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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 05:34:21 2023
Arch:   x86_64
Pid:    2827
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: 173.71 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      Au     Pd          
              Pd      Au     Pd                
        Pd             Pd             Au       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Au             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PAu    Au       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 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Au     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 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     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 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     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 Pd     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 Au     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 05:36:06  -142.744376
iter:   2 05:36:44  -135.448169  -1.33  -1.21
iter:   3 05:37:24  -149.524452  -1.42  -1.26
iter:   4 05:38:03  -128.524387  -1.47  -1.20
iter:   5 05:38:42  -118.874346  -0.67  -1.33
iter:   6 05:39:19  -115.562880  -1.71  -1.69
iter:   7 05:39:58  -113.645869  -2.21  -1.80
iter:   8 05:40:37  -114.074741  -1.89  -1.83
iter:   9 05:41:15  -111.725944  -2.45  -1.87
iter:  10 05:41:53  -111.180726  -2.59  -1.97
iter:  11 05:42:32  -111.104839  -2.64  -2.05
iter:  12 05:43:10  -110.956618c -3.12  -2.16
iter:  13 05:43:48  -111.012649c -3.36  -2.26
iter:  14 05:44:25  -111.096911c -3.04  -2.30
iter:  15 05:45:04  -110.825920c -3.34  -2.34
iter:  16 05:45:43  -110.723365  -3.48  -2.46
iter:  17 05:46:21  -110.702324c -3.99  -2.76
iter:  18 05:47:00  -110.688890c -3.93  -2.83
iter:  19 05:47:38  -110.686377c -4.18  -3.08
iter:  20 05:48:16  -110.687054c -4.94  -3.23
iter:  21 05:48:54  -110.685418c -5.09  -3.21
iter:  22 05:49:32  -110.685123c -5.17  -3.29
iter:  23 05:50:10  -110.684287c -5.34  -3.42
iter:  24 05:50:48  -110.684695c -5.71  -3.52
iter:  25 05:51:27  -110.684706c -5.79  -3.61
iter:  26 05:52:06  -110.684912c -6.12  -3.83
iter:  27 05:52:44  -110.684938c -6.13  -3.95
iter:  28 05:53:22  -110.684848c -6.76  -4.00c
iter:  29 05:54:00  -110.684835c -6.49  -4.09c
iter:  30 05:54:39  -110.684690c -6.85  -4.24c
iter:  31 05:55:17  -110.684682c -7.24  -4.31c
iter:  32 05:55:55  -110.684643c -7.42c -4.39c

Converged after 32 iterations.

Dipole moment: (0.700764, 1.135163, -0.221258) |e|*Ang

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

Kinetic:       -169.692287
Potential:      +11.992149
External:        +0.000000
XC:             +50.655078
Entropy (-ST):   -2.040900
Local:           -2.619133
--------------------------
Free energy:   -111.705093
Extrapolated:  -110.684643

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.38481    1.46861
  0   288     -0.36203    1.37513
  0   289     -0.32300    1.19662
  0   290     -0.30811    1.12414

  1   287     -0.37749    1.43956
  1   288     -0.34292    1.29022
  1   289     -0.32496    1.20602
  1   290     -0.28573    1.01286


Fermi level: -0.28316

No gap

Forces in eV/Ang:
  0 Pd    0.27672   -0.06676    0.35161
  1 Pd    0.21081    0.06717    0.33173
  2 Pd   -0.04569    0.19364    0.04656
  3 Pd   -0.12158    0.12259    0.03139
  4 Pd   -0.00763    0.28896   -0.26455
  5 Au   -0.27058    0.01651   -0.70020
  6 Pd    0.03206    0.12983   -0.05271
  7 Au    0.19231    0.08628   -0.28370
  8 Pd   -0.07570    0.05034    0.12306
  9 Pd    0.20359    0.04745   -0.08022
 10 Pd   -0.10518    0.30841   -0.05732
 11 Pd   -0.22076   -0.06647   -0.18373
 12 Pd    0.21014    0.23953   -0.04949
 13 Au   -0.03073   -0.11468   -0.20657
 14 Pd   -0.16664    0.32790   -0.13326
 15 Pd   -0.30392   -0.10494   -0.08723
 16 Au   -0.21896    0.40136    0.06115
 17 Au    0.12182   -0.25900    0.18816
 18 Pd    0.45117    0.27050    0.48452
 19 Pd    0.30061   -0.17401    0.30635
 20 Pd    0.03011    0.11720    0.18540
 21 Pd   -0.13647    0.02615   -0.00844
 22 Pd   -0.24854    0.13392    0.25829
 23 Pd   -0.02223    0.16474    0.01094
 24 Pd   -0.01529   -0.05303    0.26358
 25 Pd    0.06791   -0.09704    0.04880
 26 Pd   -0.17331   -0.08898    0.04991
 27 Pd   -0.21688   -0.46653   -0.35783
 28 Pd    0.08595   -0.31677   -0.16023
 29 Pd    0.07629   -0.14239   -0.28681
 30 Pd    0.03611   -0.18652   -0.41885
 31 Au    0.03899    0.00220   -0.00212
 32 Pd    0.05326   -0.40169   -0.15527
 33 Au   -0.28683    0.06197   -0.05727
 34 Au    0.31988   -0.32551    0.23978
 35 Pd    0.24864   -0.13574    0.39833
 36 Pd   -0.16437   -0.06744    0.17524
 37 Pd   -0.13698   -0.06772   -0.10848
 38 Au    0.01282    0.07809    0.08902

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307321   -0.006676   10.104174    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095562    2.204929   10.102187    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582831    4.049420   10.892895    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780410    1.844102   10.891378    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278886    3.692583   11.681009    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457758    1.467125   11.637445    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975103    3.310301   12.521419    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.196296    1.107734   12.498320    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682413    2.935984   13.358220    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915510    0.737483   13.337893    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371715    2.595422   14.159408    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565324    0.359722   14.146767    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095496    2.222165   14.979416    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.276576   -0.011468   14.963708    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775903    1.864634   15.790265    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557008    4.019562   15.794867    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.462920    1.505611   16.628931    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.291831    3.637787   16.641632    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222182    1.126156   17.490493    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001959    3.279917   17.472676    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898162    0.744457   18.279807    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676337    2.933565   18.260422    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562546    0.379761   19.106321    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380010    2.581055   19.081586    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867785    4.391121   10.095372    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670938    6.584932   10.073894    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364902    6.219369   10.893230    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052793    5.815246   11.671681    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775325    5.463853   12.510666    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492445    5.114922   13.317234    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180676    4.744141   14.123255    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.668046    6.594856   14.984154    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874640    4.356255   14.968839    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.353550    6.234465   15.797864    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.106470    5.829348   16.646794    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791594    5.481956   17.481875    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468379    5.122417   18.278790    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.163367    4.756020   19.069644    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.973180    6.968814   19.089394    ( 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 05:56:58  -125.355618  -1.23
iter:   2 05:57:37  -190.504409  -0.79  -1.63
iter:   3 05:58:18  -118.760009  -1.48  -1.25
iter:   4 05:58:57  -112.695445  -1.98  -1.87
iter:   5 05:59:38  -111.534629  -2.51  -2.14
iter:   6 06:00:18  -111.477891  -2.95  -2.30
iter:   7 06:00:57  -111.078515  -2.88  -2.30
iter:   8 06:01:38  -111.042251  -3.73  -2.58
iter:   9 06:02:18  -111.010772c -3.64  -2.65
iter:  10 06:02:59  -110.991813c -3.87  -2.76
iter:  11 06:03:38  -110.986978c -4.39  -2.90
iter:  12 06:04:18  -110.987503c -4.38  -2.99
iter:  13 06:04:58  -111.000589c -4.60  -3.05
iter:  14 06:05:38  -110.981670c -4.38  -2.95
iter:  15 06:06:17  -110.981769c -4.95  -3.27
iter:  16 06:06:57  -110.980139c -5.33  -3.38
iter:  17 06:07:36  -110.979757c -5.07  -3.47
iter:  18 06:08:16  -110.979503c -5.42  -3.72
iter:  19 06:08:55  -110.979352c -5.90  -3.83
iter:  20 06:09:35  -110.979234c -6.02  -3.91
iter:  21 06:10:16  -110.979447c -6.37  -4.00c
iter:  22 06:10:55  -110.979267c -6.48  -3.86
iter:  23 06:11:35  -110.979200c -6.59  -4.14c
iter:  24 06:12:15  -110.979319c -6.75  -4.21c
iter:  25 06:12:54  -110.979310c -6.86  -4.39c
iter:  26 06:13:34  -110.979318c -7.08  -4.56c
iter:  27 06:14:14  -110.979305c -7.30  -4.74c
iter:  28 06:14:53  -110.979277c -7.42c -4.82c

Converged after 28 iterations.

Dipole moment: (-0.072766, 1.512271, -0.265508) |e|*Ang

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

Kinetic:       -180.824305
Potential:      +21.707814
External:        +0.000000
XC:             +51.784574
Entropy (-ST):   -2.044730
Local:           -2.624996
--------------------------
Free energy:   -112.001643
Extrapolated:  -110.979277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39497    1.47839
  0   288     -0.36185    1.34106
  0   289     -0.33557    1.22022
  0   290     -0.31427    1.11687

  1   287     -0.38057    1.42102
  1   288     -0.33885    1.23579
  1   289     -0.32424    1.16572
  1   290     -0.29625    1.02730


Fermi level: -0.29079

No gap

Forces in eV/Ang:
  0 Pd    0.19462   -0.08835    0.15556
  1 Pd    0.14900    0.07979    0.09470
  2 Pd   -0.01571    0.02815   -0.05840
  3 Pd   -0.05140    0.06453    0.00782
  4 Pd   -0.08933   -0.03999   -0.26498
  5 Au   -0.03778   -0.00039   -0.31014
  6 Pd    0.01080   -0.00703    0.01794
  7 Au   -0.13440    0.03094    0.14421
  8 Pd    0.07475   -0.06765   -0.07519
  9 Pd   -0.00389   -0.00376   -0.01892
 10 Pd   -0.01825   -0.04898   -0.16774
 11 Pd    0.05904    0.03274   -0.09537
 12 Pd   -0.05406   -0.05226   -0.04257
 13 Au   -0.05614    0.06510   -0.01214
 14 Pd   -0.07520   -0.03784   -0.01310
 15 Pd   -0.04673    0.12061   -0.02770
 16 Au    0.01578   -0.24638    0.01005
 17 Au    0.06936    0.08833   -0.08707
 18 Pd    0.14168   -0.02335    0.20820
 19 Pd    0.17408   -0.03829    0.25654
 20 Pd    0.06505    0.01720    0.15605
 21 Pd   -0.07034    0.00589    0.12299
 22 Pd   -0.06011    0.02615    0.04652
 23 Pd   -0.06999    0.03458    0.10256
 24 Pd    0.01665   -0.04886    0.04402
 25 Pd    0.10363   -0.06962   -0.01159
 26 Pd   -0.08787    0.01721   -0.10251
 27 Pd   -0.10582   -0.00949   -0.24485
 28 Pd    0.00578    0.02036    0.01303
 29 Pd   -0.01648   -0.02718   -0.04685
 30 Pd   -0.02677    0.03656   -0.00416
 31 Au   -0.16829    0.01114   -0.04196
 32 Pd   -0.03408    0.07560   -0.02654
 33 Au    0.14987   -0.06256    0.04356
 34 Au    0.06822    0.05773   -0.11948
 35 Pd    0.12692   -0.00001    0.21551
 36 Pd   -0.04572   -0.02755    0.04003
 37 Pd   -0.09153    0.01199   -0.01328
 38 Au   -0.06322    0.07227    0.06752

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337441   -0.018874   10.131520    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118596    2.216117   10.121785    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579814    4.057629   10.887107    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771239    1.854863   10.893097    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268055    3.695066   11.642813    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.446472    1.467493   11.582946    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977193    3.312719   12.522233    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.185110    1.113582   12.508382    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689419    2.929188   13.352350    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920153    0.738225   13.333627    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366904    2.597321   14.137992    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566820    0.361955   14.130800    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094326    2.221947   14.973105    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.269119   -0.006590   14.957081    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762768    1.868349   15.785363    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.543821    4.031295   15.789380    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.459308    1.486330   16.631662    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.303146    3.641813   16.635981    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.250372    1.130159   17.527442    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.030232    3.270992   17.510914    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906665    0.749444   18.303042    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664536    2.934922   18.274860    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549153    0.386233   19.118338    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371116    2.589305   19.094076    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869385    4.383971   10.107225    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684984    6.574207   10.073738    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350089    6.219187   10.882272    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034751    5.802416   11.633544    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.778169    5.458334   12.508200    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492395    5.108114   13.304461    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178393    4.743817   14.112257    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.648979    6.596238   14.979103    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871917    4.355186   14.961784    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.364208    6.228568   15.801617    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.122617    5.828061   16.638576    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.812947    5.478551   17.517533    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458812    5.117445   18.287953    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149030    4.755750   19.065342    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.965972    6.979380   19.099668    ( 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 06:15:53  -117.561590  -1.72
iter:   2 06:16:32  -157.997754  -1.12  -1.80
iter:   3 06:17:12  -115.630789  -1.75  -1.39
iter:   4 06:17:51  -111.947060  -2.28  -2.01
iter:   5 06:18:25  -111.259124  -2.89  -2.33
iter:   6 06:19:05  -111.253395  -3.64  -2.54
iter:   7 06:19:45  -111.107990c -3.34  -2.58
iter:   8 06:20:24  -111.096387c -4.30  -2.86
iter:   9 06:21:04  -111.087126c -4.11  -2.94
iter:  10 06:21:43  -111.083015c -4.48  -3.08
iter:  11 06:22:22  -111.082846c -4.97  -3.18
iter:  12 06:23:02  -111.089138c -4.57  -3.25
iter:  13 06:23:42  -111.079100c -5.14  -3.15
iter:  14 06:24:21  -111.079541c -5.27  -3.47
iter:  15 06:25:00  -111.078796c -5.63  -3.52
iter:  16 06:25:40  -111.078338c -5.54  -3.66
iter:  17 06:26:19  -111.078265c -6.05  -3.96
iter:  18 06:26:59  -111.078475c -6.21  -4.04c
iter:  19 06:27:38  -111.078391c -6.43  -4.03c
iter:  20 06:28:16  -111.078288c -6.60  -4.10c
iter:  21 06:28:56  -111.078321c -6.81  -4.18c
iter:  22 06:29:35  -111.078300c -7.10  -4.38c
iter:  23 06:30:13  -111.078315c -7.18  -4.45c
iter:  24 06:30:52  -111.078355c -7.27  -4.64c
iter:  25 06:31:31  -111.078344c -7.65c -4.92c

Converged after 25 iterations.

Dipole moment: (-0.384505, 1.312620, -0.240632) |e|*Ang

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

Kinetic:       -185.950291
Potential:      +25.923708
External:        +0.000000
XC:             +52.594936
Entropy (-ST):   -2.033717
Local:           -2.629838
--------------------------
Free energy:   -112.095203
Extrapolated:  -111.078344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40424    1.48170
  0   288     -0.36718    1.32739
  0   289     -0.34246    1.21301
  0   290     -0.32182    1.11263

  1   287     -0.38942    1.42281
  1   288     -0.34328    1.21690
  1   289     -0.32039    1.10554
  1   290     -0.30443    1.02613


Fermi level: -0.29920

No gap

Forces in eV/Ang:
  0 Pd    0.17029   -0.05116    0.01034
  1 Pd    0.04034    0.00050    0.02832
  2 Pd   -0.01168   -0.04346   -0.08665
  3 Pd    0.02088    0.00085   -0.00830
  4 Pd   -0.05738   -0.08737   -0.15972
  5 Au    0.01040   -0.02564   -0.17098
  6 Pd   -0.04569    0.00220    0.08311
  7 Au   -0.07972    0.00320    0.08429
  8 Pd    0.05152   -0.04444   -0.06482
  9 Pd   -0.06386   -0.01922    0.00745
 10 Pd   -0.03719   -0.04766   -0.05819
 11 Pd    0.05586    0.01456   -0.08009
 12 Pd   -0.07154   -0.02185    0.05629
 13 Au   -0.06347    0.02978   -0.01765
 14 Pd    0.02373   -0.11134    0.04539
 15 Pd    0.06768   -0.01597    0.03323
 16 Au    0.06448    0.02463    0.00959
 17 Au   -0.01756   -0.08365   -0.05203
 18 Pd   -0.00110    0.01603    0.08736
 19 Pd   -0.01054    0.08783    0.10397
 20 Pd    0.07917   -0.07492    0.05433
 21 Pd    0.08688   -0.03974    0.06630
 22 Pd    0.02878   -0.01867    0.02271
 23 Pd   -0.06390   -0.00495   -0.00865
 24 Pd    0.04876   -0.01372   -0.04104
 25 Pd    0.02857    0.02096    0.01067
 26 Pd   -0.00896    0.05229   -0.10885
 27 Pd   -0.07562    0.05136   -0.06244
 28 Pd   -0.05195    0.09240    0.02934
 29 Pd   -0.00349    0.05337    0.04152
 30 Pd   -0.03495    0.03814   -0.04998
 31 Au    0.00641    0.01989    0.06789
 32 Pd   -0.04593    0.07862    0.04284
 33 Au   -0.03212   -0.01795   -0.01100
 34 Au    0.11582    0.02908    0.01521
 35 Pd   -0.01826    0.06336    0.10276
 36 Pd    0.04239   -0.02223   -0.00247
 37 Pd   -0.03633    0.05066   -0.03345
 38 Au   -0.10401    0.01687    0.02790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.376366   -0.031642   10.147636    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135701    2.221356   10.137142    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576477    4.056865   10.873114    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769222    1.860582   10.892950    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255593    3.686877   11.602301    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.440529    1.464208   11.529663    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971938    3.315393   12.533687    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.171525    1.117288   12.521175    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698635    2.920777   13.342226    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915208    0.736327   13.332115    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358622    2.594702   14.120676    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572891    0.364172   14.111198    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086063    2.221376   14.977987    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256891   -0.001701   14.949731    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759090    1.857696   15.788366    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.544825    4.032571   15.790936    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.464584    1.486482   16.634758    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.306485    3.628834   16.628446    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.266291    1.136931   17.559653    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.043226    3.277932   17.544048    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921512    0.742145   18.321923    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670606    2.930149   18.289834    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545198    0.387624   19.129100    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358348    2.593665   19.097937    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876719    4.378627   10.109005    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695319    6.571848   10.075706    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.341072    6.225514   10.863137    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014596    5.799507   11.605742    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772915    5.465724   12.509618    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492709    5.111383   13.302133    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172957    4.747041   14.096323    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.642732    6.599611   14.986632    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.864945    4.361486   14.963335    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.360816    6.224370   15.800938    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.148793    5.828123   16.640047    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.821543    5.484651   17.550466    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459203    5.111613   18.293139    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136741    4.762041   19.057752    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.948606    6.986795   19.108638    ( 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 06:32:29  -114.289268  -1.86
iter:   2 06:33:08  -129.198624  -1.53  -1.95
iter:   3 06:33:49  -113.364848  -2.03  -1.63
iter:   4 06:34:29  -111.524643  -2.62  -2.10
iter:   5 06:35:07  -111.190895  -3.20  -2.45
iter:   6 06:35:47  -111.171890  -3.94  -2.74
iter:   7 06:36:28  -111.147618c -4.04  -2.84
iter:   8 06:37:06  -111.136810c -4.23  -3.00
iter:   9 06:37:45  -111.134024c -4.51  -3.17
iter:  10 06:38:26  -111.134658c -5.11  -3.30
iter:  11 06:39:06  -111.134796c -5.09  -3.35
iter:  12 06:39:44  -111.132261c -4.92  -3.32
iter:  13 06:40:24  -111.131569c -5.53  -3.52
iter:  14 06:41:04  -111.131471c -5.84  -3.69
iter:  15 06:41:41  -111.131238c -5.59  -3.76
iter:  16 06:42:18  -111.131013c -6.30  -4.05c
iter:  17 06:42:55  -111.131274c -6.46  -4.13c
iter:  18 06:43:35  -111.131125c -6.44  -4.10c
iter:  19 06:44:10  -111.131040c -6.75  -4.25c
iter:  20 06:44:49  -111.131045c -7.06  -4.42c
iter:  21 06:45:26  -111.131063c -7.18  -4.48c
iter:  22 06:46:05  -111.131171c -7.23  -4.60c
iter:  23 06:46:41  -111.131119c -7.67c -4.76c

Converged after 23 iterations.

Dipole moment: (-0.214292, 1.276729, -0.233286) |e|*Ang

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

Kinetic:       -189.687795
Potential:      +28.954214
External:        +0.000000
XC:             +53.245566
Entropy (-ST):   -2.019725
Local:           -2.633241
--------------------------
Free energy:   -112.140982
Extrapolated:  -111.131119

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41621    1.49113
  0   288     -0.37538    1.32159
  0   289     -0.35150    1.21082
  0   290     -0.33029    1.10752

  1   287     -0.39844    1.42083
  1   288     -0.35007    1.20398
  1   289     -0.31994    1.05617
  1   290     -0.31201    1.01657


Fermi level: -0.30870

No gap

Forces in eV/Ang:
  0 Pd    0.09961   -0.01098   -0.08681
  1 Pd   -0.02281   -0.04122   -0.00187
  2 Pd   -0.00599   -0.01590   -0.03346
  3 Pd    0.02717   -0.01906   -0.00343
  4 Pd   -0.03878   -0.04346   -0.04797
  5 Au    0.06339   -0.04108   -0.08189
  6 Pd   -0.02640    0.01516    0.04845
  7 Au   -0.02340    0.01528   -0.00533
  8 Pd   -0.02580    0.02836   -0.02043
  9 Pd   -0.05499    0.00261    0.02944
 10 Pd   -0.02772    0.00625   -0.03604
 11 Pd   -0.00417    0.01041   -0.04101
 12 Pd   -0.00901   -0.00536    0.08693
 13 Au   -0.01637   -0.01672    0.04917
 14 Pd    0.04384   -0.00745    0.03779
 15 Pd    0.00078   -0.04870    0.02938
 16 Au    0.00415   -0.03291   -0.00930
 17 Au    0.02330    0.03537   -0.03074
 18 Pd   -0.01667    0.01698    0.01249
 19 Pd   -0.03784    0.05167    0.00733
 20 Pd    0.02929   -0.03937    0.00512
 21 Pd    0.06929   -0.02448    0.00729
 22 Pd    0.06250   -0.04544   -0.03289
 23 Pd   -0.01464   -0.00784   -0.00608
 24 Pd    0.03826   -0.00143   -0.02024
 25 Pd    0.00332    0.05162    0.03041
 26 Pd    0.01475    0.01159   -0.05653
 27 Pd   -0.02377    0.01540    0.01675
 28 Pd   -0.04004    0.03416    0.02457
 29 Pd   -0.01685    0.04141   -0.02114
 30 Pd   -0.05802    0.01586   -0.01157
 31 Au   -0.02476   -0.00376    0.08870
 32 Pd    0.03671   -0.01464    0.05685
 33 Au    0.07912   -0.00605   -0.00045
 34 Au   -0.04887    0.01827   -0.00099
 35 Pd   -0.02226    0.03843    0.02975
 36 Pd    0.06912   -0.01062   -0.02518
 37 Pd   -0.01539    0.02850   -0.03664
 38 Au   -0.08727    0.00265    0.05465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.405156   -0.038360   10.144622    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.140711    2.218749   10.144405    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574245    4.055898   10.864005    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770968    1.861189   10.892713    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245549    3.679677   11.579137    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445332    1.457818   11.495277    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967153    3.318822   12.543510    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163712    1.121281   12.524541    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698444    2.921503   13.336207    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907422    0.736321   13.334942    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.351665    2.595799   14.108311    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573690    0.366278   14.097721    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082854    2.221117   14.990273    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.250207   -0.002289   14.952877    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762035    1.854821   15.793437    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.543017    4.027379   15.794517    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.465729    1.481186   16.634884    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.312113    3.629440   16.622015    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.272965    1.142367   17.576072    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.045800    3.285496   17.559701    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930808    0.735554   18.331150    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680070    2.925671   18.296743    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550310    0.382997   19.129852    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351609    2.595223   19.099610    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884142    4.375956   10.108784    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700487    6.576668   10.080476    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338345    6.228681   10.848880    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002954    5.798090   11.594763    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766530    5.471047   12.512633    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490747    5.116793   13.296492    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163437    4.749580   14.087758    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.635668    6.600259   15.000202    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867650    4.360191   14.970241    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.370743    6.221864   15.800916    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.152576    5.829568   16.640138    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.824030    5.490877   17.569040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467119    5.107756   18.292745    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129160    4.767510   19.049851    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.931054    6.990671   19.119934    ( 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 06:47:42  -112.140902  -2.31
iter:   2 06:48:23  -113.850879  -2.22  -2.20
iter:   3 06:49:01  -112.470183  -2.55  -2.09
iter:   4 06:49:40  -111.240809  -3.22  -2.16
iter:   5 06:50:20  -111.164000  -4.14  -2.76
iter:   6 06:51:00  -111.160014c -4.48  -3.10
iter:   7 06:51:38  -111.157303c -4.73  -3.15
iter:   8 06:52:19  -111.153601c -4.64  -3.26
iter:   9 06:52:59  -111.152908c -5.19  -3.46
iter:  10 06:53:37  -111.152219c -5.42  -3.57
iter:  11 06:54:16  -111.156939c -5.30  -3.72
iter:  12 06:54:56  -111.152097c -5.63  -3.37
iter:  13 06:55:36  -111.152085c -6.25  -3.90
iter:  14 06:56:15  -111.152081c -6.00  -4.01c
iter:  15 06:56:54  -111.152024c -6.53  -4.23c
iter:  16 06:57:35  -111.151999c -6.70  -4.33c
iter:  17 06:58:14  -111.151920c -6.98  -4.50c
iter:  18 06:58:50  -111.151966c -7.34  -4.52c
iter:  19 06:59:28  -111.151979c -7.49c -4.49c

Converged after 19 iterations.

Dipole moment: (0.461254, 1.379648, -0.243400) |e|*Ang

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

Kinetic:       -191.576276
Potential:      +30.475156
External:        +0.000000
XC:             +53.587051
Entropy (-ST):   -2.012659
Local:           -2.631580
--------------------------
Free energy:   -112.158308
Extrapolated:  -111.151979

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42455    1.49973
  0   288     -0.38085    1.31890
  0   289     -0.35901    1.21768
  0   290     -0.33625    1.10700

  1   287     -0.40461    1.42127
  1   288     -0.35420    1.19466
  1   289     -0.32137    1.03301
  1   290     -0.31626    1.00749


Fermi level: -0.31477

No gap

Forces in eV/Ang:
  0 Pd    0.03250   -0.00927   -0.09659
  1 Pd   -0.01824   -0.02075   -0.02104
  2 Pd   -0.00516    0.00144   -0.00099
  3 Pd    0.01985   -0.01182    0.00876
  4 Pd   -0.00683    0.00215    0.00100
  5 Au    0.04676   -0.03447   -0.02902
  6 Pd   -0.02019    0.00904    0.00799
  7 Au   -0.01013    0.00078    0.01118
  8 Pd   -0.02900    0.02425   -0.01930
  9 Pd   -0.03009    0.01532    0.05036
 10 Pd   -0.01719    0.00968   -0.00292
 11 Pd   -0.02768    0.02365   -0.03333
 12 Pd    0.00881   -0.01186    0.04462
 13 Au    0.01317   -0.01617    0.02406
 14 Pd    0.01138   -0.01160    0.03036
 15 Pd    0.02085   -0.00345    0.01743
 16 Au    0.03595    0.02349   -0.02841
 17 Au   -0.02869   -0.01056   -0.00928
 18 Pd   -0.04078    0.01544    0.01375
 19 Pd   -0.00111    0.01068   -0.01103
 20 Pd    0.01330   -0.00318   -0.02569
 21 Pd    0.01341   -0.00261   -0.01368
 22 Pd    0.02397   -0.01696   -0.02452
 23 Pd    0.02485    0.00003   -0.01700
 24 Pd    0.00541   -0.00510    0.00435
 25 Pd    0.01178    0.03010    0.03523
 26 Pd    0.01712   -0.00616   -0.01994
 27 Pd    0.02897    0.00099    0.01439
 28 Pd   -0.02740    0.01312    0.02412
 29 Pd   -0.03961    0.03516   -0.01666
 30 Pd   -0.02026   -0.01199   -0.01063
 31 Au    0.03438   -0.01983    0.06434
 32 Pd    0.00868   -0.01770    0.05108
 33 Au   -0.01726   -0.00410   -0.03865
 34 Au   -0.00851    0.01450    0.00138
 35 Pd   -0.02477    0.01047    0.01317
 36 Pd    0.02619   -0.00143   -0.03327
 37 Pd    0.00496   -0.01020    0.01208
 38 Au   -0.03717   -0.00486    0.03524

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.422302   -0.043029   10.131576    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.141476    2.215661   10.145112    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572522    4.055934   10.859854    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773955    1.860371   10.893923    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240120    3.676983   11.568118    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.453082    1.450642   11.475395    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962532    3.321326   12.548529    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.158236    1.123087   12.528702    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695121    2.924409   13.330550    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900316    0.738393   13.342854    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.346425    2.597131   14.101954    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570649    0.370642   14.087035    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082348    2.218996   15.000658    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.248967   -0.004167   14.956956    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763998    1.851536   15.799486    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.545104    4.025968   15.798076    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.471531    1.481194   16.631087    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310513    3.628157   16.617677    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.270998    1.146525   17.586222    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.048172    3.289586   17.566418    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.936851    0.732702   18.332389    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684946    2.923638   18.298528    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554869    0.379268   19.127378    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351898    2.596158   19.098574    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887811    4.373800   10.109694    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704989    6.582012   10.087088    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338918    6.229238   10.839817    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001638    5.797556   11.590387    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760319    5.475122   12.517205    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484375    5.123557   13.291827    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156972    4.749090   14.082669    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.636847    6.597872   15.013933    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869283    4.357974   14.979700    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.372425    6.219870   15.795669    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.154177    5.832470   16.639672    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.822526    5.494701   17.579904    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473210    5.105837   18.288366    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126220    4.768231   19.048512    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.918762    6.992055   19.129535    ( 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 07:00:27  -111.488250  -2.74
iter:   2 07:01:06  -114.905054  -2.46  -2.44
iter:   3 07:01:44  -111.335073  -2.84  -1.99
iter:   4 07:02:22  -111.179136  -3.59  -2.62
iter:   5 07:03:02  -111.165320c -4.31  -3.08
iter:   6 07:03:40  -111.164078c -4.87  -3.30
iter:   7 07:04:19  -111.162377c -5.12  -3.39
iter:   8 07:04:57  -111.161684c -5.11  -3.54
iter:   9 07:05:36  -111.161654c -5.69  -3.70
iter:  10 07:06:13  -111.161369c -5.82  -3.82
iter:  11 07:06:51  -111.161249c -5.76  -3.71
iter:  12 07:07:29  -111.161398c -6.41  -4.02c
iter:  13 07:08:08  -111.161244c -6.55  -4.11c
iter:  14 07:08:46  -111.161270c -6.49  -4.09c
iter:  15 07:09:25  -111.161222c -6.72  -4.37c
iter:  16 07:10:04  -111.161199c -7.19  -4.48c
iter:  17 07:10:43  -111.161119c -7.28  -4.56c
iter:  18 07:11:22  -111.161145c -7.59c -4.55c

Converged after 18 iterations.

Dipole moment: (0.697012, 1.605776, -0.269211) |e|*Ang

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

Kinetic:       -192.728450
Potential:      +31.413346
External:        +0.000000
XC:             +53.785561
Entropy (-ST):   -2.009113
Local:           -2.627046
--------------------------
Free energy:   -112.165701
Extrapolated:  -111.161145

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42885    1.50540
  0   288     -0.38385    1.31991
  0   289     -0.36350    1.22581
  0   290     -0.33878    1.10580

  1   287     -0.40742    1.42138
  1   288     -0.35579    1.18892
  1   289     -0.32275    1.02605
  1   290     -0.31796    1.00207


Fermi level: -0.31754

No gap

Forces in eV/Ang:
  0 Pd    0.00082   -0.00339   -0.04196
  1 Pd   -0.00723   -0.00688   -0.00474
  2 Pd    0.00205   -0.00199    0.01314
  3 Pd    0.01099   -0.00606    0.01685
  4 Pd    0.00943    0.02392    0.02614
  5 Au    0.01739   -0.01078   -0.00983
  6 Pd   -0.00987   -0.00946   -0.01156
  7 Au   -0.00122   -0.00746   -0.02532
  8 Pd   -0.01789    0.01445    0.00688
  9 Pd   -0.00525    0.02143    0.02486
 10 Pd   -0.01023    0.01318   -0.00356
 11 Pd   -0.00721    0.01288   -0.01348
 12 Pd    0.00584   -0.00500    0.00725
 13 Au    0.01348   -0.01388   -0.00312
 14 Pd    0.01642    0.01289   -0.00131
 15 Pd   -0.00260   -0.00857   -0.01123
 16 Au   -0.00747    0.00967   -0.02468
 17 Au    0.00498    0.01437    0.00359
 18 Pd   -0.00902    0.00038    0.01566
 19 Pd   -0.00729   -0.00801   -0.01434
 20 Pd   -0.00842    0.01601   -0.01349
 21 Pd   -0.00103    0.00481   -0.01882
 22 Pd   -0.00081    0.00516   -0.03378
 23 Pd    0.02506   -0.00282   -0.00460
 24 Pd   -0.00812   -0.00244    0.01542
 25 Pd   -0.00359    0.00980    0.03594
 26 Pd    0.01531   -0.00757    0.00876
 27 Pd    0.03647    0.00477    0.00086
 28 Pd   -0.00962   -0.00857    0.01569
 29 Pd   -0.02055    0.00258   -0.02045
 30 Pd   -0.00009   -0.00821   -0.00464
 31 Au   -0.00686   -0.01148    0.02347
 32 Pd   -0.00614   -0.01966    0.01618
 33 Au    0.00946    0.01100   -0.04006
 34 Au   -0.01635   -0.01069    0.02048
 35 Pd   -0.01468   -0.00069    0.01365
 36 Pd   -0.01107    0.00851   -0.01879
 37 Pd    0.02310   -0.02597    0.01129
 38 Au    0.00267   -0.00993    0.02770

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.000    16.999   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.025    80.025   1.4% ||
Hamiltonian:                                12.600     0.067   0.0% |
 Atomic:                                     2.063     1.191   0.0% |
  XC Correction:                             0.872     0.872   0.0% |
 Calculate atomic Hamiltonians:              6.619     6.619   0.1% |
 Communicate:                                0.029     0.029   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 3.778     3.778   0.1% |
LCAO initialization:                        57.256     0.386   0.0% |
 LCAO eigensolver:                           4.463     0.001   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.259     0.259   0.0% |
  Orbital Layouts:                           0.277     0.277   0.0% |
  Potential matrix:                          3.847     3.847   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              51.264    51.264   0.9% |
 Set positions (LCAO WFS):                   1.143     0.301   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.551     0.551   0.0% |
  ST tci:                                    0.223     0.223   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.433     0.433   0.0% |
Redistribute:                                0.215     0.215   0.0% |
SCF-cycle:                                5637.423   299.371   5.1% |-|
 Davidson:                                4574.954   933.065  16.0% |-----|
  Apply H:                                 473.723   464.373   8.0% |--|
   HMM T:                                    9.350     9.350   0.2% |
  Subspace diag:                           800.434     0.037   0.0% |
   calc_h_matrix:                          593.422   118.542   2.0% ||
    Apply H:                               474.879   465.353   8.0% |--|
     HMM T:                                  9.526     9.526   0.2% |
   diagonalize:                             16.702    16.702   0.3% |
   rotate_psi:                             190.273   190.273   3.3% ||
  calc. matrices:                         1676.754   741.901  12.7% |----|
   Apply H:                                934.853   916.414  15.7% |-----|
    HMM T:                                  18.440    18.440   0.3% |
  diagonalize:                             325.942   325.942   5.6% |-|
  rotate_psi:                              365.035   365.035   6.3% |--|
 Density:                                  464.326     0.007   0.0% |
  Atomic density matrices:                   1.429     1.429   0.0% |
  Mix:                                     187.473   187.473   3.2% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          275.313   275.305   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              282.841     1.675   0.0% |
  Atomic:                                   45.048    24.881   0.4% |
   XC Correction:                           20.167    20.167   0.3% |
  Calculate atomic Hamiltonians:           144.110   144.110   2.5% ||
  Communicate:                               1.977     1.977   0.0% |
  Poisson:                                   1.069     1.069   0.0% |
  XC 3D grid:                               88.963    88.963   1.5% ||
 Orthonormalize:                            15.931     0.003   0.0% |
  calc_s_matrix:                             2.409     2.409   0.0% |
  inverse-cholesky:                          0.250     0.250   0.0% |
  projections:                               9.165     9.165   0.2% |
  rotate_psi_s:                              4.104     4.104   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      29.051    29.051   0.5% |
-------------------------------------------------------------------
Total:                                              5834.006 100.0%

Memory usage: 960.70 MiB
Date: Mon Mar 27 07:11:35 2023
