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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 03:25:12 2023
Arch:   x86_64
Pid:    4992
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: 173.82 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     Au      Pd     Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Pd             Au             Pd       
                APd    Au       Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     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 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 Au     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 Au     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 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 Au     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Pd    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 03:26:43  -145.834793
iter:   2 03:27:15  -136.890236  -1.26  -1.20
iter:   3 03:27:48  -140.000890  -1.55  -1.26
iter:   4 03:28:22  -138.211874  -1.25  -1.25
iter:   5 03:29:05  -125.465498  -0.75  -1.29
iter:   6 03:29:50  -120.656654  -1.42  -1.60
iter:   7 03:30:36  -114.989970  -1.87  -1.75
iter:   8 03:31:21  -113.112639  -2.04  -1.81
iter:   9 03:32:06  -113.029124  -2.12  -1.92
iter:  10 03:32:51  -112.818924  -2.65  -2.04
iter:  11 03:33:35  -112.342121  -3.07  -2.06
iter:  12 03:34:21  -112.281540  -2.94  -2.16
iter:  13 03:35:05  -112.089591c -3.03  -2.27
iter:  14 03:35:51  -112.021649c -3.22  -2.36
iter:  15 03:36:36  -111.976283c -3.46  -2.49
iter:  16 03:37:21  -111.977482c -3.69  -2.70
iter:  17 03:38:06  -111.979924c -3.87  -2.76
iter:  18 03:38:45  -111.953405c -4.35  -2.81
iter:  19 03:39:30  -111.951721c -4.72  -3.03
iter:  20 03:40:16  -111.950684c -4.56  -3.08
iter:  21 03:41:02  -111.950486c -5.08  -3.16
iter:  22 03:41:48  -111.949409c -5.47  -3.19
iter:  23 03:42:34  -111.953996c -5.20  -3.27
iter:  24 03:43:20  -111.950187c -5.16  -3.23
iter:  25 03:44:05  -111.949703c -5.61  -3.36
iter:  26 03:44:50  -111.949197c -5.77  -3.55
iter:  27 03:45:35  -111.949332c -5.96  -3.70
iter:  28 03:46:20  -111.948879c -5.86  -3.78
iter:  29 03:47:05  -111.949176c -6.44  -4.08c
iter:  30 03:47:49  -111.948767c -6.67  -4.04c
iter:  31 03:48:34  -111.948867c -6.96  -4.06c
iter:  32 03:49:18  -111.948797c -6.59  -4.29c
iter:  33 03:50:03  -111.948879c -7.33  -4.43c
iter:  34 03:50:48  -111.948835c -7.26  -4.49c
iter:  35 03:51:33  -111.948899c -7.55c -4.61c

Converged after 35 iterations.

Dipole moment: (-0.415614, -1.329374, 0.108813) |e|*Ang

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

Kinetic:       -190.606898
Potential:      +27.779955
External:        +0.000000
XC:             +54.489302
Entropy (-ST):   -2.127961
Local:           -2.547278
--------------------------
Free energy:   -113.012880
Extrapolated:  -111.948899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43450    1.43522
  0   288     -0.42217    1.38390
  0   289     -0.40688    1.31690
  0   290     -0.37197    1.15245

  1   287     -0.41273    1.34295
  1   288     -0.38913    1.23498
  1   289     -0.36407    1.11367
  1   290     -0.33899    0.98876


Fermi level: -0.34124

No gap

Forces in eV/Ang:
  0 Pd    0.11010   -0.07183    0.38152
  1 Au    0.25428    0.00217   -0.34682
  2 Au   -0.09037   -0.03170   -0.46858
  3 Pd    0.07549   -0.03630    0.08413
  4 Au   -0.05931    0.28336   -0.51209
  5 Pd   -0.25136   -0.17363   -0.32444
  6 Pd    0.22473    0.24936    0.18705
  7 Au   -0.07938   -0.30019    0.16034
  8 Pd   -0.12623    0.05018    0.14663
  9 Pd    0.02430    0.00548    0.10292
 10 Pd    0.03604    0.19463    0.19759
 11 Au   -0.08088   -0.08958   -0.19400
 12 Pd    0.06217    0.01674    0.13688
 13 Pd    0.21205   -0.19331    0.09261
 14 Pd   -0.33342    0.14288    0.02256
 15 Pd   -0.12191    0.22252   -0.10617
 16 Au    0.04707    0.12072   -0.31267
 17 Pd    0.24924    0.15527   -0.15464
 18 Pd    0.51979    0.03984    0.05149
 19 Pd    0.07433   -0.02388    0.14117
 20 Pd   -0.07070   -0.01435   -0.08245
 21 Pd   -0.32497    0.18444   -0.07203
 22 Au   -0.53218   -0.10227    0.55487
 23 Au    0.24805    0.51724    0.45016
 24 Pd   -0.03332    0.07480    0.16073
 25 Pd    0.08293   -0.13976    0.01702
 26 Pd   -0.05010    0.23301   -0.12651
 27 Pd   -0.03809   -0.13808   -0.31462
 28 Pd   -0.09030   -0.04053    0.22601
 29 Pd   -0.13089    0.01689    0.27964
 30 Pd    0.14942   -0.02855    0.24940
 31 Pd   -0.01700    0.00229   -0.02408
 32 Pd   -0.00852   -0.00623   -0.08930
 33 Pd   -0.28240   -0.27338   -0.04788
 34 Pd    0.18419   -0.43330   -0.13332
 35 Pd    0.15133   -0.06920    0.14587
 36 Pd   -0.11719   -0.02197   -0.12497
 37 Pd   -0.02973   -0.11693   -0.29582
 38 Au    0.16298   -0.20539   -0.03693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290659   -0.007183   10.107165    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099909    2.198429   10.034332    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.578363    4.026885   10.841381    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800117    1.828213   10.896652    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273718    3.692022   11.656255    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459680    1.448111   11.675020    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.994371    3.322254   12.545395    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.169127    1.069087   12.542724    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677361    2.935967   13.360578    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897581    0.733285   13.356207    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385837    2.584044   14.184899    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.579312    0.357411   14.145740    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080699    2.199886   14.998053    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300854   -0.019331   14.993626    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.759226    1.846132   15.805847    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575209    4.052307   15.792974    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.489523    1.477546   16.591549    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304573    3.679214   16.607352    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229044    1.103090   17.447190    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979331    3.294930   17.456159    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888081    0.731303   18.253022    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.657487    2.949394   18.254063    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.534182    0.356142   19.135979    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.407038    2.616305   19.125508    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865982    4.403904   10.085087    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672439    6.580660   10.070716    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377223    6.251568   10.875588    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.070673    5.848091   11.676002    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757701    5.491477   12.549290    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471727    5.130850   13.373879    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192007    4.759938   14.190081    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662446    6.594865   14.981957    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868462    4.395801   14.975435    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.353992    6.200930   15.798803    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092900    5.818569   16.609484    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781863    5.488610   17.456628    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473097    5.126964   18.248770    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.174092    4.751100   19.050910    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.988196    6.940466   19.076798    ( 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 03:52:40  -115.572958  -1.44
iter:   2 03:53:22  -114.808548  -1.95  -1.96
iter:   3 03:53:56  -117.718627  -2.08  -2.00
iter:   4 03:54:29  -112.944031  -2.55  -1.85
iter:   5 03:55:03  -112.496135  -3.02  -2.26
iter:   6 03:55:37  -112.284763  -3.08  -2.40
iter:   7 03:56:10  -112.255714c -3.25  -2.61
iter:   8 03:56:44  -112.220982c -3.82  -2.71
iter:   9 03:57:18  -112.212837c -4.17  -2.88
iter:  10 03:57:51  -112.208212c -4.55  -2.99
iter:  11 03:58:25  -112.205569c -4.45  -3.08
iter:  12 03:58:59  -112.207117c -4.78  -3.21
iter:  13 03:59:33  -112.208922c -4.94  -3.20
iter:  14 04:00:07  -112.205510c -5.18  -3.28
iter:  15 04:00:41  -112.205097c -5.25  -3.56
iter:  16 04:01:14  -112.204872c -5.48  -3.66
iter:  17 04:01:48  -112.204531c -5.69  -3.69
iter:  18 04:02:22  -112.204794c -5.81  -3.77
iter:  19 04:02:56  -112.204004c -6.29  -3.76
iter:  20 04:03:29  -112.204021c -6.54  -3.83
iter:  21 04:04:03  -112.203878c -6.34  -3.94
iter:  22 04:04:36  -112.203847c -6.58  -4.03c
iter:  23 04:05:10  -112.203938c -6.55  -4.09c
iter:  24 04:05:43  -112.203938c -6.79  -4.20c
iter:  25 04:06:17  -112.204472c -6.73  -4.22c
iter:  26 04:06:51  -112.204017c -6.81  -4.02c
iter:  27 04:07:25  -112.204000c -6.80  -4.37c
iter:  28 04:07:59  -112.203993c -7.37  -4.51c
iter:  29 04:08:32  -112.203966c -7.32  -4.60c
iter:  30 04:09:06  -112.203975c -7.52c -4.72c

Converged after 30 iterations.

Dipole moment: (-0.918933, 0.096654, -0.058093) |e|*Ang

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

Kinetic:       -199.571450
Potential:      +35.244452
External:        +0.000000
XC:             +55.772866
Entropy (-ST):   -2.127600
Local:           -2.586043
--------------------------
Free energy:   -113.267775
Extrapolated:  -112.203975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45087    1.44680
  0   288     -0.43360    1.37511
  0   289     -0.41592    1.29675
  0   290     -0.38145    1.13280

  1   287     -0.42481    1.33672
  1   288     -0.40461    1.24435
  1   289     -0.37848    1.11818
  1   290     -0.35085    0.98061


Fermi level: -0.35473

No gap

Forces in eV/Ang:
  0 Pd    0.12693   -0.01641    0.19208
  1 Au    0.17109   -0.04867   -0.00596
  2 Au   -0.00660   -0.01390   -0.16282
  3 Pd   -0.02456    0.01339    0.06105
  4 Au   -0.02031   -0.04852   -0.19002
  5 Pd   -0.03621    0.05082   -0.13751
  6 Pd   -0.11868   -0.04008    0.00954
  7 Au   -0.03959    0.20754    0.01408
  8 Pd    0.06522    0.00878   -0.00030
  9 Pd   -0.06936    0.00310    0.02164
 10 Pd    0.06504    0.06518   -0.16461
 11 Au    0.07095   -0.04167   -0.02927
 12 Pd   -0.01982   -0.01795   -0.01665
 13 Pd   -0.01304   -0.03199    0.07553
 14 Pd   -0.02929    0.01079    0.03736
 15 Pd   -0.11593   -0.00993    0.01877
 16 Au   -0.00299   -0.06474    0.27697
 17 Pd    0.02978   -0.07102    0.03501
 18 Pd    0.03976    0.04626    0.12533
 19 Pd    0.06545    0.01295    0.15216
 20 Pd    0.01029   -0.01277   -0.01235
 21 Pd    0.00096   -0.03637   -0.03391
 22 Au   -0.02604    0.15264    0.09489
 23 Au   -0.02247   -0.04037    0.07315
 24 Pd   -0.01173    0.00589    0.09081
 25 Pd    0.04299   -0.01167    0.04532
 26 Pd   -0.11839    0.06617   -0.09345
 27 Pd   -0.12447   -0.08922   -0.08890
 28 Pd    0.08529   -0.04534    0.04381
 29 Pd   -0.02991   -0.07488   -0.10197
 30 Pd    0.01724    0.00914   -0.10250
 31 Pd   -0.03220    0.01434    0.00569
 32 Pd    0.04388   -0.01421    0.07110
 33 Pd    0.03071    0.08751    0.04257
 34 Pd    0.05169    0.10629    0.03062
 35 Pd    0.06693   -0.01946    0.08107
 36 Pd   -0.09954   -0.06947   -0.05896
 37 Pd    0.03851    0.01811   -0.17945
 38 Au   -0.06268   -0.05945   -0.20557

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306205   -0.010187   10.134398    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.122690    2.193233   10.027707    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.576095    4.024843   10.815792    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798779    1.829027   10.904668    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270510    3.691694   11.626991    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451451    1.450580   11.654639    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.985489    3.322248   12.549647    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163502    1.086222   12.547003    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682195    2.937777   13.363075    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890543    0.733712   13.360310    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393451    2.594409   14.170610    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.585545    0.351386   14.139247    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079641    2.198244   14.998625    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303109   -0.026106   15.003345    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.750325    1.849756   15.810253    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560642    4.055078   15.793159    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.490013    1.472668   16.615933    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312074    3.674258   16.608448    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.242286    1.108750   17.461554    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987650    3.295911   17.474953    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887968    0.729683   18.250271    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.651984    2.948666   18.249175    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.522201    0.370789   19.155754    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.408901    2.620888   19.141139    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864145    4.405828   10.097623    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678492    6.576994   10.075881    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363629    6.262702   10.863358    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056633    5.836116   11.661017    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765312    5.485902   12.557900    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.466253    5.123091   13.367740    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196437    4.760428   14.183363    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658691    6.596447   14.982153    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873032    4.394165   14.981539    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.352422    6.205622   15.802554    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101635    5.822522   16.610476    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791670    5.485323   17.467861    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460374    5.119117   18.240274    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177719    4.751030   19.026513    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.984268    6.930530   19.054060    ( 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 04:09:57  -113.001568  -2.19
iter:   2 04:10:30  -113.056231  -2.43  -2.27
iter:   3 04:11:04  -113.206848c -2.81  -2.31
iter:   4 04:11:38  -112.294725  -3.35  -2.23
iter:   5 04:12:11  -112.280984  -4.18  -2.92
iter:   6 04:12:45  -112.272209c -4.11  -3.02
iter:   7 04:13:18  -112.271716c -4.52  -3.13
iter:   8 04:13:52  -112.268507c -4.73  -3.23
iter:   9 04:14:26  -112.267495c -5.12  -3.37
iter:  10 04:15:02  -112.268930c -5.33  -3.50
iter:  11 04:15:49  -112.267373c -5.42  -3.53
iter:  12 04:16:37  -112.267474c -5.81  -3.73
iter:  13 04:17:24  -112.267227c -5.95  -3.84
iter:  14 04:18:12  -112.267211c -6.19  -4.00
iter:  15 04:18:59  -112.267036c -6.14  -4.10c
iter:  16 04:19:47  -112.266931c -6.65  -4.27c
iter:  17 04:20:34  -112.267088c -7.02  -4.28c
iter:  18 04:21:22  -112.266991c -7.30  -4.29c
iter:  19 04:22:10  -112.267040c -7.10  -4.40c
iter:  20 04:22:57  -112.267066c -7.18  -4.54c
iter:  21 04:23:44  -112.267054c -7.64c -4.71c

Converged after 21 iterations.

Dipole moment: (-1.063879, 1.127072, -0.176904) |e|*Ang

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

Kinetic:       -200.934652
Potential:      +36.310065
External:        +0.000000
XC:             +55.982992
Entropy (-ST):   -2.120713
Local:           -2.565103
--------------------------
Free energy:   -113.327410
Extrapolated:  -112.267054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45617    1.44099
  0   288     -0.43790    1.36453
  0   289     -0.41872    1.27863
  0   290     -0.38960    1.13967

  1   287     -0.43226    1.33985
  1   288     -0.41135    1.24429
  1   289     -0.38223    1.10340
  1   290     -0.35654    0.97533


Fermi level: -0.36148

No gap

Forces in eV/Ang:
  0 Pd    0.11040    0.00351    0.08223
  1 Au    0.10409   -0.05260    0.00409
  2 Au    0.01446   -0.02522   -0.09223
  3 Pd   -0.01513    0.03942    0.04506
  4 Au   -0.05157   -0.03778   -0.16503
  5 Pd    0.00064    0.03941   -0.05995
  6 Pd   -0.06507   -0.02682    0.01188
  7 Au   -0.04209    0.04850    0.02988
  8 Pd    0.03969   -0.04395   -0.02730
  9 Pd   -0.01258    0.00517    0.03138
 10 Pd   -0.02948   -0.01691   -0.01087
 11 Au    0.05051    0.03998    0.02842
 12 Pd   -0.02890    0.00695    0.03018
 13 Pd   -0.04997    0.04079    0.00113
 14 Pd    0.05286   -0.04292   -0.01587
 15 Pd    0.03367   -0.07245   -0.01464
 16 Au    0.02205   -0.00590    0.05810
 17 Pd   -0.03523   -0.05600   -0.02755
 18 Pd   -0.01398    0.05514    0.06030
 19 Pd    0.02221    0.02431    0.07608
 20 Pd    0.02614   -0.01868    0.02796
 21 Pd    0.04341   -0.04672    0.03215
 22 Au   -0.01761    0.06253    0.06934
 23 Au   -0.03168   -0.04005    0.04209
 24 Pd    0.00863   -0.00978    0.05599
 25 Pd   -0.00918    0.02343    0.04991
 26 Pd   -0.06228   -0.00068   -0.04107
 27 Pd   -0.05291    0.01546   -0.00030
 28 Pd   -0.00957    0.01592   -0.02365
 29 Pd    0.04268   -0.01458   -0.09854
 30 Pd   -0.02540    0.01641   -0.06314
 31 Pd    0.00088    0.00371    0.02079
 32 Pd   -0.01576   -0.02481    0.05664
 33 Pd    0.06201    0.03203   -0.00165
 34 Pd   -0.00611    0.06149   -0.03824
 35 Pd    0.01039    0.01018    0.04006
 36 Pd    0.01927   -0.03155   -0.01968
 37 Pd   -0.02394    0.03712   -0.08691
 38 Au   -0.06365   -0.01084   -0.08892

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329933   -0.011405   10.160528    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.149401    2.183245   10.022579    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.576654    4.019887   10.787816    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796705    1.835089   10.915326    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260767    3.688511   11.585960    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446171    1.455856   11.634945    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974479    3.320546   12.554844    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.154190    1.096792   12.554748    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688813    2.932065   13.361155    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886362    0.734721   13.367655    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391885    2.597339   14.165878    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594788    0.354611   14.139472    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075387    2.198917   15.004883    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298224   -0.024047   15.007843    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.752126    1.845761   15.809548    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559574    4.046978   15.789890    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494086    1.471241   16.630410    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311690    3.665345   16.603005    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.249909    1.119714   17.476483    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994759    3.299803   17.494783    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891296    0.726063   18.252843    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.653589    2.942968   18.251754    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.509977    0.384637   19.178987    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.407085    2.621395   19.157638    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864516    4.405721   10.112327    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680005    6.577971   10.085630    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348675    6.268809   10.851425    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043100    5.832959   11.652597    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765589    5.486027   12.559477    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.469682    5.118273   13.353026    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195517    4.762870   14.173658    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657345    6.597602   14.985220    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872094    4.389668   14.991609    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.358722    6.209537   15.803134    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105572    5.829176   16.603544    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.798225    5.485071   17.479480    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.457756    5.111239   18.232993    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.174966    4.755623   19.001499    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.974601    6.923323   19.031887    ( 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 04:24:55  -112.738160  -2.31
iter:   2 04:25:42  -112.916946  -2.57  -2.36
iter:   3 04:26:29  -112.747894c -3.04  -2.40
iter:   4 04:27:16  -112.324812  -3.59  -2.37
iter:   5 04:28:03  -112.307673  -4.34  -2.98
iter:   6 04:28:51  -112.304648c -4.53  -3.14
iter:   7 04:29:38  -112.302912c -4.62  -3.23
iter:   8 04:30:25  -112.302336c -5.03  -3.40
iter:   9 04:31:06  -112.302349c -5.14  -3.49
iter:  10 04:31:51  -112.302369c -5.37  -3.66
iter:  11 04:32:37  -112.302564c -5.80  -3.63
iter:  12 04:33:22  -112.302231c -6.04  -3.76
iter:  13 04:34:07  -112.302084c -5.88  -3.88
iter:  14 04:34:53  -112.302018c -6.28  -4.06c
iter:  15 04:35:39  -112.301854c -6.48  -4.15c
iter:  16 04:36:24  -112.301900c -6.68  -4.19c
iter:  17 04:37:09  -112.301715c -6.98  -4.22c
iter:  18 04:37:55  -112.301779c -7.14  -4.20c
iter:  19 04:38:41  -112.301829c -7.00  -4.34c
iter:  20 04:39:27  -112.301852c -7.37  -4.45c
iter:  21 04:40:13  -112.301878c -7.41c -4.54c

Converged after 21 iterations.

Dipole moment: (-0.894854, 1.548348, -0.226079) |e|*Ang

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

Kinetic:       -201.991508
Potential:      +37.141446
External:        +0.000000
XC:             +56.147472
Entropy (-ST):   -2.112810
Local:           -2.542883
--------------------------
Free energy:   -113.358283
Extrapolated:  -112.301878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46184    1.43439
  0   288     -0.44422    1.36026
  0   289     -0.42329    1.26602
  0   290     -0.39896    1.14976

  1   287     -0.43965    1.34022
  1   288     -0.41771    1.23987
  1   289     -0.38649    1.08833
  1   290     -0.36227    0.96747


Fermi level: -0.36878

No gap

Forces in eV/Ang:
  0 Pd    0.04833    0.00357   -0.03115
  1 Au    0.01586   -0.02454    0.01063
  2 Au   -0.01294    0.00050   -0.02699
  3 Pd    0.01751    0.02373    0.02880
  4 Au    0.01619   -0.03685   -0.08026
  5 Pd    0.01574   -0.01360   -0.00011
  6 Pd   -0.03790    0.00461    0.02559
  7 Au   -0.00928    0.01972    0.04308
  8 Pd   -0.01818    0.02810   -0.03564
  9 Pd    0.00439   -0.00114    0.03569
 10 Pd   -0.01912    0.00242   -0.01535
 11 Au   -0.01911    0.02348   -0.01660
 12 Pd    0.00469    0.01227    0.04139
 13 Pd    0.00992    0.01869   -0.00853
 14 Pd    0.03624   -0.02696    0.00492
 15 Pd    0.04400   -0.00782   -0.03179
 16 Au    0.01230    0.00397    0.01293
 17 Pd   -0.02249    0.00354   -0.02595
 18 Pd   -0.01025    0.02837    0.00042
 19 Pd    0.01299    0.00976   -0.00271
 20 Pd    0.01318   -0.01408    0.01839
 21 Pd    0.03890   -0.01161    0.03137
 22 Au   -0.00568   -0.00778    0.02930
 23 Au   -0.01774   -0.00789    0.01273
 24 Pd    0.00495   -0.00859    0.01701
 25 Pd   -0.01035    0.01696    0.04674
 26 Pd    0.01594   -0.00655    0.02297
 27 Pd   -0.03592    0.02281    0.04851
 28 Pd   -0.02862   -0.00569    0.01356
 29 Pd    0.03372    0.01804   -0.05654
 30 Pd   -0.04204   -0.01794   -0.05076
 31 Pd    0.00566   -0.04254    0.02406
 32 Pd   -0.00253   -0.01041    0.00152
 33 Pd    0.02817   -0.01754   -0.01126
 34 Pd   -0.03949   -0.00727   -0.06584
 35 Pd    0.00247   -0.00279   -0.02247
 36 Pd    0.06145   -0.00126   -0.01148
 37 Pd   -0.06575    0.01518   -0.01005
 38 Au   -0.04576    0.01896    0.02617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343350   -0.011647   10.165933    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.160319    2.177265   10.021773    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.574752    4.018605   10.774696    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798384    1.839525   10.922423    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260316    3.683204   11.562682    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445832    1.455457   11.627830    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966196    3.320920   12.559921    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150214    1.103697   12.562611    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688454    2.934738   13.356572    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885110    0.734850   13.374423    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390125    2.599770   14.161099    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.595081    0.357468   14.136404    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074980    2.200431   15.011703    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298884   -0.022215   15.009052    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.755799    1.842003   15.810632    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563000    4.044742   15.785063    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496630    1.470867   16.638234    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309856    3.663331   16.598560    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.252278    1.126482   17.481663    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999099    3.302006   17.501247    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893648    0.723255   18.255346    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658022    2.940267   18.255651    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.504737    0.388480   19.190666    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.404803    2.621394   19.165137    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864968    4.404892   10.119415    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679849    6.579794   10.094427    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.345700    6.270885   10.850137    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033695    5.833548   11.654873    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762926    5.484553   12.562839    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473950    5.118544   13.341949    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190583    4.761128   14.164299    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.657276    6.592581   14.988985    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872173    4.387147   14.994713    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.363322    6.208580   15.802280    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102594    5.829936   16.593641    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801335    5.484179   17.480643    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463348    5.108338   18.228759    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166376    4.758480   18.991451    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.966216    6.922787   19.027479    ( 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 04:41:21  -112.388761  -2.86
iter:   2 04:42:07  -113.140175  -3.10  -2.75
iter:   3 04:42:52  -112.345111  -3.41  -2.28
iter:   4 04:43:37  -112.315873  -4.25  -2.96
iter:   5 04:44:22  -112.314721c -4.79  -3.38
iter:   6 04:45:08  -112.314248c -4.99  -3.41
iter:   7 04:45:53  -112.313576c -5.08  -3.58
iter:   8 04:46:38  -112.313533c -5.67  -3.70
iter:   9 04:47:24  -112.313646c -5.73  -3.86
iter:  10 04:48:10  -112.313457c -5.96  -3.98
iter:  11 04:48:48  -112.313581c -6.30  -3.92
iter:  12 04:49:21  -112.313427c -6.51  -4.12c
iter:  13 04:49:54  -112.313317c -6.60  -4.29c
iter:  14 04:50:27  -112.313293c -6.92  -4.46c
iter:  15 04:50:59  -112.313232c -7.14  -4.55c
iter:  16 04:51:29  -112.313299c -7.37  -4.59c
iter:  17 04:51:59  -112.313261c -7.71c -4.65c

Converged after 17 iterations.

Dipole moment: (-0.829777, 1.558603, -0.227576) |e|*Ang

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

Kinetic:       -201.746201
Potential:      +36.876758
External:        +0.000000
XC:             +56.149704
Entropy (-ST):   -2.109125
Local:           -2.538960
--------------------------
Free energy:   -113.367824
Extrapolated:  -112.313261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46442    1.43301
  0   288     -0.44744    1.36158
  0   289     -0.42600    1.26499
  0   290     -0.40170    1.14886

  1   287     -0.44247    1.33977
  1   288     -0.41993    1.23655
  1   289     -0.38821    1.08233
  1   290     -0.36412    0.96208


Fermi level: -0.37170

No gap

Forces in eV/Ang:
  0 Pd    0.00929    0.00248   -0.01812
  1 Au    0.00168   -0.01252    0.01328
  2 Au    0.01102    0.00753   -0.00492
  3 Pd    0.00701   -0.00189    0.02122
  4 Au    0.00245   -0.02257   -0.06114
  5 Pd    0.02096   -0.01678    0.00221
  6 Pd   -0.00283   -0.00448    0.00121
  7 Au    0.00681   -0.02771    0.00848
  8 Pd   -0.02019    0.01696   -0.01939
  9 Pd   -0.00814    0.01004    0.01519
 10 Pd   -0.02851   -0.00938    0.00258
 11 Au   -0.01108    0.04469    0.01054
 12 Pd    0.01448    0.00273    0.03601
 13 Pd   -0.00424    0.01687   -0.00149
 14 Pd    0.02706   -0.00628    0.01700
 15 Pd    0.02988   -0.01264   -0.01677
 16 Au    0.00654    0.00560   -0.02720
 17 Pd   -0.00822   -0.00052   -0.01796
 18 Pd   -0.00941   -0.00144    0.00558
 19 Pd    0.00975    0.01099   -0.01021
 20 Pd    0.00511   -0.00036    0.00869
 21 Pd    0.01921    0.00869    0.01653
 22 Au   -0.00067   -0.00939    0.00695
 23 Au   -0.01120   -0.00328    0.00080
 24 Pd   -0.01083   -0.00262    0.01409
 25 Pd    0.00651    0.01606    0.04915
 26 Pd    0.01300   -0.00993    0.00646
 27 Pd    0.01874    0.03389    0.01216
 28 Pd   -0.02690    0.00850   -0.00329
 29 Pd    0.01322    0.01101   -0.04039
 30 Pd   -0.02642   -0.00518   -0.01886
 31 Pd    0.01176   -0.01617    0.01784
 32 Pd   -0.01194   -0.01508   -0.00044
 33 Pd    0.00996   -0.00785   -0.02029
 34 Pd   -0.01503   -0.02011   -0.01515
 35 Pd   -0.01554    0.00048   -0.01459
 36 Pd    0.01941    0.00204   -0.01100
 37 Pd   -0.03107    0.00318    0.00549
 38 Au   -0.02436    0.00328    0.01305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.353001   -0.011651   10.168964    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.168495    2.171756   10.023031    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.575654    4.018898   10.764966    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799884    1.841423   10.930055    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.259798    3.676866   11.538685    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448242    1.453261   11.622498    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960632    3.319984   12.562683    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148752    1.104692   12.567838    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685989    2.938480   13.351571    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882272    0.736630   13.380329    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385487    2.600295   14.157556    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.594593    0.365505   14.136384    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076801    2.201321   15.020552    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298252   -0.019160   15.010483    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761173    1.839514   15.814284    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567738    4.041463   15.780353    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498919    1.470889   16.640685    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308310    3.661299   16.593867    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.252944    1.130077   17.486899    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003622    3.305010   17.505040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895654    0.721726   18.257683    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662780    2.940046   18.259586    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.501202    0.390880   19.199185    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.401897    2.620818   19.170302    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863232    4.404253   10.126481    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681500    6.582949   10.107029    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344479    6.271365   10.848906    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030804    5.838001   11.656082    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758410    5.484773   12.564445    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477534    5.119351   13.329189    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184547    4.759772   14.155952    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658709    6.588126   14.993617    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870730    4.383279   14.997138    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367241    6.207913   15.799115    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099876    5.828181   16.587090    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801280    5.483596   17.480347    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467384    5.106286   18.224104    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.158123    4.760491   18.984745    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.957774    6.921900   19.024323    ( 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 04:52:45  -112.351710  -2.93
iter:   2 04:53:17  -112.544101  -3.50  -2.91
iter:   3 04:53:50  -112.349811c -3.77  -2.56
iter:   4 04:54:22  -112.320979c -4.50  -2.93
iter:   5 04:55:02  -112.320145c -4.97  -3.43
iter:   6 04:55:37  -112.319553c -5.05  -3.49
iter:   7 04:56:20  -112.319391c -5.31  -3.67
iter:   8 04:56:57  -112.319508c -5.69  -3.81
iter:   9 04:57:31  -112.319357c -5.80  -3.94
iter:  10 04:58:04  -112.319595c -6.17  -4.08c
iter:  11 04:58:37  -112.319333c -6.41  -4.08c
iter:  12 04:59:11  -112.319367c -6.60  -4.16c
iter:  13 04:59:44  -112.319262c -6.65  -4.32c
iter:  14 05:00:17  -112.319223c -7.02  -4.49c
iter:  15 05:00:51  -112.319240c -7.17  -4.55c
iter:  16 05:01:24  -112.319228c -7.48c -4.63c

Converged after 16 iterations.

Dipole moment: (-0.891686, 1.457607, -0.216870) |e|*Ang

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

Kinetic:       -201.725232
Potential:      +36.846060
External:        +0.000000
XC:             +56.147405
Entropy (-ST):   -2.106344
Local:           -2.534288
--------------------------
Free energy:   -113.372400
Extrapolated:  -112.319228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46639    1.43218
  0   288     -0.45038    1.36488
  0   289     -0.42859    1.26693
  0   290     -0.40371    1.14808

  1   287     -0.44468    1.33990
  1   288     -0.42131    1.23278
  1   289     -0.38933    1.07711
  1   290     -0.36521    0.95666


Fermi level: -0.37388

No gap

Forces in eV/Ang:
  0 Pd   -0.00873   -0.00413   -0.02533
  1 Au   -0.00960   -0.00456   -0.00125
  2 Au    0.00102   -0.00326    0.00899
  3 Pd    0.01495   -0.00547    0.00188
  4 Au    0.01860    0.00362   -0.01708
  5 Pd    0.00767   -0.00188    0.00598
  6 Pd   -0.00412    0.00586    0.00111
  7 Au    0.00598   -0.00758    0.00775
  8 Pd   -0.01054    0.02018    0.00200
  9 Pd    0.00346    0.00750    0.02597
 10 Pd    0.00509    0.00474   -0.01329
 11 Au   -0.01538    0.01233   -0.00355
 12 Pd    0.00337   -0.00639    0.00463
 13 Pd    0.00329   -0.00538    0.00925
 14 Pd    0.00282    0.01111    0.01331
 15 Pd    0.00041    0.00767   -0.01440
 16 Au    0.00383    0.00023   -0.01493
 17 Pd    0.00631    0.00151   -0.00301
 18 Pd   -0.00066   -0.01421    0.00208
 19 Pd   -0.00350   -0.00161   -0.00610
 20 Pd   -0.00051    0.00565    0.00012
 21 Pd    0.00070    0.01556    0.00236
 22 Au   -0.00451   -0.00999   -0.01485
 23 Au   -0.00166    0.00458   -0.00663
 24 Pd   -0.00377    0.00310   -0.00099
 25 Pd    0.00340   -0.00441    0.01739
 26 Pd    0.02982   -0.00762    0.01257
 27 Pd    0.00828    0.00077    0.01166
 28 Pd   -0.00660   -0.00046    0.01602
 29 Pd   -0.00362    0.00536   -0.00745
 30 Pd   -0.00649    0.00117   -0.01079
 31 Pd    0.00425   -0.00539   -0.00163
 32 Pd   -0.00563    0.00176   -0.01409
 33 Pd   -0.00694   -0.00703   -0.01476
 34 Pd   -0.00547   -0.01895    0.00671
 35 Pd   -0.00849    0.00093   -0.01269
 36 Pd   -0.00840    0.01114   -0.01060
 37 Pd   -0.00676   -0.01175    0.01669
 38 Au   -0.00445   -0.00788    0.01232

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.978    16.978   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.473    77.473   1.3% ||
Hamiltonian:                                11.275     0.068   0.0% |
 Atomic:                                     2.514     1.513   0.0% |
  XC Correction:                             1.001     1.001   0.0% |
 Calculate atomic Hamiltonians:              4.976     4.976   0.1% |
 Communicate:                                0.147     0.147   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 3.532     3.532   0.1% |
LCAO initialization:                        48.870     0.376   0.0% |
 LCAO eigensolver:                           4.246     0.002   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.362     0.362   0.0% |
  Orbital Layouts:                           0.305     0.305   0.0% |
  Potential matrix:                          3.498     3.498   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              43.222    43.222   0.7% |
 Set positions (LCAO WFS):                   1.027     0.258   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.495     0.495   0.0% |
  ST tci:                                    0.211     0.211   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.616     0.616   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                5599.171   249.806   4.3% |-|
 Davidson:                                4621.017   907.370  15.7% |-----|
  Apply H:                                 484.054   473.204   8.2% |--|
   HMM T:                                   10.850    10.850   0.2% |
  Subspace diag:                           799.319     0.043   0.0% |
   calc_h_matrix:                          592.080   117.575   2.0% ||
    Apply H:                               474.505   463.604   8.0% |--|
     HMM T:                                 10.901    10.901   0.2% |
   diagonalize:                             15.992    15.992   0.3% |
   rotate_psi:                             191.204   191.204   3.3% ||
  calc. matrices:                         1696.615   727.148  12.6% |----|
   Apply H:                                969.467   947.515  16.4% |------|
    HMM T:                                  21.952    21.952   0.4% |
  diagonalize:                             405.090   405.090   7.0% |--|
  rotate_psi:                              328.568   328.568   5.7% |-|
 Density:                                  445.417     0.008   0.0% |
  Atomic density matrices:                   1.435     1.435   0.0% |
  Mix:                                     179.159   179.159   3.1% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          264.711   264.704   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              267.454     1.779   0.0% |
  Atomic:                                   39.491    16.471   0.3% |
   XC Correction:                           23.020    23.020   0.4% |
  Calculate atomic Hamiltonians:           136.507   136.507   2.4% ||
  Communicate:                               4.789     4.789   0.1% |
  Poisson:                                   0.927     0.927   0.0% |
  XC 3D grid:                               83.961    83.961   1.5% ||
 Orthonormalize:                            15.477     0.002   0.0% |
  calc_s_matrix:                             2.326     2.326   0.0% |
  inverse-cholesky:                          0.211     0.211   0.0% |
  projections:                               8.915     8.915   0.2% |
  rotate_psi_s:                              4.022     4.022   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.155    28.155   0.5% |
-------------------------------------------------------------------
Total:                                              5782.571 100.0%

Memory usage: 929.48 MiB
Date: Mon Mar 27 05:01:35 2023
