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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 07:27:40 2023
Arch:   x86_64
Pid:    73801
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: -8387214.729386

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: 175.76 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Au                   
                   Au     Au                   
             Au     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Au       
                PPd    Pd       Au             
           Au                                  
                          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 Au     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 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 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Au     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 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 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 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 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 Pd     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 07:29:29  -144.302900
iter:   2 07:30:08  -139.386125  -1.32  -1.21
iter:   3 07:30:48  -144.469762  -1.56  -1.24
iter:   4 07:31:28  -130.773173  -1.41  -1.23
iter:   5 07:32:07  -123.067251  -0.69  -1.32
iter:   6 07:32:48  -118.340478  -1.43  -1.63
iter:   7 07:33:28  -115.152664  -2.09  -1.80
iter:   8 07:34:08  -113.191381  -2.01  -1.83
iter:   9 07:34:50  -113.276513  -2.34  -1.95
iter:  10 07:35:30  -112.238851  -2.26  -1.98
iter:  11 07:36:12  -112.126529  -3.11  -2.16
iter:  12 07:36:52  -111.869339  -2.99  -2.15
iter:  13 07:37:33  -111.830334  -3.06  -2.27
iter:  14 07:38:14  -111.745197c -3.00  -2.35
iter:  15 07:38:54  -111.654177c -3.76  -2.52
iter:  16 07:39:34  -111.638751c -3.63  -2.62
iter:  17 07:40:16  -111.612197c -4.03  -2.73
iter:  18 07:40:56  -111.606097c -3.97  -2.86
iter:  19 07:41:35  -111.603330c -4.41  -3.04
iter:  20 07:42:17  -111.600906c -4.76  -3.24
iter:  21 07:42:56  -111.606748c -5.16  -3.41
iter:  22 07:43:37  -111.601093c -5.55  -3.29
iter:  23 07:44:16  -111.601040c -5.66  -3.59
iter:  24 07:44:57  -111.601469c -5.83  -3.64
iter:  25 07:45:38  -111.601461c -6.11  -3.65
iter:  26 07:46:18  -111.602088c -5.95  -3.72
iter:  27 07:46:58  -111.600987c -5.82  -3.75
iter:  28 07:47:39  -111.601972c -6.32  -3.65
iter:  29 07:48:20  -111.601412c -6.45  -3.91
iter:  30 07:49:00  -111.601144c -6.36  -4.15c
iter:  31 07:49:42  -111.601146c -7.05  -4.32c
iter:  32 07:50:22  -111.601135c -6.95  -4.39c
iter:  33 07:51:05  -111.601319c -7.21  -4.48c
iter:  34 07:51:45  -111.600848c -7.23  -4.48c
iter:  35 07:52:26  -111.601232c -7.13  -4.25c
iter:  36 07:53:08  -111.601207c -7.66c -4.70c

Converged after 36 iterations.

Dipole moment: (0.000489, 0.319883, -0.010850) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -181.110731
Potential:      +17.712312
External:        +0.000000
XC:             +55.688522
Entropy (-ST):   -2.149394
Local:           -2.816613
--------------------------
Free energy:   -112.675904
Extrapolated:  -111.601207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37399    1.45177
  0   291     -0.35528    1.37425
  0   292     -0.30564    1.14415
  0   293     -0.26778    0.95591

  1   290     -0.35529    1.37429
  1   291     -0.31923    1.20995
  1   292     -0.30602    1.14602
  1   293     -0.28051    1.01950


Fermi level: -0.27661

No gap

Forces in eV/Ang:
  0 Pd    0.09018    0.14639    0.51466
  1 Pd   -0.10730    0.02050    0.33666
  2 Pd    0.27124   -0.02146   -0.13355
  3 Au    0.20052   -0.20710   -0.55264
  4 Pd   -0.00929   -0.13128   -0.45031
  5 Pd    0.22871   -0.15614   -0.26923
  6 Pd   -0.29693    0.08456   -0.09325
  7 Pd   -0.30637    0.07584   -0.11177
  8 Au    0.09080    0.00587    0.04538
  9 Pd   -0.08782   -0.15438    0.07284
 10 Pd   -0.00502   -0.29893    0.11204
 11 Pd    0.22843    0.01077   -0.03555
 12 Au   -0.17962   -0.21882   -0.00697
 13 Pd   -0.00169   -0.00701    0.01563
 14 Au    0.11697   -0.07432    0.31280
 15 Pd    0.03997    0.16147    0.32185
 16 Pd    0.17195    0.01553    0.05887
 17 Pd   -0.06345   -0.01515    0.33316
 18 Pd    0.03922    0.01176    0.39219
 19 Pd    0.00041    0.15041    0.48745
 20 Pd   -0.01895   -0.11192    0.10519
 21 Pd    0.04746   -0.01006    0.03713
 22 Pd    0.06551   -0.00150   -0.07615
 23 Pd    0.02431   -0.02094   -0.27396
 24 Au   -0.25796   -0.01071   -0.36768
 25 Au    0.07485   -0.08512   -0.44110
 26 Pd    0.19981   -0.05801   -0.06284
 27 Pd   -0.19563    0.11609   -0.27641
 28 Pd   -0.19274    0.17918    0.26881
 29 Au   -0.03706    0.17630   -0.07316
 30 Au    0.16802    0.22086    0.02550
 31 Pd   -0.16300   -0.16290    0.17606
 32 Pd    0.06842    0.35978    0.06978
 33 Pd   -0.00812    0.00337    0.28191
 34 Pd    0.12577    0.07362    0.24984
 35 Pd    0.03284    0.03971    0.21769
 36 Pd    0.02404   -0.05724   -0.11663
 37 Pd   -0.11858    0.03914   -0.47930
 38 Pd   -0.25873   -0.08612   -0.60091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288667    0.014639   10.120480    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063752    2.200261   10.102680    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614524    4.027909   10.874885    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.812619    1.811133   10.832976    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278720    3.650559   11.662433    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.507688    1.449861   11.680541    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942205    3.305774   12.517365    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146428    1.106690   12.515513    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699064    2.931536   13.350453    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886369    0.717299   13.353199    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381731    2.534688   14.176345    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610243    0.367446   14.161585    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.056520    2.176330   14.983668    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279479   -0.000701   14.985929    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804264    1.824412   15.834870    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591397    4.046202   15.835776    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502011    1.467028   16.628703    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273304    3.662171   16.656132    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180987    1.100282   17.481260    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971938    3.312359   17.490786    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893256    0.721545   18.271785    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694730    2.929943   18.264979    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593951    0.366219   19.072876    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384663    2.562487   19.053095    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.843518    4.395353   10.032246    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.671631    6.586124   10.024904    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.402213    6.222466   10.881955    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054918    5.873508   11.679823    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747456    5.513448   12.553571    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.481111    5.146792   13.338599    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.193867    4.784879   14.167690    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647847    6.578346   15.001972    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876156    4.432402   14.991344    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381420    6.228604   15.831781    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087059    5.869260   16.647800    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.770014    5.499501   17.463810    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487220    5.123437   18.249604    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165208    4.766707   19.032562    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.946025    6.952392   19.020400    ( 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 07:54:34  -131.041460  -1.29
iter:   2 07:55:37  -218.175440  -0.58  -1.57
iter:   3 07:56:39  -121.327138  -1.30  -1.20
iter:   4 07:57:42  -113.871693  -1.88  -1.87
iter:   5 07:58:42  -112.601702  -2.58  -2.19
iter:   6 07:59:43  -112.505169  -2.80  -2.31
iter:   7 08:00:26  -112.409754c -2.68  -2.29
iter:   8 08:01:08  -111.967900  -3.39  -2.31
iter:   9 08:01:49  -111.915483  -3.84  -2.63
iter:  10 08:02:31  -111.901564c -3.57  -2.76
iter:  11 08:03:13  -111.890489c -4.32  -2.93
iter:  12 08:03:55  -111.887427c -4.63  -3.04
iter:  13 08:04:35  -111.900062c -4.96  -3.09
iter:  14 08:05:18  -111.890278c -4.77  -3.03
iter:  15 08:05:59  -111.885325c -4.71  -3.09
iter:  16 08:06:42  -111.884607c -4.94  -3.30
iter:  17 08:07:24  -111.884652c -5.12  -3.53
iter:  18 08:08:06  -111.885099c -5.44  -3.68
iter:  19 08:08:49  -111.884356c -5.81  -3.78
iter:  20 08:09:29  -111.885020c -5.88  -3.67
iter:  21 08:10:13  -111.884829c -6.45  -3.89
iter:  22 08:10:54  -111.884595c -6.31  -3.97
iter:  23 08:11:38  -111.884645c -6.34  -4.05c
iter:  24 08:12:18  -111.884643c -6.62  -4.18c
iter:  25 08:13:01  -111.884887c -6.79  -4.30c
iter:  26 08:13:44  -111.884492c -6.96  -4.31c
iter:  27 08:14:25  -111.884711c -7.23  -4.30c
iter:  28 08:15:07  -111.884697c -7.22  -4.58c
iter:  29 08:15:50  -111.884636c -7.42c -4.67c

Converged after 29 iterations.

Dipole moment: (-0.204944, -0.089501, 0.050393) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -186.764183
Potential:      +22.343240
External:        +0.000000
XC:             +56.444141
Entropy (-ST):   -2.152058
Local:           -2.831805
--------------------------
Free energy:   -112.960665
Extrapolated:  -111.884636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37960    1.42666
  0   291     -0.36529    1.36642
  0   292     -0.31828    1.14813
  0   293     -0.28318    0.97373

  1   290     -0.36331    1.35780
  1   291     -0.33228    1.21575
  1   292     -0.30951    1.10498
  1   293     -0.28758    0.99572


Fermi level: -0.28844

No gap

Forces in eV/Ang:
  0 Pd    0.06604    0.09522    0.18449
  1 Pd   -0.01687   -0.00231    0.14998
  2 Pd    0.00130   -0.00482   -0.05991
  3 Au    0.13336   -0.01880   -0.20606
  4 Pd   -0.09492    0.01977   -0.16998
  5 Pd   -0.05877    0.04229   -0.18313
  6 Pd    0.03010    0.00232   -0.02962
  7 Pd   -0.01940   -0.00649    0.04298
  8 Au   -0.07410   -0.03832   -0.06781
  9 Pd   -0.02281    0.07520   -0.08991
 10 Pd   -0.00856    0.10596    0.02327
 11 Pd    0.00841    0.03969    0.00141
 12 Au    0.07688    0.05680    0.14405
 13 Pd   -0.01116    0.01201    0.07561
 14 Au   -0.06787    0.04215    0.04073
 15 Pd    0.02017    0.01700    0.04761
 16 Pd    0.08749   -0.03817   -0.01334
 17 Pd    0.09241   -0.02906   -0.08801
 18 Pd    0.16929    0.08319    0.13984
 19 Pd    0.05411    0.00492    0.20295
 20 Pd   -0.02398   -0.03694    0.13226
 21 Pd    0.00767   -0.01541    0.11120
 22 Pd   -0.05509    0.06965   -0.01372
 23 Pd   -0.02335    0.00940   -0.05871
 24 Au   -0.04711   -0.05589   -0.09460
 25 Au    0.09747   -0.13243   -0.13845
 26 Pd    0.04977    0.00272   -0.08511
 27 Pd   -0.09833   -0.06260   -0.12157
 28 Pd   -0.12693    0.01909   -0.11482
 29 Au    0.10482   -0.04907    0.04478
 30 Au   -0.07776   -0.04913    0.06663
 31 Pd   -0.00750    0.02005    0.16656
 32 Pd   -0.01595   -0.09369    0.13784
 33 Pd    0.05834   -0.02411    0.03544
 34 Pd    0.05469   -0.02280   -0.08943
 35 Pd    0.04904   -0.02081    0.22718
 36 Pd   -0.04586    0.00746    0.06207
 37 Pd   -0.10583    0.02798   -0.16083
 38 Pd   -0.16097   -0.04686   -0.22574

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299130    0.030102   10.155766    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.059136    2.200441   10.129481    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.620941    4.026803   10.864200    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.834172    1.803972   10.794076    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266454    3.650044   11.630473    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.505497    1.451632   11.651086    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939182    3.308017   12.511455    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136904    1.107614   12.518394    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691748    2.926807   13.342890    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881449    0.723288   13.343463    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380528    2.541250   14.181881    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616576    0.372734   14.160945    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.062140    2.178497   15.001797    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278023    0.000661   14.995889    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.798343    1.828050   15.847252    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594879    4.052082   15.849239    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517082    1.462540   16.628366    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283574    3.658133   16.652638    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203385    1.111115   17.508053    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978817    3.316451   17.527789    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889774    0.714276   18.291001    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696797    2.927755   18.279953    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588467    0.375027   19.069379    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382258    2.563198   19.039327    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.831590    4.388010   10.011761    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.685731    6.567348    9.997158    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.413137    6.221474   10.869702    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.037925    5.868236   11.658017    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.726899    5.520002   12.545189    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.493565    5.144625   13.342599    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.187867    4.783732   14.176737    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643138    6.577137   15.027176    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875708    4.428800   15.010452    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388640    6.225620   15.842778    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096901    5.868063   16.642204    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776998    5.497775   17.497671    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481951    5.123065   18.254796    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149038    4.771161   19.001096    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.919625    6.944458   18.977890    ( 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 08:16:54  -118.179663  -1.74
iter:   2 08:17:36  -156.989672  -1.15  -1.82
iter:   3 08:18:19  -115.877581  -1.79  -1.42
iter:   4 08:19:02  -112.400725  -2.29  -2.05
iter:   5 08:19:44  -112.169481  -3.19  -2.45
iter:   6 08:20:26  -112.006728  -3.20  -2.55
iter:   7 08:21:09  -111.996942c -4.02  -2.84
iter:   8 08:21:51  -111.988069c -4.09  -2.93
iter:   9 08:22:33  -112.011060c -4.55  -3.03
iter:  10 08:23:16  -111.981382c -4.61  -2.88
iter:  11 08:23:59  -111.980604c -4.91  -3.21
iter:  12 08:24:41  -111.978939c -5.14  -3.31
iter:  13 08:25:23  -111.978570c -5.04  -3.43
iter:  14 08:26:06  -111.978433c -5.52  -3.49
iter:  15 08:26:48  -111.993231c -5.06  -3.53
iter:  16 08:27:30  -111.977921c -5.29  -3.18
iter:  17 08:28:12  -111.978116c -5.65  -3.65
iter:  18 08:28:51  -111.977974c -6.32  -3.93
iter:  19 08:29:32  -111.978234c -6.49  -4.06c
iter:  20 08:30:15  -111.978360c -6.67  -4.21c
iter:  21 08:30:56  -111.978237c -6.76  -4.31c
iter:  22 08:31:36  -111.978444c -7.16  -4.40c
iter:  23 08:32:17  -111.978296c -7.53c -4.41c

Converged after 23 iterations.

Dipole moment: (-0.999991, -0.445205, 0.098179) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -189.867936
Potential:      +24.816412
External:        +0.000000
XC:             +56.980136
Entropy (-ST):   -2.140797
Local:           -2.836510
--------------------------
Free energy:   -113.048695
Extrapolated:  -111.978296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38894    1.41669
  0   291     -0.37414    1.35370
  0   292     -0.33032    1.14945
  0   293     -0.30172    1.00757

  1   290     -0.37165    1.34276
  1   291     -0.34577    1.22396
  1   292     -0.31590    1.07830
  1   293     -0.29585    0.97822


Fermi level: -0.30021

No gap

Forces in eV/Ang:
  0 Pd    0.07375    0.02373   -0.01068
  1 Pd    0.05905   -0.04781    0.04260
  2 Pd   -0.07631    0.02831   -0.00937
  3 Au    0.00828   -0.00443   -0.10495
  4 Pd   -0.05061    0.02782   -0.02488
  5 Pd   -0.07881    0.07986   -0.03474
  6 Pd    0.03071    0.01058    0.03840
  7 Pd    0.03470    0.01976    0.17305
  8 Au   -0.03757    0.03744   -0.05519
  9 Pd   -0.01857   -0.00806   -0.08170
 10 Pd   -0.01039    0.06370   -0.05852
 11 Pd   -0.03219    0.03355   -0.02521
 12 Au    0.05858    0.01825    0.04312
 13 Pd    0.02771   -0.00277    0.01566
 14 Au    0.02052   -0.00873    0.02546
 15 Pd   -0.01790   -0.05121   -0.01695
 16 Pd   -0.00174   -0.00824   -0.01503
 17 Pd    0.03569   -0.02495   -0.09535
 18 Pd    0.12114    0.06921    0.02794
 19 Pd    0.07080   -0.00586    0.12639
 20 Pd    0.03547    0.00183    0.10272
 21 Pd    0.00355   -0.02815    0.05994
 22 Pd   -0.08865    0.05072   -0.02140
 23 Pd   -0.02697    0.03210   -0.01184
 24 Au    0.01579   -0.04181   -0.02584
 25 Au    0.08489   -0.04870   -0.02673
 26 Pd   -0.05092    0.02622   -0.04214
 27 Pd   -0.05092   -0.08504    0.03842
 28 Pd    0.00826   -0.01709   -0.06221
 29 Au   -0.08444    0.01631   -0.02082
 30 Au    0.02576   -0.05353   -0.07145
 31 Pd    0.02958   -0.01206    0.02315
 32 Pd    0.02552   -0.07463    0.05374
 33 Pd    0.01478    0.03253   -0.00426
 34 Pd    0.03419   -0.03353   -0.16297
 35 Pd    0.02199   -0.04729    0.14353
 36 Pd   -0.02202    0.00400    0.06293
 37 Pd   -0.09011    0.03391   -0.02326
 38 Pd   -0.09468   -0.01440    0.00621

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314111    0.040254   10.171944    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.064739    2.193940   10.148320    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.615497    4.030216   10.857782    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.844746    1.798470   10.759790    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255202    3.652208   11.611093    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496415    1.461635   11.633357    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938893    3.311296   12.513876    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134986    1.111671   12.542584    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.685185    2.930702   13.333170    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876134    0.722133   13.329612    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378600    2.548704   14.176708    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616861    0.379341   14.156705    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070049    2.179066   15.013655    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281486    0.000615   15.001503    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.800830    1.827044   15.858737    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593940    4.048677   15.855141    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523798    1.460124   16.626850    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291155    3.653096   16.642081    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228302    1.124590   17.525492    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991112    3.318798   17.563711    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893480    0.710817   18.313098    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698556    2.922918   18.293747    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574894    0.385055   19.064262    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377948    2.567739   19.029822    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.826811    4.379568    9.996944    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.703272    6.553341    9.978978    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.411865    6.224170   10.858994    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022796    5.855877   11.653073    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.719098    5.521895   12.536991    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.485055    5.148453   13.340000    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.191712    4.778488   14.169766    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643817    6.573003   15.040731    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880053    4.421493   15.025093    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392955    6.229343   15.849201    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106488    5.863818   16.620301    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782775    5.490978   17.531669    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477428    5.122802   18.263973    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129546    4.777906   18.981743    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.894462    6.938793   18.957689    ( 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 08:33:22  -113.893576  -2.03
iter:   2 08:34:03  -131.077372  -1.67  -2.07
iter:   3 08:34:43  -113.166065  -2.16  -1.63
iter:   4 08:35:25  -112.080669  -2.77  -2.27
iter:   5 08:36:06  -112.055828  -3.53  -2.81
iter:   6 08:36:48  -112.041052c -4.06  -2.88
iter:   7 08:37:27  -112.036233c -4.57  -3.01
iter:   8 08:38:09  -112.028431c -4.25  -3.07
iter:   9 08:38:50  -112.028447c -4.92  -3.32
iter:  10 08:39:29  -112.026585c -5.16  -3.36
iter:  11 08:40:11  -112.026175c -5.09  -3.48
iter:  12 08:40:52  -112.026513c -5.43  -3.63
iter:  13 08:41:34  -112.025298c -5.73  -3.80
iter:  14 08:42:14  -112.025482c -5.94  -3.60
iter:  15 08:42:54  -112.025321c -5.93  -3.94
iter:  16 08:43:36  -112.025589c -6.27  -4.07c
iter:  17 08:44:15  -112.025552c -6.72  -4.16c
iter:  18 08:44:56  -112.025536c -6.77  -4.22c
iter:  19 08:45:38  -112.025708c -7.03  -4.29c
iter:  20 08:46:18  -112.025352c -6.87  -4.30c
iter:  21 08:46:59  -112.025466c -7.35  -4.37c
iter:  22 08:47:40  -112.025457c -7.36  -4.60c
iter:  23 08:48:21  -112.025522c -7.63c -4.84c

Converged after 23 iterations.

Dipole moment: (-1.721968, -0.586213, 0.115846) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.171205
Potential:      +27.556562
External:        +0.000000
XC:             +57.468915
Entropy (-ST):   -2.127078
Local:           -2.816255
--------------------------
Free energy:   -113.089060
Extrapolated:  -112.025522

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40132    1.41984
  0   291     -0.38370    1.34469
  0   292     -0.34313    1.15529
  0   293     -0.31684    1.02507

  1   290     -0.38110    1.33316
  1   291     -0.35743    1.22418
  1   292     -0.32739    1.07769
  1   293     -0.30478    0.96482


Fermi level: -0.31182

No gap

Forces in eV/Ang:
  0 Pd    0.05520   -0.00911   -0.00101
  1 Pd    0.05802   -0.05617    0.01615
  2 Pd   -0.07607    0.00930   -0.02677
  3 Au   -0.03601    0.01369   -0.03578
  4 Pd   -0.02183    0.00549    0.02596
  5 Pd   -0.00716    0.01805    0.02159
  6 Pd    0.04342   -0.01655    0.02508
  7 Pd    0.00096   -0.00400    0.06500
  8 Au   -0.04720   -0.00335   -0.01412
  9 Pd    0.00508    0.02791   -0.03002
 10 Pd   -0.01559    0.04002   -0.04409
 11 Pd   -0.03796    0.00148   -0.02245
 12 Au    0.06688   -0.00052    0.02637
 13 Pd    0.03051    0.00084   -0.00899
 14 Au    0.00970   -0.03461   -0.02338
 15 Pd    0.00472   -0.03847   -0.01929
 16 Pd    0.01083    0.00223   -0.02344
 17 Pd    0.00051    0.00547   -0.07892
 18 Pd    0.04021    0.00870    0.00257
 19 Pd    0.03859    0.00504    0.05820
 20 Pd    0.01925    0.00801    0.07038
 21 Pd    0.00228    0.00037    0.04998
 22 Pd   -0.03736    0.00781   -0.00279
 23 Pd   -0.01148    0.02126    0.01392
 24 Au    0.02447    0.00572    0.01599
 25 Au   -0.00297    0.00777    0.00600
 26 Pd   -0.03862    0.02448   -0.02237
 27 Pd    0.01782   -0.00116    0.01767
 28 Pd    0.00019   -0.01569   -0.03668
 29 Au   -0.02823    0.03887    0.00435
 30 Au   -0.03409   -0.00523   -0.08218
 31 Pd    0.02636   -0.00911    0.01211
 32 Pd    0.04910   -0.04883    0.01011
 33 Pd    0.00156   -0.02997   -0.05595
 34 Pd    0.01796   -0.01235   -0.06922
 35 Pd   -0.00377   -0.01213    0.05650
 36 Pd   -0.02033   -0.00475    0.02913
 37 Pd   -0.04377    0.04259    0.01376
 38 Pd   -0.05738    0.00785    0.06284

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327996    0.044063   10.182634    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073861    2.183924   10.160458    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604778    4.032300   10.850212    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.845589    1.797171   10.738113    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247539    3.652872   11.603944    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493846    1.466414   11.627222    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943413    3.310400   12.517157    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131990    1.112672   12.558568    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676062    2.930788   13.327859    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874465    0.725809   13.320720    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375597    2.555828   14.169904    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613147    0.381974   14.151951    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.081827    2.178227   15.022698    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286813    0.000835   15.002827    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802936    1.821607   15.861324    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594968    4.043486   15.856985    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529740    1.459404   16.623216    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294049    3.652036   16.628818    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.243652    1.130759   17.535513    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000939    3.321410   17.588633    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896887    0.709713   18.332188    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699842    2.921374   18.306734    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565397    0.389871   19.061686    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374937    2.572108   19.026417    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.826543    4.377292    9.991200    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.709483    6.548254    9.969676    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.407968    6.228144   10.851119    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018514    5.852396   11.650600    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.713814    5.521706   12.529811    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.479663    5.155981   13.339985    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.187914    4.777319   14.156713    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.646577    6.569540   15.049820    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888867    4.413728   15.032973    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395084    6.225585   15.845248    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113475    5.861082   16.604744    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784696    5.487348   17.554068    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472733    5.121683   18.270750    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115386    4.786768   18.972684    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.874910    6.937131   18.953906    ( 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 08:49:22  -112.435411  -2.38
iter:   2 08:50:02  -114.922388  -2.47  -2.40
iter:   3 08:50:44  -112.270696  -2.81  -2.03
iter:   4 08:51:24  -112.076238  -3.58  -2.54
iter:   5 08:52:04  -112.052834c -4.09  -2.95
iter:   6 08:52:46  -112.056713c -4.54  -3.11
iter:   7 08:53:26  -112.045298c -4.59  -3.13
iter:   8 08:54:06  -112.043999c -5.01  -3.40
iter:   9 08:54:47  -112.044206c -5.27  -3.49
iter:  10 08:55:27  -112.042571c -5.39  -3.67
iter:  11 08:56:11  -112.043306c -5.86  -3.75
iter:  12 08:56:57  -112.042943c -6.07  -3.90
iter:  13 08:57:44  -112.042867c -6.08  -3.99
iter:  14 08:58:31  -112.043362c -6.39  -4.13c
iter:  15 08:59:17  -112.043015c -6.58  -4.10c
iter:  16 09:00:03  -112.043062c -6.93  -4.30c
iter:  17 09:00:50  -112.042837c -6.85  -4.35c
iter:  18 09:01:37  -112.042990c -7.25  -4.48c
iter:  19 09:02:22  -112.042889c -7.37  -4.58c
iter:  20 09:03:08  -112.042931c -7.66c -4.66c

Converged after 20 iterations.

Dipole moment: (-1.845706, -0.637934, 0.121968) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.750394
Potential:      +28.831090
External:        +0.000000
XC:             +57.747948
Entropy (-ST):   -2.116731
Local:           -2.813209
--------------------------
Free energy:   -113.101297
Extrapolated:  -112.042931

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40950    1.42295
  0   291     -0.38967    1.33829
  0   292     -0.35179    1.16132
  0   293     -0.32575    1.03255

  1   290     -0.38801    1.33093
  1   291     -0.36383    1.21932
  1   292     -0.33556    1.08141
  1   293     -0.31078    0.95772


Fermi level: -0.31924

No gap

Forces in eV/Ang:
  0 Pd    0.00522   -0.01766   -0.01168
  1 Pd    0.02054   -0.00942    0.00282
  2 Pd   -0.02797   -0.00415    0.00901
  3 Au   -0.00613    0.00907    0.00742
  4 Pd    0.00182   -0.00068    0.02746
  5 Pd    0.00008   -0.00390    0.03351
  6 Pd   -0.00097   -0.00482    0.00465
  7 Pd    0.00368    0.01211    0.00487
  8 Au    0.01984    0.00412   -0.01528
  9 Pd   -0.00334    0.00246   -0.01132
 10 Pd   -0.01014    0.00190   -0.02390
 11 Pd   -0.00029    0.00571   -0.02235
 12 Au    0.00666    0.02179    0.00748
 13 Pd    0.01255   -0.00262   -0.01181
 14 Au    0.02579   -0.03223    0.03022
 15 Pd   -0.00273   -0.02813   -0.00151
 16 Pd    0.00145   -0.00320   -0.00599
 17 Pd    0.01002    0.00808   -0.01362
 18 Pd   -0.02567   -0.01641    0.00261
 19 Pd   -0.00354    0.00899   -0.00073
 20 Pd    0.01207    0.00674    0.00321
 21 Pd   -0.00011    0.00065   -0.00622
 22 Pd    0.00208   -0.01836   -0.02663
 23 Pd    0.01159    0.00472   -0.00565
 24 Au    0.00008    0.00994    0.02130
 25 Au   -0.01425    0.01641    0.02313
 26 Pd   -0.01494    0.00575    0.00247
 27 Pd    0.02238    0.01905    0.00308
 28 Pd    0.02183   -0.00583   -0.00285
 29 Au   -0.05065    0.00015   -0.03446
 30 Au    0.02361   -0.00921   -0.04398
 31 Pd    0.00867   -0.01073    0.01564
 32 Pd    0.00846   -0.00188   -0.00561
 33 Pd   -0.00021   -0.01768   -0.01167
 34 Pd    0.00324   -0.00417    0.00425
 35 Pd   -0.02019    0.01657   -0.00696
 36 Pd   -0.00785   -0.00460   -0.01956
 37 Pd   -0.00961    0.02003   -0.00479
 38 Pd   -0.02248    0.01738    0.03866

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329542    0.042397   10.181991    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076784    2.182143   10.161488    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600771    4.031984   10.850603    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.844897    1.798248   10.737686    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247105    3.652949   11.606624    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493535    1.466416   11.630439    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944001    3.309681   12.517906    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132338    1.113887   12.560175    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.677268    2.931071   13.325807    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874096    0.726683   13.318790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374281    2.556936   14.166835    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612623    0.382742   14.149278    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083705    2.180713   15.024333    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288527    0.000608   15.001711    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.805584    1.817864   15.864355    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594801    4.040029   15.856719    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.530326    1.458968   16.622218    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295432    3.652857   16.625991    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.242087    1.129444   17.536299    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001293    3.322445   17.590068    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898361    0.710412   18.333955    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699888    2.921384   18.307140    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564895    0.388285   19.058777    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375920    2.572938   19.025805    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.826730    4.378218    9.993341    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.708295    6.549638    9.971732    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.406011    6.229101   10.850781    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020773    5.854153   11.650780    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.715711    5.520935   12.528619    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.474228    5.156371   13.336534    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.189714    4.776094   14.151141    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647835    6.568340   15.052193    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.890384    4.412540   15.032991    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395279    6.223249   15.843379    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.114256    5.860386   16.603900    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782681    5.488847   17.554903    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471470    5.121157   18.269303    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.113392    4.789567   18.971819    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.871188    6.938913   18.958097    ( 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 09:04:19  -112.102037  -3.64
iter:   2 09:05:05  -113.710621  -3.01  -2.75
iter:   3 09:05:52  -112.064907  -3.43  -2.12
iter:   4 09:06:39  -112.047127  -4.35  -3.13
iter:   5 09:07:27  -112.045426c -5.11  -3.61
iter:   6 09:08:13  -112.045400c -5.45  -3.71
iter:   7 09:08:58  -112.045019c -5.70  -3.91
iter:   8 09:09:44  -112.045029c -6.36  -4.04c
iter:   9 09:10:30  -112.045430c -6.53  -4.17c
iter:  10 09:11:16  -112.044976c -6.86  -4.20c
iter:  11 09:12:03  -112.045260c -6.82  -4.30c
iter:  12 09:12:49  -112.045145c -7.10  -4.41c
iter:  13 09:13:37  -112.045195c -7.47c -4.63c

Converged after 13 iterations.

Dipole moment: (-1.737277, -0.629663, 0.119119) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.600445
Potential:      +28.708142
External:        +0.000000
XC:             +57.712575
Entropy (-ST):   -2.116476
Local:           -2.807228
--------------------------
Free energy:   -113.103433
Extrapolated:  -112.045195

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41008    1.42432
  0   291     -0.39073    1.34186
  0   292     -0.35202    1.16123
  0   293     -0.32591    1.03208

  1   290     -0.38835    1.33129
  1   291     -0.36369    1.21744
  1   292     -0.33578    1.08127
  1   293     -0.31190    0.96208


Fermi level: -0.31949

No gap

Forces in eV/Ang:
  0 Pd   -0.00383   -0.00151   -0.00602
  1 Pd    0.00162    0.00053    0.00185
  2 Pd    0.00043   -0.00345   -0.00967
  3 Au    0.00467   -0.00410    0.00272
  4 Pd    0.00015    0.00286    0.00542
  5 Pd    0.00483   -0.00820    0.00571
  6 Pd    0.00734   -0.00387   -0.00258
  7 Pd    0.00341    0.00682   -0.00233
  8 Au   -0.00630   -0.01079    0.01259
  9 Pd   -0.00050    0.01308    0.01243
 10 Pd    0.00490    0.00149    0.00458
 11 Pd   -0.00238   -0.01362   -0.00061
 12 Au    0.00613   -0.00810    0.01172
 13 Pd    0.01052    0.00252    0.00001
 14 Au    0.00519   -0.01144    0.00092
 15 Pd   -0.00282   -0.00899   -0.00274
 16 Pd    0.01462   -0.00529   -0.00571
 17 Pd    0.00194    0.00320   -0.00229
 18 Pd   -0.01359   -0.00873    0.00248
 19 Pd   -0.00658    0.00105    0.00410
 20 Pd   -0.00616    0.00371    0.00972
 21 Pd    0.00075    0.00736    0.00686
 22 Pd    0.00101   -0.00389   -0.01615
 23 Pd    0.00667    0.00739   -0.00651
 24 Au   -0.00620    0.00280    0.00816
 25 Au   -0.00253    0.00878    0.00984
 26 Pd   -0.00166   -0.00124   -0.00006
 27 Pd    0.00493    0.01324   -0.00369
 28 Pd   -0.00330    0.00602    0.01314
 29 Au   -0.00045    0.00907   -0.00126
 30 Au   -0.00573    0.01791   -0.01038
 31 Pd   -0.00241   -0.00133    0.00988
 32 Pd    0.01306   -0.00095   -0.00114
 33 Pd    0.00717   -0.02920   -0.02241
 34 Pd    0.00249   -0.00038   -0.00241
 35 Pd   -0.01116    0.01076   -0.00173
 36 Pd   -0.00951   -0.00340   -0.01220
 37 Pd   -0.00661    0.00410   -0.00063
 38 Pd   -0.01119    0.01415    0.02197

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.176    20.175   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.315    88.315   1.4% ||
Hamiltonian:                                13.952     0.092   0.0% |
 Atomic:                                     1.803     0.830   0.0% |
  XC Correction:                             0.973     0.973   0.0% |
 Calculate atomic Hamiltonians:              7.561     7.561   0.1% |
 Communicate:                                0.039     0.039   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.410     4.410   0.1% |
LCAO initialization:                        58.275     0.388   0.0% |
 LCAO eigensolver:                           4.782     0.002   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.496     0.496   0.0% |
  Orbital Layouts:                           0.302     0.302   0.0% |
  Potential matrix:                          3.905     3.905   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              51.987    51.987   0.8% |
 Set positions (LCAO WFS):                   1.119     0.226   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.608     0.608   0.0% |
  ST tci:                                    0.221     0.221   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.607     0.607   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                6157.364   255.802   4.0% |-|
 Davidson:                                5077.390   985.134  15.5% |-----|
  Apply H:                                 557.965   546.337   8.6% |--|
   HMM T:                                   11.628    11.628   0.2% |
  Subspace diag:                           889.379     0.039   0.0% |
   calc_h_matrix:                          666.877   127.431   2.0% ||
    Apply H:                               539.446   527.577   8.3% |--|
     HMM T:                                 11.869    11.869   0.2% |
   diagonalize:                             22.649    22.649   0.4% |
   rotate_psi:                             199.814   199.814   3.1% ||
  calc. matrices:                         1881.703   802.622  12.6% |----|
   Apply H:                               1079.081  1055.584  16.6% |------|
    HMM T:                                  23.497    23.497   0.4% |
  diagonalize:                             403.261   403.261   6.3% |--|
  rotate_psi:                              359.948   359.948   5.6% |-|
 Density:                                  505.528     0.008   0.0% |
  Atomic density matrices:                   3.848     3.848   0.1% |
  Mix:                                     205.860   205.860   3.2% ||
  Multipole moments:                         0.120     0.120   0.0% |
  Pseudo density:                          295.692   295.683   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              299.890     2.063   0.0% |
  Atomic:                                   43.258    22.814   0.4% |
   XC Correction:                           20.445    20.445   0.3% |
  Calculate atomic Hamiltonians:           159.439   159.439   2.5% ||
  Communicate:                               1.331     1.331   0.0% |
  Poisson:                                   1.114     1.114   0.0% |
  XC 3D grid:                               92.685    92.685   1.5% ||
 Orthonormalize:                            18.754     0.003   0.0% |
  calc_s_matrix:                             2.724     2.724   0.0% |
  inverse-cholesky:                          0.369     0.369   0.0% |
  projections:                              10.890    10.890   0.2% |
  rotate_psi_s:                              4.768     4.768   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.887    32.887   0.5% |
-------------------------------------------------------------------
Total:                                              6371.610 100.0%

Memory usage: 921.10 MiB
Date: Mon Mar 27 09:13:52 2023
