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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 03:36:35 2023
Arch:   x86_64
Pid:    67683
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: -8766591.846592

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): 33971, 34027
  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: 42*35*140 grid
  Fine grid: 84*70*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 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.14 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Au             Pd             Au       
                PPd             Pd             
           Pd             Au                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    AAu                
        Pd             Au             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:38:41  -144.578395
iter:   2 03:39:25  -135.138348  -1.30  -1.20
iter:   3 03:40:08  -135.455566  -1.52  -1.27
iter:   4 03:40:50  -157.531456  -0.90  -1.28
iter:   5 03:41:31  -130.570237  -0.71  -1.25
iter:   6 03:42:15  -118.764705  -1.66  -1.66
iter:   7 03:42:59  -114.014948  -1.78  -1.77
iter:   8 03:43:42  -113.605719  -2.43  -1.81
iter:   9 03:44:25  -113.882273  -2.13  -1.89
iter:  10 03:45:09  -112.079200  -2.47  -1.94
iter:  11 03:45:53  -111.910204  -2.73  -2.11
iter:  12 03:46:37  -111.880688c -3.13  -2.16
iter:  13 03:47:20  -111.740608c -3.47  -2.19
iter:  14 03:48:00  -111.626885c -2.94  -2.24
iter:  15 03:48:39  -111.913567c -3.23  -2.38
iter:  16 03:49:23  -111.593180  -3.49  -2.30
iter:  17 03:50:06  -111.575632  -3.74  -2.57
iter:  18 03:51:04  -111.577437c -4.01  -2.70
iter:  19 03:51:45  -111.571384c -3.93  -2.74
iter:  20 03:52:27  -111.563566c -4.36  -2.83
iter:  21 03:53:09  -111.566761c -4.55  -2.95
iter:  22 03:53:53  -111.565245c -4.80  -3.00
iter:  23 03:54:36  -111.559144c -4.75  -3.01
iter:  24 03:55:20  -111.558205c -4.73  -3.18
iter:  25 03:56:04  -111.557489c -5.47  -3.26
iter:  26 03:56:47  -111.558527c -5.18  -3.32
iter:  27 03:57:28  -111.557278c -5.22  -3.33
iter:  28 03:58:09  -111.557253c -5.83  -3.65
iter:  29 03:58:50  -111.557131c -5.82  -3.83
iter:  30 03:59:31  -111.557096c -6.10  -3.98
iter:  31 04:00:11  -111.557259c -6.46  -3.91
iter:  32 04:00:54  -111.557061c -7.08  -4.07c
iter:  33 04:01:34  -111.557043c -6.55  -4.25c
iter:  34 04:02:12  -111.557011c -7.02  -4.43c
iter:  35 04:02:56  -111.557017c -7.65c -4.62c

Converged after 35 iterations.

Dipole moment: (0.161143, 0.932348, -0.194541) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -183.259439
Potential:      +22.692270
External:        +0.000000
XC:             +52.638760
Entropy (-ST):   -2.105045
Local:           -2.576085
--------------------------
Free energy:   -112.609539
Extrapolated:  -111.557017

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.38489    1.46726
  0   288     -0.36159    1.37138
  0   289     -0.33075    1.23156
  0   290     -0.31329    1.14745

  1   287     -0.36419    1.38254
  1   288     -0.35474    1.34151
  1   289     -0.31622    1.16175
  1   290     -0.28438    1.00397


Fermi level: -0.28358

No gap

Forces in eV/Ang:
  0 Pd    0.33040    0.10701    0.44671
  1 Pd    0.14076   -0.20989    0.19803
  2 Pd   -0.21584   -0.02341    0.04905
  3 Pd    0.03851    0.12689   -0.01051
  4 Au   -0.42999   -0.43140   -0.81273
  5 Pd   -0.11600    0.14262   -0.25535
  6 Au    0.37353   -0.33561   -0.11206
  7 Pd   -0.04175   -0.14175   -0.08043
  8 Pd    0.16751   -0.03124    0.08307
  9 Pd    0.01063    0.01464    0.06658
 10 Pd   -0.20747   -0.19757    0.29363
 11 Pd   -0.04075    0.35977    0.29810
 12 Pd   -0.17764   -0.17410   -0.02166
 13 Pd   -0.00826    0.27927    0.10441
 14 Pd    0.27551    0.13250   -0.27929
 15 Pd    0.02530   -0.16258    0.02933
 16 Pd    0.04545    0.05051   -0.02552
 17 Pd   -0.13505   -0.05481    0.11131
 18 Pd   -0.13868    0.14663    0.22228
 19 Au   -0.01975    0.15194    0.56083
 20 Au    0.09510   -0.02222    0.68137
 21 Pd    0.25458    0.02133   -0.05820
 22 Pd   -0.03782    0.01502   -0.09133
 23 Pd   -0.05279    0.09594   -0.29573
 24 Pd    0.16987    0.01127    0.02482
 25 Pd   -0.12367   -0.00981    0.05079
 26 Au   -0.21751    0.15249   -0.58800
 27 Au    0.14068    0.31373   -0.71915
 28 Pd    0.18115    0.04070   -0.09638
 29 Pd   -0.23364   -0.10692    0.15897
 30 Au   -0.11061    0.16303    0.62333
 31 Au   -0.12840   -0.13474   -0.28452
 32 Pd    0.17958   -0.03795   -0.03273
 33 Pd    0.17311   -0.04311   -0.03365
 34 Pd   -0.00919    0.07543    0.00979
 35 Pd    0.11116   -0.08750    0.32510
 36 Pd    0.09636   -0.20496   -0.05824
 37 Pd   -0.27417   -0.00274   -0.31710
 38 Au   -0.09060    0.01872   -0.11945

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         Pd                    
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Au             Pd             Au       
                PPd             Pd             
           Pd             Au                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    AAu                
        Pd            Au              Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.312689    0.010701   10.113684    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088557    2.177223   10.088817    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565816    4.027714   10.893144    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796418    1.844533   10.887188    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.236650    3.620547   11.626191    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473216    1.479737   11.681929    ( 0.0000,  0.0000,  0.0000)
   6 Au     9.009251    3.263757   12.515484    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172890    1.084931   12.518647    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706735    2.927825   13.354222    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896214    0.734201   13.352572    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.361486    2.544824   14.194503    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583325    0.402346   14.194950    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056718    2.180802   14.982199    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278822    0.027927   14.994806    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.820118    1.845093   15.775662    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589930    4.013797   15.806524    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489362    1.470526   16.620264    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.266144    3.658205   16.633947    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.163197    1.113769   17.464269    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.969923    3.312512   17.498124    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.904661    0.730516   18.329403    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715442    2.933083   18.255446    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583618    0.367871   19.071359    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376954    2.574174   19.050919    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886301    4.397551   10.071496    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651779    6.593655   10.074093    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.360481    6.243516   10.829439    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.088549    5.893272   11.635550    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.784845    5.499600   12.517052    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.461453    5.118470   13.361812    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.166004    4.779096   14.227474    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651307    6.581162   14.955914    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887272    4.392629   14.981093    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399544    6.223956   15.800225    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.073563    5.869442   16.623794    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777847    5.486780   17.474551    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494452    5.108665   18.255443    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149648    4.762519   19.048781    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.962838    6.962876   19.068546    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:04:02  -117.089424  -1.36
iter:   2 04:04:45  -124.363124  -1.55  -1.86
iter:   3 04:05:29  -115.689132  -1.88  -1.69
iter:   4 04:06:12  -112.450352  -2.48  -1.96
iter:   5 04:06:55  -112.240031  -2.73  -2.28
iter:   6 04:07:39  -111.978910  -2.99  -2.33
iter:   7 04:08:22  -111.863152  -3.25  -2.52
iter:   8 04:09:05  -111.852638c -3.84  -2.80
iter:   9 04:09:48  -111.849993c -4.24  -2.85
iter:  10 04:10:32  -111.838716c -4.65  -2.92
iter:  11 04:11:16  -111.840480c -4.47  -3.03
iter:  12 04:11:59  -111.835857c -4.58  -3.09
iter:  13 04:12:42  -111.835189c -5.12  -3.24
iter:  14 04:13:26  -111.835742c -4.97  -3.39
iter:  15 04:14:09  -111.835681c -5.23  -3.56
iter:  16 04:14:52  -111.835815c -5.45  -3.56
iter:  17 04:15:36  -111.834849c -5.86  -3.61
iter:  18 04:16:20  -111.834972c -5.91  -3.76
iter:  19 04:17:03  -111.834501c -6.02  -3.74
iter:  20 04:17:46  -111.834286c -6.11  -3.90
iter:  21 04:18:31  -111.834262c -6.48  -4.01c
iter:  22 04:19:14  -111.834249c -6.20  -4.10c
iter:  23 04:19:57  -111.834370c -6.81  -4.03c
iter:  24 04:20:40  -111.834349c -7.28  -4.30c
iter:  25 04:21:24  -111.834399c -6.84  -4.38c
iter:  26 04:22:07  -111.834363c -7.12  -4.40c
iter:  27 04:22:53  -111.834369c -7.53c -4.58c

Converged after 27 iterations.

Dipole moment: (1.493174, -0.191403, -0.055307) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -189.252164
Potential:      +27.750561
External:        +0.000000
XC:             +53.323630
Entropy (-ST):   -2.108625
Local:           -2.602083
--------------------------
Free energy:   -112.888682
Extrapolated:  -111.834369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39423    1.47213
  0   288     -0.36262    1.34061
  0   289     -0.33523    1.21445
  0   290     -0.32134    1.14729

  1   287     -0.37650    1.40045
  1   288     -0.35307    1.29774
  1   289     -0.31962    1.13889
  1   290     -0.28994    0.99136


Fermi level: -0.29166

No gap

Forces in eV/Ang:
  0 Pd    0.25667    0.14531   -0.01302
  1 Pd    0.15919   -0.11407    0.04047
  2 Pd   -0.12823    0.03750   -0.02540
  3 Pd    0.08657    0.01799   -0.10449
  4 Au    0.03016    0.10587   -0.20222
  5 Pd   -0.18486    0.01012   -0.14006
  6 Au   -0.24116    0.22766    0.09756
  7 Pd   -0.00301    0.12785    0.14222
  8 Pd    0.10218    0.00885   -0.02732
  9 Pd    0.09759   -0.06823   -0.00040
 10 Pd    0.05787    0.05943   -0.07219
 11 Pd    0.02650   -0.13198   -0.13009
 12 Pd   -0.00430    0.06072    0.07484
 13 Pd   -0.07088   -0.05356   -0.05390
 14 Pd   -0.14929   -0.00397    0.15000
 15 Pd    0.00150    0.05874    0.05830
 16 Pd    0.01639   -0.03720    0.08887
 17 Pd    0.01699   -0.07319    0.01443
 18 Pd    0.16351    0.02747    0.11050
 19 Au    0.10581   -0.07173    0.22585
 20 Au   -0.02133   -0.00004    0.16574
 21 Pd    0.05254   -0.04783   -0.03566
 22 Pd   -0.01091    0.03557   -0.03897
 23 Pd   -0.04880    0.01472   -0.07324
 24 Pd    0.10812   -0.06065   -0.04846
 25 Pd    0.01649   -0.01399   -0.00837
 26 Au   -0.03035   -0.01867   -0.16839
 27 Au   -0.36094   -0.30047    0.10711
 28 Pd   -0.08176   -0.01890   -0.05574
 29 Pd    0.18569   -0.07078   -0.09631
 30 Au    0.09153   -0.09968   -0.42391
 31 Au    0.03885    0.09412    0.27882
 32 Pd   -0.04905   -0.05409    0.03868
 33 Pd   -0.19105    0.12256    0.10112
 34 Pd    0.14441    0.03616    0.06176
 35 Pd    0.10637    0.01714    0.12478
 36 Pd    0.00204   -0.03623   -0.03470
 37 Pd   -0.19940    0.05525   -0.12060
 38 Au   -0.09616    0.00798   -0.03362

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         Pd                    
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Au             Pd             Au       
                PPd             Pd             
           Pd            Au                    
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    AAu                
        Pd            Au              Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.345046    0.027140   10.122927    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107119    2.161362   10.097346    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.548459    4.030759   10.891862    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805619    1.849236   10.876927    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.229444    3.620563   11.587727    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452776    1.484056   11.662509    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.994911    3.277695   12.522202    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171621    1.093855   12.530388    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720461    2.927939   13.353554    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905816    0.728005   13.354097    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362160    2.545879   14.194480    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584908    0.398146   14.189482    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052135    2.182533   14.988863    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271835    0.029352   14.992092    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.812280    1.847824   15.783479    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590667    4.015609   15.812800    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492000    1.468147   16.628181    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.264600    3.649904   16.637943    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175611    1.119845   17.480080    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.979600    3.309206   17.532938    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.904850    0.729990   18.361287    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.726455    2.929000   18.250662    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581684    0.371632   19.065479    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371037    2.577838   19.036956    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900652    4.392003   10.067435    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650455    6.592084   10.074483    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.352464    6.245308   10.799493    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.057261    5.871843   11.628927    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.781263    5.498745   12.509447    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473762    5.109175   13.356315    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.172178    4.773371   14.201485    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652014    6.587019   14.975953    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886788    4.386554   14.984032    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385299    6.234690   15.809126    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087187    5.874679   16.629943    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.790651    5.486367   17.494144    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.496910    5.100380   18.250749    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.124100    4.767749   19.029777    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.951494    6.964081   19.062519    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:24:00  -113.846446  -2.03
iter:   2 04:24:44  -121.977028  -1.79  -2.07
iter:   3 04:25:27  -113.618701  -2.16  -1.77
iter:   4 04:26:11  -112.104116  -2.83  -2.16
iter:   5 04:26:56  -111.971268  -3.37  -2.67
iter:   6 04:27:39  -111.956715c -4.11  -2.84
iter:   7 04:28:23  -111.945778c -4.45  -2.99
iter:   8 04:29:07  -111.940585c -4.32  -3.11
iter:   9 04:29:51  -111.939261c -4.82  -3.27
iter:  10 04:30:34  -111.941234c -5.29  -3.40
iter:  11 04:31:17  -111.938441c -5.47  -3.35
iter:  12 04:32:02  -111.938272c -5.21  -3.57
iter:  13 04:32:45  -111.938275c -5.82  -3.70
iter:  14 04:33:28  -111.938305c -6.06  -3.81
iter:  15 04:34:12  -111.938113c -5.90  -3.78
iter:  16 04:34:55  -111.938028c -6.15  -4.04c
iter:  17 04:35:38  -111.938116c -6.43  -4.11c
iter:  18 04:36:22  -111.937883c -6.83  -4.08c
iter:  19 04:37:05  -111.937904c -6.78  -4.26c
iter:  20 04:37:48  -111.937849c -6.95  -4.34c
iter:  21 04:38:32  -111.937883c -7.43c -4.50c

Converged after 21 iterations.

Dipole moment: (1.649297, -0.958355, 0.038182) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -191.621298
Potential:      +29.600686
External:        +0.000000
XC:             +53.705366
Entropy (-ST):   -2.100098
Local:           -2.572589
--------------------------
Free energy:   -112.987932
Extrapolated:  -111.937883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39992    1.47271
  0   288     -0.36418    1.32287
  0   289     -0.33981    1.20981
  0   290     -0.32579    1.14195

  1   287     -0.38549    1.41481
  1   288     -0.35422    1.27757
  1   289     -0.32013    1.11411
  1   290     -0.29543    0.99110


Fermi level: -0.29721

No gap

Forces in eV/Ang:
  0 Pd    0.11830    0.07218    0.05565
  1 Pd    0.16361   -0.03147    0.02823
  2 Pd   -0.01458    0.05139   -0.03171
  3 Pd   -0.02247    0.02268   -0.01479
  4 Au   -0.03344    0.01118   -0.15377
  5 Pd   -0.01491   -0.05360   -0.06007
  6 Au   -0.05077    0.05149    0.03093
  7 Pd   -0.08384    0.03478    0.11945
  8 Pd   -0.03682    0.00893    0.00211
  9 Pd    0.03967   -0.00622    0.00666
 10 Pd    0.05453    0.04943   -0.09708
 11 Pd   -0.00579   -0.09687   -0.08851
 12 Pd    0.03487    0.04004    0.10284
 13 Pd   -0.00263   -0.07469   -0.02343
 14 Pd   -0.10112   -0.01666    0.10802
 15 Pd   -0.00522    0.04257   -0.01665
 16 Pd    0.01022   -0.06562   -0.02772
 17 Pd    0.10791    0.02469   -0.14977
 18 Pd    0.13507   -0.00342    0.05115
 19 Au    0.06773   -0.00260    0.12134
 20 Au   -0.02829    0.02130    0.12998
 21 Pd   -0.02072   -0.04429    0.00074
 22 Pd   -0.00446    0.02344    0.00498
 23 Pd   -0.01831   -0.02713    0.03515
 24 Pd   -0.00605   -0.02269   -0.02244
 25 Pd    0.05540    0.00316    0.01865
 26 Au   -0.04261   -0.04184   -0.10178
 27 Au   -0.13220   -0.06088   -0.03332
 28 Pd   -0.08440    0.04285    0.06591
 29 Pd    0.09374    0.01685   -0.06153
 30 Au   -0.02629   -0.01805   -0.10246
 31 Au   -0.00306    0.02311    0.11905
 32 Pd   -0.01984   -0.00263    0.08377
 33 Pd   -0.01047    0.00689   -0.01495
 34 Pd    0.06461   -0.07647   -0.09152
 35 Pd    0.03084    0.00228    0.07796
 36 Pd   -0.04155    0.03026   -0.00507
 37 Pd   -0.10303    0.05979   -0.03871
 38 Au   -0.06894    0.01042    0.02940

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         Pd                    
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Au             Pd             Au       
                PPd             Pd             
           Pd            Au                    
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    AAu                
        Pd            Au              Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                     Pd                        
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.383482    0.047731   10.142688    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.144029    2.146127   10.108642    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.535224    4.040119   10.886862    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806595    1.856885   10.869834    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.214446    3.615994   11.533670    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.439607    1.479353   11.640374    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.985854    3.287253   12.528541    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156795    1.101354   12.553822    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723010    2.928981   13.354835    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916669    0.724474   13.356841    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368257    2.551461   14.183021    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584061    0.385858   14.177083    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053154    2.187233   15.008222    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268200    0.021964   14.988629    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796446    1.848281   15.800370    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590518    4.020927   15.813294    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495502    1.457164   16.626785    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279481    3.649446   16.616980    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201020    1.124144   17.498679    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994602    3.309576   17.576371    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.901738    0.732895   18.406620    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.731719    2.920304   18.247808    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579543    0.377330   19.062341    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364663    2.576462   19.032130    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.908519    4.386029   10.062358    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657054    6.591759   10.078444    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.338766    6.241549   10.760990    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.024018    5.857126   11.609918    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768629    5.505945   12.515389    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490989    5.106230   13.346231    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.168984    4.770324   14.182578    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.649925    6.591368   14.999958    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886008    4.382881   14.998479    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379873    6.239910   15.810122    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103581    5.865663   16.617905    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802971    5.485259   17.520301    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492661    5.098610   18.246989    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.091989    4.779750   19.010386    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.933923    6.966585   19.062874    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:39:39  -113.098272  -1.93
iter:   2 04:40:22  -113.406743  -2.19  -2.16
iter:   3 04:41:04  -112.857837  -2.72  -2.22
iter:   4 04:41:49  -112.114246  -3.25  -2.24
iter:   5 04:42:33  -112.025207  -3.95  -2.65
iter:   6 04:43:16  -112.017924c -4.11  -2.93
iter:   7 04:43:59  -112.014892c -4.14  -3.00
iter:   8 04:44:43  -112.010191c -4.56  -3.14
iter:   9 04:45:27  -112.009087c -4.98  -3.26
iter:  10 04:46:10  -112.011871c -4.92  -3.38
iter:  11 04:46:55  -112.008752c -5.10  -3.34
iter:  12 04:47:39  -112.007615c -5.65  -3.49
iter:  13 04:48:22  -112.007422c -5.69  -3.73
iter:  14 04:49:04  -112.007401c -5.89  -3.87
iter:  15 04:49:49  -112.007371c -6.04  -4.00
iter:  16 04:50:44  -112.007310c -6.36  -4.05c
iter:  17 04:51:40  -112.007322c -6.46  -4.19c
iter:  18 04:52:28  -112.007263c -6.84  -4.26c
iter:  19 04:53:12  -112.007299c -6.86  -4.11c
iter:  20 04:53:56  -112.007296c -7.13  -4.38c
iter:  21 04:54:41  -112.007311c -7.20  -4.52c
iter:  22 04:55:25  -112.007328c -7.32  -4.71c
iter:  23 04:56:08  -112.007330c -7.59c -4.81c

Converged after 23 iterations.

Dipole moment: (1.499070, -1.701091, 0.131112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -194.881468
Potential:      +32.244396
External:        +0.000000
XC:             +54.239033
Entropy (-ST):   -2.083300
Local:           -2.567642
--------------------------
Free energy:   -113.048980
Extrapolated:  -112.007330

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41285    1.47891
  0   288     -0.37417    1.31688
  0   289     -0.35150    1.21160
  0   290     -0.33555    1.13425

  1   287     -0.40048    1.42986
  1   288     -0.36058    1.25450
  1   289     -0.32618    1.08803
  1   290     -0.30661    0.99038


Fermi level: -0.30853

No gap

Forces in eV/Ang:
  0 Pd   -0.00980    0.00874    0.02124
  1 Pd    0.07271    0.04254    0.00310
  2 Pd    0.01627    0.01513   -0.00599
  3 Pd    0.01066   -0.00377    0.04306
  4 Au    0.00815   -0.07023   -0.08651
  5 Pd    0.02333   -0.03568    0.00255
  6 Au    0.00371   -0.03131    0.02907
  7 Pd   -0.01861    0.02179    0.04506
  8 Pd   -0.05292    0.01104    0.02280
  9 Pd   -0.03669    0.01997    0.03023
 10 Pd   -0.02580   -0.00612   -0.07016
 11 Pd   -0.01583    0.02885   -0.05124
 12 Pd    0.05398   -0.00252    0.03126
 13 Pd    0.01732   -0.02200    0.00474
 14 Pd    0.01350   -0.03982    0.03643
 15 Pd    0.02115   -0.03476   -0.04767
 16 Pd    0.04132    0.00266   -0.08962
 17 Pd    0.02348   -0.00016   -0.03745
 18 Pd   -0.00352   -0.00471    0.03116
 19 Au   -0.01184    0.05538    0.05882
 20 Au   -0.00111    0.00760    0.07687
 21 Pd   -0.01732   -0.02765    0.02383
 22 Pd   -0.00719   -0.00570   -0.00452
 23 Pd    0.02732   -0.00158   -0.00737
 24 Pd   -0.06372    0.03753    0.00445
 25 Pd    0.02711    0.00163    0.05028
 26 Au    0.00885   -0.01827   -0.04852
 27 Au    0.02925    0.01800   -0.07293
 28 Pd   -0.03393    0.03270    0.07378
 29 Pd   -0.05927    0.04818   -0.04941
 30 Au   -0.00263   -0.00295   -0.03337
 31 Au    0.01779   -0.02869   -0.01122
 32 Pd   -0.00382   -0.00902    0.05387
 33 Pd    0.03439   -0.00906   -0.02516
 34 Pd    0.02372   -0.03897   -0.03353
 35 Pd   -0.03572    0.00862    0.04703
 36 Pd   -0.03600    0.01950   -0.01640
 37 Pd   -0.00555    0.02513   -0.00405
 38 Au   -0.03315   -0.01129    0.01453

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         Pd                    
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Au             Pd             Au       
                PPd             Pd             
           Pd            Au                    
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    AAu                
        Pd            APd             Pd       
                PPd             Pd             
           Pd                                  
                          Pd                   
                     Pd                        
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.396961    0.056589   10.151471    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.165024    2.145189   10.113177    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.530931    4.044651   10.884788    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810168    1.858957   10.871824    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.210912    3.605872   11.503098    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.435591    1.474662   11.632037    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.981426    3.288086   12.535074    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151080    1.107642   12.566994    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719558    2.930661   13.357937    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916133    0.725039   13.361683    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366257    2.552015   14.171517    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582157    0.386247   14.166693    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059436    2.188225   15.017672    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268227    0.017899   14.987965    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793323    1.843753   15.810239    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593415    4.017843   15.808506    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502187    1.454774   16.616477    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285236    3.647544   16.608691    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208379    1.125709   17.509933    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.998176    3.316190   17.600376    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.901004    0.734364   18.432744    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.732893    2.914045   18.249317    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577751    0.378549   19.059846    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.365671    2.576767   19.027176    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904867    4.388536   10.061038    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661652    6.591569   10.085912    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.335417    6.238785   10.740380    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.014379    5.851894   11.595081    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760861    5.511501   12.524611    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489369    5.109936   13.336541    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.169319    4.768091   14.168799    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651978    6.589752   15.007663    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885249    4.379648   15.009089    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380213    6.242091   15.808945    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.112940    5.859864   16.612401    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803551    5.486072   17.535981    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487619    5.099015   18.243070    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.079251    4.786597   19.001830    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.923580    6.965875   19.063548    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:57:13  -112.179286  -2.55
iter:   2 04:57:57  -112.299707  -2.99  -2.58
iter:   3 04:58:40  -112.255559c -3.42  -2.57
iter:   4 04:59:23  -112.034827c -3.94  -2.51
iter:   5 05:00:06  -112.030202c -4.56  -3.17
iter:   6 05:00:50  -112.028399c -4.82  -3.28
iter:   7 05:01:33  -112.027409c -4.80  -3.40
iter:   8 05:02:17  -112.027241c -5.29  -3.55
iter:   9 05:03:01  -112.026995c -5.46  -3.66
iter:  10 05:03:44  -112.028781c -5.58  -3.78
iter:  11 05:04:28  -112.026825c -5.90  -3.55
iter:  12 05:05:11  -112.026798c -6.27  -3.95
iter:  13 05:05:54  -112.026762c -6.28  -4.07c
iter:  14 05:06:37  -112.026721c -6.47  -4.23c
iter:  15 05:07:20  -112.026697c -6.68  -4.33c
iter:  16 05:08:03  -112.026649c -7.14  -4.44c
iter:  17 05:08:47  -112.026698c -7.37  -4.44c
iter:  18 05:09:29  -112.026650c -7.26  -4.46c
iter:  19 05:10:13  -112.026650c -7.55c -4.62c

Converged after 19 iterations.

Dipole moment: (1.185335, -1.855988, 0.149846) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -196.103944
Potential:      +33.204572
External:        +0.000000
XC:             +54.474431
Entropy (-ST):   -2.075435
Local:           -2.563991
--------------------------
Free energy:   -113.064368
Extrapolated:  -112.026650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41794    1.47808
  0   288     -0.38045    1.32125
  0   289     -0.35813    1.21791
  0   290     -0.34086    1.13428

  1   287     -0.40671    1.43364
  1   288     -0.36315    1.24169
  1   289     -0.33032    1.08222
  1   290     -0.31140    0.98779


Fermi level: -0.31384

No gap

Forces in eV/Ang:
  0 Pd   -0.03005    0.01490   -0.00510
  1 Pd    0.02138    0.03359   -0.00976
  2 Pd    0.00444   -0.00817    0.01632
  3 Pd    0.01175    0.01193    0.06171
  4 Au    0.00993   -0.04185   -0.03832
  5 Pd    0.03089   -0.00852    0.01658
  6 Au    0.03922   -0.02727   -0.00361
  7 Pd    0.01037   -0.00775   -0.01599
  8 Pd   -0.05254    0.01536    0.00643
  9 Pd   -0.03364    0.01856    0.01384
 10 Pd   -0.00792    0.01613   -0.04392
 11 Pd   -0.00667    0.01432   -0.02341
 12 Pd    0.01528   -0.01351    0.03013
 13 Pd    0.01675    0.00040    0.01384
 14 Pd    0.03392   -0.02297    0.02833
 15 Pd    0.01245   -0.02374   -0.01958
 16 Pd    0.02695    0.00433   -0.04971
 17 Pd    0.00333    0.01284   -0.02928
 18 Pd   -0.01581   -0.01014   -0.00564
 19 Au   -0.02415    0.01305    0.02299
 20 Au   -0.02141    0.00868    0.01559
 21 Pd    0.00411   -0.00323    0.00390
 22 Pd    0.01347   -0.00564   -0.02600
 23 Pd    0.01750    0.00284   -0.01479
 24 Pd   -0.03947    0.03531    0.03264
 25 Pd   -0.01752    0.01342    0.05215
 26 Au    0.03551   -0.02273   -0.00004
 27 Au    0.05444    0.02163   -0.03334
 28 Pd   -0.02729   -0.00257    0.03210
 29 Pd   -0.03525    0.02452   -0.03468
 30 Au   -0.04272    0.01706    0.01236
 31 Au    0.00056   -0.03428    0.01335
 32 Pd    0.01165   -0.00960    0.03718
 33 Pd    0.05699   -0.02980   -0.03652
 34 Pd   -0.02677   -0.00480   -0.02587
 35 Pd   -0.02412    0.00612    0.00504
 36 Pd   -0.02497   -0.00744   -0.02613
 37 Pd    0.01680    0.01237    0.02173
 38 Au   -0.01871   -0.01140    0.02001

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                               
                                               
                                               
                                               
                               Au              
                         Pd                    
                   Pd                          
             Pd     Pd      Pd     Pd          
        Au    Pd      Pd     Au                
                       Pd             Au       
                PPd             Pd             
           Pd            Au                    
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    AAu                
        Pd            APd             Pd       
                PPd             Pd             
           Pd                                  
                          Pd                   
                     Pd                        
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.399724    0.062966   10.153314    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.176231    2.148337   10.113648    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.528868    4.045347   10.886117    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813802    1.861442   10.879865    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.211547    3.598146   11.486216    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436666    1.472099   11.630263    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.982855    3.287064   12.537653    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150679    1.109902   12.570429    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712265    2.933411   13.359482    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912373    0.727051   13.365082    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365222    2.555110   14.161029    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580931    0.386839   14.158777    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063477    2.187350   15.025622    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269799    0.016056   14.989077    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795375    1.839111   15.818901    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596041    4.014278   15.804932    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508154    1.454194   16.607355    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287733    3.647981   16.602128    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210299    1.125060   17.513800    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.997103    3.319246   17.613373    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.897553    0.736034   18.444717    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.734346    2.911132   18.249945    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578954    0.378536   19.055071    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367878    2.577384   19.022875    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.899409    4.393536   10.064623    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660859    6.593225   10.095354    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.338982    6.234540   10.732237    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.015005    5.850001   11.587099    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753743    5.512672   12.531351    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486057    5.113739   13.327670    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.164470    4.768678   14.161619    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653112    6.585538   15.014970    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886075    4.376748   15.017975    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386152    6.239948   15.804595    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113690    5.857746   16.607722    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801533    5.487364   17.542848    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482592    5.097762   18.237874    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.075495    4.791046   19.000932    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.916745    6.964166   19.066202    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:11:19  -112.114557  -2.91
iter:   2 05:12:02  -113.740757  -2.93  -2.72
iter:   3 05:12:45  -112.064469  -3.29  -2.12
iter:   4 05:13:29  -112.038613  -4.19  -3.01
iter:   5 05:14:16  -112.037385c -4.74  -3.38
iter:   6 05:15:13  -112.036965c -5.11  -3.42
iter:   7 05:15:55  -112.035976c -5.16  -3.57
iter:   8 05:16:38  -112.035836c -5.65  -3.79
iter:   9 05:17:22  -112.036284c -5.83  -3.93
iter:  10 05:18:05  -112.035732c -6.14  -3.83
iter:  11 05:18:47  -112.035778c -6.19  -4.00c
iter:  12 05:19:29  -112.035738c -6.63  -4.20c
iter:  13 05:20:13  -112.035646c -6.65  -4.32c
iter:  14 05:20:57  -112.035648c -7.10  -4.61c
iter:  15 05:21:39  -112.035625c -7.29  -4.66c
iter:  16 05:22:21  -112.035687c -7.55c -4.76c

Converged after 16 iterations.

Dipole moment: (1.048881, -1.999965, 0.165491) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -196.388019
Potential:      +33.423180
External:        +0.000000
XC:             +54.531096
Entropy (-ST):   -2.072204
Local:           -2.565841
--------------------------
Free energy:   -113.071789
Extrapolated:  -112.035687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41936    1.47623
  0   288     -0.38297    1.32405
  0   289     -0.36100    1.22253
  0   290     -0.34348    1.13784

  1   287     -0.40892    1.43489
  1   288     -0.36354    1.23457
  1   289     -0.33260    1.08409
  1   290     -0.31241    0.98336


Fermi level: -0.31574

No gap

Forces in eV/Ang:
  0 Pd   -0.01939    0.02375   -0.02409
  1 Pd    0.00801    0.00913   -0.02323
  2 Pd   -0.00041   -0.00028    0.00969
  3 Pd    0.01131   -0.00707    0.03934
  4 Au    0.01092   -0.00897   -0.01527
  5 Pd    0.01244    0.00146    0.01281
  6 Au   -0.00012   -0.00819    0.01643
  7 Pd    0.01461   -0.00674   -0.01587
  8 Pd   -0.01064    0.00337    0.02404
  9 Pd   -0.01183   -0.00637    0.02535
 10 Pd   -0.00385    0.00564   -0.02449
 11 Pd   -0.00039    0.02118   -0.01540
 12 Pd   -0.00060   -0.00591    0.01198
 13 Pd    0.00702    0.01072   -0.00081
 14 Pd    0.02353   -0.01672    0.01590
 15 Pd    0.00642   -0.01513   -0.01167
 16 Pd    0.01278    0.01144   -0.02351
 17 Pd   -0.00048    0.00653    0.00026
 18 Pd   -0.02516   -0.00682    0.00131
 19 Au   -0.01788   -0.00337    0.00555
 20 Au    0.00104   -0.00235   -0.00651
 21 Pd    0.00481    0.00101   -0.00060
 22 Pd   -0.00796   -0.00127   -0.03519
 23 Pd    0.01206    0.00624   -0.01893
 24 Pd   -0.00123    0.01857    0.01157
 25 Pd   -0.00368    0.01260    0.03551
 26 Au    0.00887   -0.00480    0.00898
 27 Au    0.03000    0.01798    0.00727
 28 Pd   -0.00306   -0.00251    0.02787
 29 Pd   -0.02887    0.01071   -0.02122
 30 Au   -0.00040    0.00045    0.00215
 31 Au    0.01111   -0.02042    0.00573
 32 Pd   -0.01017   -0.01796    0.02602
 33 Pd    0.01633   -0.00946   -0.01703
 34 Pd   -0.02238    0.00147   -0.00158
 35 Pd   -0.02151   -0.00484    0.00479
 36 Pd    0.00398   -0.00474   -0.02197
 37 Pd   -0.00205   -0.00046    0.01820
 38 Au   -0.00252   -0.00487    0.00648

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.228    18.228   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.949    89.949   1.4% ||
Hamiltonian:                                14.259     0.082   0.0% |
 Atomic:                                     2.016     1.163   0.0% |
  XC Correction:                             0.853     0.853   0.0% |
 Calculate atomic Hamiltonians:              7.513     7.513   0.1% |
 Communicate:                                0.353     0.353   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 4.243     4.243   0.1% |
LCAO initialization:                        69.050     0.382   0.0% |
 LCAO eigensolver:                           7.509     0.002   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 3.435     3.435   0.1% |
  Orbital Layouts:                           0.327     0.327   0.0% |
  Potential matrix:                          3.668     3.668   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              59.000    59.000   0.9% |
 Set positions (LCAO WFS):                   2.159     1.332   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.546     0.546   0.0% |
  ST tci:                                    0.217     0.217   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.479     0.479   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                6134.257   219.262   3.4% ||
 Davidson:                                5086.809   986.230  15.5% |-----|
  Apply H:                                 541.413   530.959   8.3% |--|
   HMM T:                                   10.454    10.454   0.2% |
  Subspace diag:                           871.147     0.040   0.0% |
   calc_h_matrix:                          647.503   119.515   1.9% ||
    Apply H:                               527.988   517.488   8.1% |--|
     HMM T:                                 10.500    10.500   0.2% |
   diagonalize:                             31.653    31.653   0.5% |
   rotate_psi:                             191.951   191.951   3.0% ||
  calc. matrices:                         1862.066   805.404  12.7% |----|
   Apply H:                               1056.662  1036.097  16.3% |------|
    HMM T:                                  20.564    20.564   0.3% |
  diagonalize:                             443.322   443.322   7.0% |--|
  rotate_psi:                              382.632   382.632   6.0% |-|
 Density:                                  502.377     0.007   0.0% |
  Atomic density matrices:                   3.802     3.802   0.1% |
  Mix:                                     208.825   208.825   3.3% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          289.640   289.633   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              308.277     1.659   0.0% |
  Atomic:                                   44.236    24.579   0.4% |
   XC Correction:                           19.657    19.657   0.3% |
  Calculate atomic Hamiltonians:           163.576   163.576   2.6% ||
  Communicate:                               5.392     5.392   0.1% |
  Poisson:                                   1.171     1.171   0.0% |
  XC 3D grid:                               92.243    92.243   1.5% ||
 Orthonormalize:                            17.533     0.003   0.0% |
  calc_s_matrix:                             2.516     2.516   0.0% |
  inverse-cholesky:                          0.573     0.573   0.0% |
  projections:                              10.291    10.291   0.2% |
  rotate_psi_s:                              4.149     4.149   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      35.320    35.320   0.6% |
-------------------------------------------------------------------
Total:                                              6361.570 100.0%

Memory usage: 943.23 MiB
Date: Mon Mar 27 05:22:36 2023
