715
  6 Pd    0.01956    0.02399    0.09145
  7 Pd    0.03270    0.04568    0.01234
  8 Pd   -0.04220   -0.07382   -0.03548
  9 Au   -0.01873   -0.06949    0.05311
 10 Pd    0.00813    0.02101    0.01791
 11 Pd   -0.02080    0.01673    0.01752
 12 Pd   -0.06108   -0.03656   -0.05811
 13 Pd   -0.00566   -0.00103    0.02420
 14 Pd   -0.00656    0.00592   -0.01960
 15 Pd    0.00315   -0.00500   -0.00107
 16 Pd   -0.00599   -0.00655   -0.04276
 17 Pd    0.01421   -0.07300    0.10094
 18 Au   -0.04153    0.00920    0.07740
 19 Pd   -0.03012    0.04450   -0.02493
 20 Au    0.08898    0.07623   -0.10911
 21 Pd   -0.03284   -0.00287    0.02808
 22 Pd    0.01783   -0.01615    0.04992
 23 Au    0.04079   -0.00008   -0.01248
 24 Pd   -0.03505   -0.02720   -0.05302
 25 Pd   -0.00064    0.02610   -0.00101
 26 Pd   -0.02272    0.01055    0.00722
 27 Au   -0.03429    0.02177    0.05084
 28 Pd   -0.02463    0.05383   -0.03656
 29 Au    0.02565   -0.01114    0.08017
 30 Au   -0.01377   -0.04372    0.03424
 31 Pd   -0.01070    0.01274    0.03157
 32 Au    0.02828    0.00170   -0.09316
 33 Pd    0.05708    0.01394   -0.06061
 34 Au    0.01669    0.01864   -0.10369
 35 Pd   -0.01534   -0.03777    0.03730
 36 Pd    0.00979    0.00616   -0.01177
 37 Pd   -0.01184   -0.00557   -0.03776
 38 Pd   -0.02355   -0.06417   -0.01070
 39 Pd    0.05662   -0.00950   -0.07451
 40 Pd   -0.00063    0.03273   -0.02051

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.008194    0.013568   10.030193    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.963974    2.001623   10.016440    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002129    1.994785   12.002857    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980900   -0.012777   12.005973    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991247   -0.007165   13.989100    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.961535    2.004896   13.989166    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998361    2.002353   16.003029    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976663   -0.021747   16.014620    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966957   -0.051886   17.986962    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.973569    1.926817   18.116829    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.023717    4.003048   10.015922    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991214    6.019913   10.042495    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.004760    6.024357   12.009122    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977297    4.025913   11.998334    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005892    4.017322   14.024102    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989653    6.025980   14.004942    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989757    6.025115   15.986913    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980635    4.035596   16.014361    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.924557    4.059188   18.099265    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989030    6.049866   18.016108    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.039566    4.052249   19.943919    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.979111   -0.013395   10.013054    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.011567    1.979439   10.007027    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.983878    1.990975   11.998412    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995377   -0.009205   11.999655    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.995580   -0.034067   14.006273    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.011231    1.992366   14.012949    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.987881    2.012871   15.994907    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.001082   -0.017771   15.997950    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.019916   -0.062875   18.108291    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.995454    1.978570   18.098706    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.966833    4.025970   10.001728    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.987440    6.043084    9.900953    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.981953    6.029169   11.997260    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.003326    4.021566   11.994406    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.987445    4.044653   14.000508    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.987201    6.033308   14.002060    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.996256    6.008410   15.999079    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.990745    4.033541   16.015532    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036886    4.053673   18.023905    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.975225    6.037245   17.989307    ( 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 11:51:32  -118.436838  -2.54
iter:   2 11:52:19  -122.020266  -2.40  -2.42
iter:   3 11:53:05  -118.231460  -2.83  -1.97
iter:   4 11:53:51  -118.098306  -3.60  -2.67
iter:   5 11:54:37  -118.096450c -4.27  -3.13
iter:   6 11:55:24  -118.091786c -4.66  -3.14
iter:   7 11:56:10  -118.091169c -4.88  -3.36
iter:   8 11:56:57  -118.089962c -5.10  -3.43
iter:   9 11:57:43  -118.089892c -5.41  -3.66
iter:  10 11:58:29  -118.090770c -5.66  -3.69
iter:  11 11:59:16  -118.089487c -5.59  -3.64
iter:  12 12:00:02  -118.089455c -6.02  -3.94
iter:  13 12:00:49  -118.089465c -6.54  -4.14c
iter:  14 12:01:35  -118.089433c -6.38  -4.09c
iter:  15 12:02:22  -118.089395c -6.56  -4.32c
iter:  16 12:03:09  -118.089323c -7.04  -4.46c
iter:  17 12:03:55  -118.089323c -7.44c -4.70c

Converged after 17 iterations.

Dipole moment: (-3.055481, 9.594741, 0.026609) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -205.796212
Potential:      +31.742321
External:        +0.000000
XC:             +59.906922
Entropy (-ST):   -2.231206
Local:           -2.826751
--------------------------
Free energy:   -119.204927
Extrapolated:  -118.089323

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36198    1.44433
  0   304     -0.34674    1.38119
  0   305     -0.31161    1.22205
  0   306     -0.28516    1.09328

  1   303     -0.30149    1.17343
  1   304     -0.27692    1.05228
  1   305     -0.27485    1.04198
  1   306     -0.21871    0.76572


Fermi level: -0.26645

No gap

Forces in eV/Ang:
  0 Pd    0.00979   -0.01671   -0.01516
  1 Pd    0.02464    0.00069    0.01231
  2 Pd   -0.02146    0.00222    0.03884
  3 Pd    0.00560    0.01580    0.02488
  4 Pd   -0.00864    0.04163    0.03903
  5 Pd    0.01600    0.01792    0.05409
  6 Pd   -0.01518    0.00274    0.04217
  7 Pd    0.00456    0.02347   -0.00322
  8 Pd   -0.02323   -0.01464   -0.00711
  9 Au   -0.02347   -0.00744    0.04468
 10 Pd    0.00100    0.01285   -0.03514
 11 Pd   -0.01732    0.00445   -0.01498
 12 Pd   -0.01262    0.01377   -0.02661
 13 Pd    0.02541   -0.00627    0.02676
 14 Pd   -0.01187   -0.02649    0.00442
 15 Pd    0.01658   -0.03489    0.00708
 16 Pd   -0.01786   -0.01995   -0.01466
 17 Pd    0.00705   -0.03524    0.04791
 18 Au   -0.01707   -0.02671    0.01729
 19 Pd   -0.00226    0.02697   -0.04647
 20 Au    0.07137    0.03505   -0.03221
 21 Pd   -0.00898    0.01805   -0.01114
 22 Pd   -0.00414   -0.00470    0.00960
 23 Au    0.02310    0.01719   -0.01831
 24 Pd   -0.00972   -0.00248   -0.02414
 25 Pd    0.01582    0.03688   -0.00973
 26 Pd   -0.01863    0.02500    0.01403
 27 Au    0.00411    0.01351    0.00931
 28 Pd   -0.02237    0.03509   -0.04059
 29 Au   -0.01160    0.00834    0.03507
 30 Au    0.00948   -0.01085    0.00507
 31 Pd   -0.00243   -0.00699    0.00190
 32 Au    0.01420   -0.00198   -0.06018
 33 Pd    0.03098   -0.01258   -0.00024
 34 Au   -0.03407   -0.00946   -0.02605
 35 Pd    0.00409   -0.03280    0.04707
 36 Pd   -0.02538   -0.01991    0.02173
 37 Pd    0.00117   -0.00109   -0.02005
 38 Pd   -0.00515   -0.03858   -0.01945
 39 Pd    0.03666   -0.01233   -0.05715
 40 Pd   -0.00141   -0.01203   -0.02709

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.012943    0.012065   10.030939    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.963240    2.000753   10.019244    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999137    1.995587   12.009579    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981512   -0.011130   12.011087    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990815   -0.002664   13.990943    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.962294    2.007003   13.994036    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998712    2.005799   16.015192    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979982   -0.017408   16.016116    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.959066   -0.062963   17.980978    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.968118    1.913453   18.133024    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.028038    4.005115   10.012876    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.987583    6.021717   10.044795    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000092    6.025596   12.003804    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979805    4.025796   12.003350    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005072    4.015437   14.024862    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991008    6.022712   14.004470    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988142    6.020265   15.980528    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978062    4.029238   16.029520    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.913894    4.061019   18.111525    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986391    6.059156   18.007132    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.059226    4.065850   19.925902    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.974272   -0.012987   10.013043    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.015116    1.975207   10.010859    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.987929    1.993959   11.997188    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994169   -0.012898   11.993439    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996774   -0.030638   14.004511    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.009886    1.995692   14.013260    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.985486    2.012404   16.002325    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995519   -0.010216   15.991486    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.022362   -0.066985   18.123678    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.995858    1.970984   18.107285    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.962901    4.027602   10.003928    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.991133    6.045288    9.878217    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989323    6.027762   11.993607    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999481    4.023927   11.985815    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.987602    4.042184   14.002139    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984924    6.031218   14.000261    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994978    6.009596   15.994279    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.991819    4.026460   16.013736    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.048964    4.055198   18.011902    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.973908    6.039780   17.981114    ( 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 12:05:06  -118.180299  -2.81
iter:   2 12:05:53  -119.305694  -3.00  -2.75
iter:   3 12:06:39  -118.124812  -3.36  -2.18
iter:   4 12:07:26  -118.102508  -4.20  -3.01
iter:   5 12:08:11  -118.101321c -4.85  -3.33
iter:   6 12:08:57  -118.100207c -4.88  -3.39
iter:   7 12:09:44  -118.100127c -5.25  -3.60
iter:   8 12:10:29  -118.100112c -5.64  -3.73
iter:   9 12:11:15  -118.100782c -5.71  -3.74
iter:  10 12:12:01  -118.099726c -5.85  -3.69
iter:  11 12:12:47  -118.099696c -6.21  -4.06c
iter:  12 12:13:34  -118.099722c -6.58  -4.15c
iter:  13 12:14:21  -118.099696c -6.63  -4.20c
iter:  14 12:15:08  -118.099685c -6.76  -4.36c
iter:  15 12:15:54  -118.099665c -7.08  -4.49c
iter:  16 12:16:41  -118.099643c -7.21  -4.57c
iter:  17 12:17:27  -118.099621c -7.44c -4.71c

Converged after 17 iterations.

Dipole moment: (-2.962638, 9.482830, 0.023157) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -206.496623
Potential:      +32.290551
External:        +0.000000
XC:             +60.044177
Entropy (-ST):   -2.227260
Local:           -2.824097
--------------------------
Free energy:   -119.213250
Extrapolated:  -118.099621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36679    1.45156
  0   304     -0.34969    1.38095
  0   305     -0.31550    1.22625
  0   306     -0.28720    1.08847

  1   303     -0.30373    1.16972
  1   304     -0.27979    1.05162
  1   305     -0.27603    1.03285
  1   306     -0.22267    0.77024


Fermi level: -0.26946

No gap

Forces in eV/Ang:
  0 Pd    0.00109    0.00179   -0.01447
  1 Pd    0.01920    0.00758    0.02234
  2 Pd   -0.00243    0.00812    0.00136
  3 Pd    0.00834    0.00718    0.01994
  4 Pd   -0.01268    0.01086    0.04239
  5 Pd    0.01399    0.01832    0.04651
  6 Pd   -0.01861   -0.01599    0.00223
  7 Pd   -0.01880    0.00494   -0.01734
  8 Pd   -0.00389    0.02114    0.00370
  9 Au   -0.01785    0.01835    0.02460
 10 Pd   -0.00965   -0.00478   -0.01430
 11 Pd    0.00673   -0.00126   -0.00884
 12 Pd    0.00343    0.00092    0.02001
 13 Pd    0.00106   -0.00122    0.00509
 14 Pd   -0.00968   -0.01893    0.00065
 15 Pd    0.00468   -0.01993    0.01984
 16 Pd   -0.01600    0.00251   -0.00121
 17 Pd    0.00685   -0.01042    0.00071
 18 Au    0.02331   -0.02590   -0.00066
 19 Pd    0.00614   -0.01051   -0.03292
 20 Au    0.04670    0.01723   -0.00193
 21 Pd    0.00375    0.01082   -0.01195
 22 Pd   -0.00257    0.00705   -0.01556
 23 Au   -0.00673   -0.00761   -0.00431
 24 Pd    0.00012    0.00483    0.00512
 25 Pd    0.00698    0.02308   -0.01378
 26 Pd   -0.01268    0.01657    0.01010
 27 Au    0.00466    0.00037    0.00107
 28 Pd   -0.00290   -0.00568   -0.01269
 29 Au   -0.01818    0.01978   -0.00273
 30 Au    0.00789   -0.00040   -0.00198
 31 Pd    0.00225   -0.00374   -0.02433
 32 Au   -0.00290   -0.00652   -0.01390
 33 Pd   -0.01134    0.00462    0.01153
 34 Au    0.01026   -0.00074   -0.00218
 35 Pd    0.00023   -0.02662    0.05688
 36 Pd   -0.00828   -0.00998    0.02800
 37 Pd    0.00551    0.00757   -0.00492
 38 Pd    0.00283   -0.00927   -0.01666
 39 Pd    0.00600   -0.01319   -0.01906
 40 Pd   -0.00539   -0.02174   -0.02846

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.014093    0.012132   10.029512    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.964934    2.001433   10.022257    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998446    1.996693   12.010960    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982488   -0.009977   12.014583    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989457   -0.000971   13.995461    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.964048    2.009306   13.999700    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996880    2.005091   16.018462    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979023   -0.015828   16.014730    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.956946   -0.062930   17.980147    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.965158    1.912439   18.138718    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.027884    4.004920   10.010819    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.987734    6.021954   10.044312    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999174    6.025795   12.005323    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980358    4.025559   12.004972    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003740    4.013239   14.024968    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991558    6.020157   14.006493    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986256    6.019215   15.979177    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977727    4.026750   16.033334    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.914445    4.058700   18.113801    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986425    6.059750   18.001575    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.068641    4.070823   19.921860    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.973685   -0.011930   10.011598    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.015739    1.975101   10.009745    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.987934    1.993903   11.997066    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994049   -0.013372   11.992882    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997576   -0.027402   14.002614    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.008141    1.998259   14.013985    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.985359    2.011482   16.005165    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993571   -0.009151   15.989442    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.021056   -0.065354   18.126134    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.996466    1.969064   18.108664    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.962344    4.027706   10.001618    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.991485    6.044966    9.872062    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989758    6.027871   11.994066    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999897    4.024814   11.983938    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.987862    4.038850   14.007771    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983803    6.029561   14.002307    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995206    6.011197   15.993064    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.992783    4.023917   16.011832    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.052128    4.053965   18.007342    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.972934    6.038055   17.976163    ( 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 12:18:39  -118.127237  -3.50
iter:   2 12:19:25  -118.411465  -3.63  -2.99
iter:   3 12:20:10  -118.107856c -3.94  -2.47
iter:   4 12:21:26  -118.103396  -5.16  -3.25
iter:   5 12:22:22  -118.103038c -5.44  -3.58
iter:   6 12:23:11  -118.102666c -5.70  -3.64
iter:   7 12:23:59  -118.102580c -5.79  -3.81
iter:   8 12:24:48  -118.102574c -6.15  -3.93
iter:   9 12:25:37  -118.102532c -6.51  -4.14c
iter:  10 12:26:24  -118.102564c -6.54  -4.16c
iter:  11 12:27:12  -118.102507c -6.99  -4.30c
iter:  12 12:28:01  -118.102465c -7.15  -4.43c
iter:  13 12:28:49  -118.102466c -7.30  -4.58c
iter:  14 12:29:38  -118.102427c -7.34  -4.65c
iter:  15 12:30:27  -118.102438c -7.87c -4.91c

Converged after 15 iterations.

Dipole moment: (-2.966220, 8.980290, 0.024687) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -206.756878
Potential:      +32.507033
External:        +0.000000
XC:             +60.087199
Entropy (-ST):   -2.226636
Local:           -2.826474
--------------------------
Free energy:   -119.215756
Extrapolated:  -118.102438

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36879    1.45651
  0   304     -0.35072    1.38214
  0   305     -0.31649    1.22736
  0   306     -0.28734    1.08546

  1   303     -0.30379    1.16632
  1   304     -0.27900    1.04395
  1   305     -0.27572    1.02754
  1   306     -0.22377    0.77190


Fermi level: -0.27021

No gap

Forces in eV/Ang:
  0 Pd    0.00199    0.00146   -0.00289
  1 Pd    0.00818    0.00513    0.01084
  2 Pd    0.00535   -0.00459    0.00036
  3 Pd   -0.00992   -0.00120    0.01123
  4 Pd   -0.00538    0.00599    0.00726
  5 Pd   -0.00406    0.00827    0.01329
  6 Pd   -0.01250   -0.00906   -0.00346
  7 Pd   -0.01187   -0.00111   -0.00679
  8 Pd   -0.00293    0.00923    0.00054
  9 Au   -0.01114    0.01405    0.00936
 10 Pd   -0.00324   -0.00128   -0.00826
 11 Pd    0.00392    0.00022   -0.00026
 12 Pd    0.00970    0.00676    0.01136
 13 Pd    0.00029    0.00480    0.00033
 14 Pd    0.00254   -0.00918    0.00106
 15 Pd    0.00050   -0.00856    0.01117
 16 Pd   -0.00384   -0.00046    0.00264
 17 Pd   -0.00272   -0.00267   -0.00603
 18 Au    0.02053   -0.01509   -0.00452
 19 Pd    0.00312   -0.00552   -0.02870
 20 Au    0.03154    0.01391    0.00763
 21 Pd    0.00632    0.00367   -0.00743
 22 Pd   -0.00323    0.00556   -0.01398
 23 Au    0.00113    0.00631   -0.00664
 24 Pd    0.00735    0.00077   -0.00005
 25 Pd    0.00154    0.00365   -0.00363
 26 Pd   -0.00408    0.00220   -0.00241
 27 Au    0.00302   -0.01190    0.01025
 28 Pd   -0.00398   -0.00527   -0.00026
 29 Au   -0.01119    0.00973   -0.01196
 30 Au    0.00292    0.00428    0.00203
 31 Pd    0.00448   -0.00115   -0.01751
 32 Au   -0.00451   -0.00198    0.00460
 33 Pd   -0.00831   -0.00354    0.00699
 34 Au   -0.00372    0.00312   -0.00234
 35 Pd   -0.00001   -0.00657    0.01577
 36 Pd   -0.00796   -0.00256    0.00315
 37 Pd   -0.00160    0.01078   -0.00576
 38 Pd    0.00622   -0.00624    0.00113
 39 Pd    0.00866   -0.01205   -0.01392
 40 Pd   -0.00368   -0.01107   -0.01836

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.028    18.027   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.663    88.663   1.5% ||
Hamiltonian:                                13.390     0.064   0.0% |
 Atomic:                                     3.179     2.364   0.0% |
  XC Correction:                             0.816     0.816   0.0% |
 Calculate atomic Hamiltonians:              6.899     6.899   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 3.195     3.195   0.1% |
LCAO initialization:                        67.422     0.380   0.0% |
 LCAO eigensolver:                           5.716     0.001   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.282     0.282   0.0% |
  Potential matrix:                          5.335     5.335   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              60.078    60.078   1.0% |
 Set positions (LCAO WFS):                   1.249     0.252   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.701     0.701   0.0% |
  ST tci:                                    0.229     0.229   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.416     0.416   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                5524.443   110.135   1.9% ||
 Davidson:                                4722.841   942.419  16.4% |------|
  Apply H:                                 470.187   458.755   8.0% |--|
   HMM T:                                   11.432    11.432   0.2% |
  Subspace diag:                           827.007     0.035   0.0% |
   calc_h_matrix:                          598.230   125.107   2.2% ||
    Apply H:                               473.122   461.427   8.0% |--|
     HMM T:                                 11.696    11.696   0.2% |
   diagonalize:                             31.945    31.945   0.6% |
   rotate_psi:                             196.798   196.798   3.4% ||
  calc. matrices:                         1703.821   761.670  13.3% |----|
   Apply H:                                942.151   919.285  16.0% |-----|
    HMM T:                                  22.866    22.866   0.4% |
  diagonalize:                             413.162   413.162   7.2% |--|
  rotate_psi:                              366.245   366.245   6.4% |--|
 Density:                                  424.262     0.007   0.0% |
  Atomic density matrices:                   1.363     1.363   0.0% |
  Mix:                                     170.396   170.396   3.0% ||
  Multipole moments:                         0.096     0.096   0.0% |
  Pseudo density:                          252.401   252.394   4.4% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              249.380     1.380   0.0% |
  Atomic:                                   40.832    23.709   0.4% |
   XC Correction:                           17.122    17.122   0.3% |
  Calculate atomic Hamiltonians:           140.832   140.832   2.5% ||
  Communicate:                               0.129     0.129   0.0% |
  Poisson:                                   0.952     0.952   0.0% |
  XC 3D grid:                               65.255    65.255   1.1% |
 Orthonormalize:                            17.824     0.003   0.0% |
  calc_s_matrix:                             2.656     2.656   0.0% |
  inverse-cholesky:                          0.468     0.468   0.0% |
  projections:                              10.221    10.221   0.2% |
  rotate_psi_s:                              4.477     4.477   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.864    30.864   0.5% |
-------------------------------------------------------------------
Total:                                              5743.270 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:30:41 2023
