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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 06:55:38 2023
Arch:   x86_64
Pid:    68921
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: -8007837.612181

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.31 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Au                          
             Au     Au      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PAu             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Au       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    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     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:58:14  -146.682128
iter:   2 06:59:01  -143.044699  -1.26  -1.20
iter:   3 06:59:47  -142.400571  -1.62  -1.23
iter:   4 07:00:35  -136.295776  -1.45  -1.24
iter:   5 07:01:22  -128.738191  -0.82  -1.29
iter:   6 07:02:10  -123.817654  -1.00  -1.49
iter:   7 07:02:57  -116.811364  -1.81  -1.76
iter:   8 07:03:44  -114.578853  -2.11  -1.82
iter:   9 07:04:33  -114.238146  -2.15  -1.89
iter:  10 07:05:19  -113.675193  -2.41  -1.96
iter:  11 07:06:06  -113.090465  -2.78  -2.03
iter:  12 07:06:53  -113.028249  -3.02  -2.11
iter:  13 07:07:39  -112.903601c -2.93  -2.17
iter:  14 07:08:26  -112.818106c -3.35  -2.23
iter:  15 07:09:12  -112.770197c -3.22  -2.28
iter:  16 07:09:54  -112.908657c -3.10  -2.44
iter:  17 07:10:35  -112.784360c -3.56  -2.40
iter:  18 07:11:21  -112.646693c -3.34  -2.54
iter:  19 07:12:08  -112.642531c -3.95  -3.02
iter:  20 07:12:55  -112.641746c -4.44  -3.12
iter:  21 07:13:44  -112.642435c -5.11  -3.19
iter:  22 07:14:32  -112.641046c -5.04  -3.18
iter:  23 07:15:20  -112.645232c -4.65  -3.24
iter:  24 07:16:08  -112.639908c -5.32  -3.26
iter:  25 07:16:56  -112.639966c -5.91  -3.61
iter:  26 07:17:44  -112.639195c -6.01  -3.69
iter:  27 07:18:31  -112.638800c -6.16  -3.89
iter:  28 07:19:19  -112.639283c -6.42  -3.99
iter:  29 07:20:07  -112.638699c -6.58  -4.00c
iter:  30 07:20:54  -112.638994c -6.99  -4.10c
iter:  31 07:21:41  -112.638887c -7.55c -4.16c

Converged after 31 iterations.

Dipole moment: (1.867007, 0.220220, -0.056154) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -187.278904
Potential:      +17.310753
External:        +0.000000
XC:             +61.458913
Entropy (-ST):   -2.249096
Local:           -3.005100
--------------------------
Free energy:   -113.763435
Extrapolated:  -112.638887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39789    1.44509
  0   293     -0.39040    1.41455
  0   294     -0.36926    1.32340
  0   295     -0.31587    1.06834

  1   292     -0.37377    1.34340
  1   293     -0.34711    1.22095
  1   294     -0.32934    1.13498
  1   295     -0.30488    1.01350


Fermi level: -0.30218

No gap

Forces in eV/Ang:
  0 Pd    0.14226    0.10852    0.59856
  1 Pd    0.05078    0.07232    0.44348
  2 Pd    0.05156   -0.06887    0.15001
  3 Pd    0.06569    0.19979    0.13345
  4 Pd   -0.04634    0.00405   -0.18910
  5 Pd   -0.03089   -0.00383   -0.18383
  6 Pd   -0.11945   -0.01505   -0.18872
  7 Pd   -0.21922    0.13398    0.02587
  8 Pd    0.14074   -0.09683   -0.10856
  9 Pd    0.08049    0.04939    0.20388
 10 Pd    0.05139    0.06943   -0.07945
 11 Pd   -0.02877   -0.08404   -0.15053
 12 Pd   -0.18346   -0.28572   -0.22288
 13 Pd    0.06896    0.09227   -0.17780
 14 Pd   -0.10689   -0.30076   -0.29759
 15 Pd    0.07713    0.18765   -0.43572
 16 Au    0.09355   -0.29874   -0.43014
 17 Pd    0.25703    0.09018   -0.29047
 18 Pd    0.32522   -0.16439    0.17258
 19 Au   -0.19459   -0.05510    0.73916
 20 Pd   -0.05955   -0.17453   -0.02631
 21 Au   -0.42221    0.04312    0.55915
 22 Pd    0.02959   -0.22239    0.07387
 23 Au    0.37086   -0.06568    0.60021
 24 Pd   -0.10165   -0.09972    0.29361
 25 Au    0.08715   -0.09711   -0.37979
 26 Pd    0.09305    0.00320    0.11046
 27 Pd   -0.18041   -0.07328   -0.23703
 28 Pd   -0.03219   -0.04187    0.05034
 29 Pd    0.06688   -0.03458    0.02064
 30 Pd   -0.14478    0.06269   -0.05499
 31 Pd    0.09721    0.12887   -0.11336
 32 Au    0.05302    0.12619   -0.30129
 33 Pd   -0.07297   -0.09034   -0.25075
 34 Pd    0.01066    0.02208    0.17754
 35 Pd    0.00451    0.38170    0.25581
 36 Au   -0.04448    0.42176    0.35908
 37 Pd    0.00685    0.17691   -0.29089
 38 Pd   -0.22257   -0.10267   -0.54629

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293874    0.010852   10.128870    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079559    2.205444   10.113362    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592556    4.023167   10.903240    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799137    1.851822   10.901584    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275015    3.664091   11.688554    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481727    1.465092   11.689081    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959952    3.295813   12.507817    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155143    1.112504   12.529276    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704057    2.921266   13.335058    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903200    0.737676   13.366303    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387371    2.571524   14.157194    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584523    0.357965   14.150087    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056135    2.169640   14.962077    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286544    0.009227   14.966585    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781878    1.801767   15.773831    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595113    4.048820   15.760018    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494171    1.435600   16.579801    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305351    3.672704   16.593768    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209586    1.082667   17.459298    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.952438    3.291808   17.515956    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889196    0.715284   18.258634    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.647763    2.935261   18.317180    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590359    0.344130   19.087877    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.419318    2.558013   19.140511    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859147    4.386452   10.098375    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.672860    6.584924   10.031035    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.391537    6.228586   10.899285    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056440    5.854570   11.683761    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763510    5.491342   12.531724    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491503    5.125703   13.347979    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162586    4.769061   14.159640    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673866    6.607522   14.973029    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.874615    4.409042   14.954236    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374935    6.219232   15.778515    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.075546    5.864106   16.640569    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.767180    5.533699   17.467621    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.480368    5.171337   18.297173    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177750    4.780483   19.051401    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.949640    6.950736   19.025862    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 07:22:46  -127.975307  -1.32
iter:   2 07:23:33  -192.833687  -0.83  -1.64
iter:   3 07:24:19  -121.585857  -1.57  -1.27
iter:   4 07:25:06  -113.866484  -1.97  -1.84
iter:   5 07:25:53  -113.145968  -2.51  -2.22
iter:   6 07:26:40  -113.042016  -3.16  -2.45
iter:   7 07:27:26  -113.031846c -3.43  -2.56
iter:   8 07:28:12  -113.014079c -3.61  -2.61
iter:   9 07:28:59  -112.952753c -3.72  -2.64
iter:  10 07:29:45  -112.945819c -4.26  -2.92
iter:  11 07:30:30  -112.940043c -4.67  -3.01
iter:  12 07:31:17  -112.937164c -4.58  -3.09
iter:  13 07:32:04  -112.937716c -4.68  -3.23
iter:  14 07:32:49  -112.942598c -4.89  -3.36
iter:  15 07:33:36  -112.937735c -5.25  -3.37
iter:  16 07:34:23  -112.937787c -5.22  -3.39
iter:  17 07:35:10  -112.937157c -5.63  -3.67
iter:  18 07:35:56  -112.937505c -5.72  -3.74
iter:  19 07:36:41  -112.937146c -5.99  -3.82
iter:  20 07:37:28  -112.936929c -6.05  -3.97
iter:  21 07:38:14  -112.936116c -6.29  -4.10c
iter:  22 07:39:01  -112.936869c -6.70  -3.98
iter:  23 07:39:50  -112.936689c -6.72  -4.15c
iter:  24 07:40:36  -112.936677c -6.80  -4.31c
iter:  25 07:41:23  -112.936598c -7.22  -4.42c
iter:  26 07:42:10  -112.936689c -7.21  -4.46c
iter:  27 07:42:55  -112.936671c -7.35  -4.70c
iter:  28 07:43:41  -112.936758c -7.50c -4.77c

Converged after 28 iterations.

Dipole moment: (0.824732, -0.396068, 0.002621) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -197.128664
Potential:      +26.027881
External:        +0.000000
XC:             +62.291004
Entropy (-ST):   -2.244003
Local:           -3.004977
--------------------------
Free energy:   -114.058759
Extrapolated:  -112.936758

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40928    1.43303
  0   293     -0.40587    1.41909
  0   294     -0.38678    1.33737
  0   295     -0.32298    1.03215

  1   292     -0.38736    1.33994
  1   293     -0.36315    1.22888
  1   294     -0.34106    1.12194
  1   295     -0.31659    1.00018


Fermi level: -0.31655

No gap

Forces in eV/Ang:
  0 Pd    0.07965    0.06671    0.32872
  1 Pd    0.02230    0.02704    0.20711
  2 Pd    0.04249    0.03450    0.03829
  3 Pd    0.03731    0.01575    0.08265
  4 Pd   -0.07212    0.01526   -0.14835
  5 Pd   -0.03930    0.01388   -0.12848
  6 Pd   -0.07699    0.00582    0.07501
  7 Pd   -0.02898   -0.02704    0.02857
  8 Pd    0.05588   -0.05163   -0.04834
  9 Pd   -0.06100   -0.04767   -0.13992
 10 Pd   -0.00659    0.03986   -0.12187
 11 Pd    0.05140   -0.04319   -0.19433
 12 Pd    0.02831    0.03782   -0.00214
 13 Pd    0.01439   -0.05356   -0.12109
 14 Pd   -0.04772    0.14329    0.07686
 15 Pd   -0.03713   -0.04291    0.12019
 16 Au   -0.01023    0.17410    0.14954
 17 Pd   -0.04395   -0.07762    0.01258
 18 Pd    0.05103    0.04626   -0.00560
 19 Au    0.06759   -0.01671    0.19973
 20 Pd    0.06731   -0.02175   -0.01909
 21 Au    0.11134    0.01971    0.12277
 22 Pd   -0.01748    0.11459   -0.08962
 23 Au    0.04663    0.08763    0.02057
 24 Pd   -0.01209   -0.00826    0.14476
 25 Au    0.14743   -0.06366   -0.08473
 26 Pd   -0.03963    0.01833    0.00378
 27 Pd   -0.12081   -0.07694   -0.07992
 28 Pd    0.03574    0.07990   -0.12471
 29 Pd    0.00907   -0.00494   -0.11842
 30 Pd    0.06428    0.04221   -0.08406
 31 Pd   -0.02127   -0.01561   -0.04461
 32 Au   -0.11666   -0.10659    0.15934
 33 Pd   -0.01663   -0.04783   -0.02524
 34 Pd    0.09335   -0.06781   -0.15979
 35 Pd    0.05249   -0.06171    0.06091
 36 Au   -0.09776   -0.13902    0.15454
 37 Pd   -0.10558    0.06114   -0.05819
 38 Pd   -0.10406   -0.06995   -0.19184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305354    0.020263   10.176470    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082982    2.209801   10.144623    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598214    4.025642   10.910323    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804497    1.857379   10.913225    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266199    3.665846   11.668624    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476815    1.466544   11.671437    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949200    3.296164   12.512450    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147759    1.112097   12.532912    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712895    2.913736   13.327665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898035    0.733381   13.354825    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387631    2.577235   14.142275    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589622    0.351608   14.125841    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055734    2.168326   14.957574    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289447    0.005106   14.949868    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774585    1.811761   15.776581    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592508    4.047696   15.764887    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494838    1.449019   16.588004    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305441    3.665898   16.589589    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221424    1.084604   17.461986    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.956142    3.288916   17.552069    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895455    0.709551   18.256031    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.651917    2.938254   18.341384    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589003    0.352468   19.079439    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.431545    2.566388   19.154266    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855872    4.383634   10.119912    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.690737    6.576066   10.014447    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388962    6.230662   10.901816    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.039703    5.844708   11.670436    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766822    5.499325   12.518978    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493782    5.124498   13.335356    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166880    4.774902   14.149346    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673390    6.608274   14.965954    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862805    4.399741   14.965983    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371710    6.212244   15.770938    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086013    5.857075   16.626403    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773036    5.534224   17.479216    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.468770    5.164130   18.321039    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166274    4.790592   19.039434    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.933938    6.941080   18.994310    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 07:44:54  -117.127000  -1.99
iter:   2 07:45:42  -146.725401  -1.34  -1.91
iter:   3 07:46:30  -116.420309  -1.95  -1.49
iter:   4 07:47:13  -113.238462  -2.41  -2.04
iter:   5 07:47:54  -113.061304  -3.14  -2.60
iter:   6 07:48:44  -113.045694c -3.82  -2.83
iter:   7 07:49:28  -113.035354c -4.19  -2.92
iter:   8 07:50:17  -113.024250c -4.12  -3.03
iter:   9 07:51:06  -113.037942c -4.84  -3.24
iter:  10 07:51:55  -113.024274c -4.99  -3.06
iter:  11 07:52:41  -113.022628c -5.06  -3.28
iter:  12 07:53:27  -113.021962c -5.47  -3.45
iter:  13 07:54:15  -113.021525c -5.39  -3.53
iter:  14 07:54:57  -113.021436c -5.53  -3.50
iter:  15 07:55:41  -113.026640c -5.36  -3.51
iter:  16 07:56:26  -113.021300c -5.48  -3.50
iter:  17 07:57:13  -113.021467c -5.91  -3.76
iter:  18 07:57:57  -113.021315c -6.55  -4.02c
iter:  19 07:58:42  -113.021510c -6.34  -4.00c
iter:  20 07:59:31  -113.021547c -6.72  -4.23c
iter:  21 08:00:20  -113.021451c -7.05  -4.27c
iter:  22 08:01:06  -113.021609c -7.02  -4.41c
iter:  23 08:01:56  -113.021306c -7.14  -4.46c
iter:  24 08:02:47  -113.021388c -7.55c -4.56c

Converged after 24 iterations.

Dipole moment: (-0.186878, -0.435254, 0.003320) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -197.085949
Potential:      +25.883488
External:        +0.000000
XC:             +62.281838
Entropy (-ST):   -2.231953
Local:           -2.984788
--------------------------
Free energy:   -114.137364
Extrapolated:  -113.021388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41894    1.44132
  0   293     -0.41159    1.41128
  0   294     -0.39528    1.34133
  0   295     -0.32924    1.02538

  1   292     -0.39661    1.34719
  1   293     -0.37408    1.24453
  1   294     -0.34517    1.10464
  1   295     -0.32156    0.98696


Fermi level: -0.32416

No gap

Forces in eV/Ang:
  0 Pd    0.07735    0.02094    0.12488
  1 Pd    0.03176   -0.01742    0.08898
  2 Pd    0.00242    0.02703   -0.03213
  3 Pd    0.00057   -0.00930    0.02980
  4 Pd   -0.04554   -0.00728   -0.08701
  5 Pd   -0.01906    0.02252   -0.08075
  6 Pd    0.00016    0.03498    0.15918
  7 Pd    0.02152   -0.01984    0.07883
  8 Pd   -0.03532    0.02915    0.05851
  9 Pd   -0.03976   -0.00184   -0.05606
 10 Pd   -0.02112    0.01135   -0.02569
 11 Pd    0.02541    0.05656    0.01917
 12 Pd    0.00750    0.03563    0.04784
 13 Pd   -0.03266   -0.00844   -0.01588
 14 Pd    0.02342    0.04812    0.05253
 15 Pd   -0.04042   -0.01628    0.07589
 16 Au   -0.00837    0.03546    0.01318
 17 Pd   -0.01290   -0.02180    0.01375
 18 Pd   -0.00507    0.03270   -0.06928
 19 Au    0.05061    0.00736    0.11265
 20 Pd    0.08322   -0.03189   -0.01923
 21 Au    0.08479    0.00248    0.07524
 22 Pd   -0.04568    0.04104   -0.11263
 23 Au    0.03157    0.04855   -0.01257
 24 Pd    0.02941    0.01471    0.07136
 25 Au    0.09837   -0.03084   -0.06104
 26 Pd   -0.03877    0.01603   -0.07997
 27 Pd   -0.06284   -0.07322   -0.01262
 28 Pd   -0.01414   -0.00118   -0.00173
 29 Pd   -0.01556    0.00391   -0.00593
 30 Pd    0.00321    0.00855   -0.04607
 31 Pd   -0.02805   -0.06452   -0.02979
 32 Au    0.02176   -0.05059    0.04971
 33 Pd    0.02160   -0.00156   -0.00411
 34 Pd   -0.00147   -0.02155   -0.17304
 35 Pd    0.04486   -0.08288   -0.00312
 36 Au   -0.02443   -0.05804    0.05833
 37 Pd   -0.10083    0.05709   -0.04157
 38 Pd   -0.06288   -0.03007   -0.08468

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324044    0.028542   10.222048    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090079    2.209470   10.176311    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601361    4.030148   10.909557    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807403    1.860383   10.924093    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254882    3.665364   11.644614    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471479    1.470724   11.649373    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943736    3.301831   12.537908    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145830    1.110339   12.547481    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712153    2.914496   13.333134    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890581    0.732073   13.343848    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384903    2.582081   14.131510    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595336    0.357447   14.118047    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054568    2.170167   14.960983    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286038    0.003309   14.938832    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774375    1.819698   15.782564    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585864    4.046905   15.773795    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.494862    1.456195   16.587976    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306508    3.660884   16.586719    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229007    1.088667   17.453776    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.963428    3.288363   17.593060    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910680    0.700054   18.251590    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.662179    2.940309   18.369593    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581388    0.359587   19.058763    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.445824    2.576663   19.164702    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858211    4.383763   10.143242    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714588    6.566516    9.993605    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382795    6.234101   10.891039    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020950    5.828144   11.660481    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765359    5.501612   12.514533    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492909    5.124263   13.329906    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.167246    4.779255   14.137283    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669812    6.599582   14.957046    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.862584    4.389524   14.974832    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373140    6.208266   15.764361    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089826    5.851186   16.594968    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782621    5.525534   17.486179    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.459884    5.157093   18.343912    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.145569    4.805879   19.024595    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.915049    6.931289   18.961960    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 08:04:00  -114.561145  -2.05
iter:   2 08:04:49  -129.895391  -1.76  -2.14
iter:   3 08:05:39  -114.159187  -2.29  -1.64
iter:   4 08:06:26  -113.125873  -2.85  -2.24
iter:   5 08:07:15  -113.093264  -3.54  -2.80
iter:   6 08:08:05  -113.088687c -4.25  -2.94
iter:   7 08:08:54  -113.077514c -4.39  -2.99
iter:   8 08:09:42  -113.082371c -4.57  -3.16
iter:   9 08:10:31  -113.073794c -4.70  -3.16
iter:  10 08:11:20  -113.074404c -5.19  -3.41
iter:  11 08:12:07  -113.072543c -5.24  -3.48
iter:  12 08:12:55  -113.072381c -5.36  -3.57
iter:  13 08:13:44  -113.072309c -5.64  -3.70
iter:  14 08:14:34  -113.072462c -5.87  -3.82
iter:  15 08:15:22  -113.071794c -6.11  -4.03c
iter:  16 08:16:08  -113.072178c -6.12  -3.86
iter:  17 08:16:58  -113.071959c -6.64  -4.20c
iter:  18 08:17:47  -113.072226c -6.96  -4.26c
iter:  19 08:18:34  -113.072224c -6.87  -4.25c
iter:  20 08:19:24  -113.072242c -6.98  -4.37c
iter:  21 08:20:14  -113.072164c -7.33  -4.50c
iter:  22 08:21:02  -113.072241c -7.74c -4.62c

Converged after 22 iterations.

Dipole moment: (-0.974740, -0.543642, 0.016780) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -196.777423
Potential:      +25.568529
External:        +0.000000
XC:             +62.207357
Entropy (-ST):   -2.213963
Local:           -2.963722
--------------------------
Free energy:   -114.179222
Extrapolated:  -113.072241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43162    1.44752
  0   293     -0.42176    1.40723
  0   294     -0.40713    1.34443
  0   295     -0.34243    1.03561

  1   292     -0.40848    1.35037
  1   293     -0.38737    1.25460
  1   294     -0.35349    1.09069
  1   295     -0.33009    0.97396


Fermi level: -0.33530

No gap

Forces in eV/Ang:
  0 Pd    0.05240   -0.02544   -0.06362
  1 Pd    0.04297   -0.01871    0.01008
  2 Pd   -0.02759   -0.00749   -0.04926
  3 Pd   -0.01526    0.00671   -0.00659
  4 Pd   -0.01240   -0.02570   -0.02126
  5 Pd   -0.00965    0.01166    0.00257
  6 Pd    0.01361    0.00839    0.06780
  7 Pd    0.03850    0.00461    0.07917
  8 Pd   -0.02728    0.03571    0.03122
  9 Pd    0.00519    0.00589    0.02237
 10 Pd   -0.01857    0.01471    0.01163
 11 Pd   -0.03685    0.04942    0.00969
 12 Pd    0.01029    0.01026    0.08774
 13 Pd   -0.02288   -0.00468    0.02089
 14 Pd   -0.00046   -0.04042    0.05007
 15 Pd    0.02825   -0.00304    0.05323
 16 Au    0.01284    0.01142   -0.00736
 17 Pd    0.00460    0.01813    0.00843
 18 Pd   -0.00459   -0.01165   -0.05030
 19 Au    0.01606    0.02779    0.03225
 20 Pd   -0.00120   -0.00724   -0.03283
 21 Au    0.03322   -0.01173    0.03060
 22 Pd   -0.00507   -0.00845   -0.07106
 23 Au    0.01759   -0.03271   -0.03148
 24 Pd    0.03187    0.00294    0.00024
 25 Au    0.01195   -0.00786   -0.03252
 26 Pd    0.02396    0.01305   -0.05768
 27 Pd   -0.03419   -0.01275    0.02409
 28 Pd   -0.01893   -0.00781    0.02080
 29 Pd   -0.00145    0.02405    0.01051
 30 Pd   -0.04835   -0.02735   -0.01637
 31 Pd   -0.00249   -0.01212   -0.00264
 32 Au    0.02675    0.01170    0.04491
 33 Pd    0.00066   -0.01151   -0.00650
 34 Pd   -0.01604   -0.02121   -0.06264
 35 Pd   -0.02279   -0.02155   -0.03301
 36 Au    0.00239    0.01335   -0.01500
 37 Pd   -0.01890    0.04753   -0.02643
 38 Pd   -0.01741   -0.00037   -0.03531

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334999    0.027933   10.227654    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096984    2.207699   10.186737    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599178    4.030194   10.904317    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806685    1.862509   10.926529    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250430    3.662325   11.635588    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468804    1.473002   11.643909    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943125    3.303781   12.550749    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149242    1.110660   12.560048    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709874    2.918021   13.336834    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889452    0.732072   13.343556    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382236    2.585435   14.129318    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592281    0.363614   14.114817    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055519    2.171403   14.971710    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283084    0.001963   14.937463    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773278    1.817034   15.789908    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588058    4.046359   15.782184    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.496599    1.460306   16.587898    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307391    3.661530   16.586628    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231315    1.088007   17.446704    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.966923    3.291327   17.608459    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913653    0.696856   18.246472    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.668202    2.939579   18.381178    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579428    0.360597   19.045693    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.451993    2.575230   19.164501    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862051    4.383729   10.149815    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.722111    6.562867    9.984000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.384541    6.236524   10.882602    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011544    5.822692   11.660086    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763195    5.502010   12.514802    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492927    5.127042   13.328742    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.161773    4.777317   14.132025    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668943    6.596907   14.954369    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.864365    4.388266   14.983145    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372983    6.205266   15.761423    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089786    5.846740   16.580603    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782024    5.521791   17.484790    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.457282    5.156958   18.348858    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.138549    4.815545   19.017318    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.907821    6.928427   18.948204    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 08:22:14  -113.387530  -2.74
iter:   2 08:23:05  -118.393254  -2.34  -2.44
iter:   3 08:23:53  -113.204565  -2.81  -1.88
iter:   4 08:24:40  -113.091415  -3.62  -2.72
iter:   5 08:25:32  -113.089050c -4.46  -3.28
iter:   6 08:26:23  -113.087235c -4.92  -3.33
iter:   7 08:27:11  -113.086217c -4.98  -3.44
iter:   8 08:27:58  -113.086582c -5.29  -3.60
iter:   9 08:28:49  -113.085975c -5.85  -3.79
iter:  10 08:29:38  -113.086682c -5.90  -3.76
iter:  11 08:30:25  -113.086319c -5.84  -3.90
iter:  12 08:31:16  -113.086150c -6.17  -4.06c
iter:  13 08:32:07  -113.086022c -6.63  -4.19c
iter:  14 08:32:57  -113.085903c -6.71  -4.27c
iter:  15 08:33:43  -113.085750c -6.90  -4.40c
iter:  16 08:34:34  -113.086106c -7.17  -4.50c
iter:  17 08:35:21  -113.085787c -7.25  -4.33c
iter:  18 08:36:08  -113.085851c -7.50c -4.60c

Converged after 18 iterations.

Dipole moment: (-1.050844, -0.462729, 0.008610) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -196.245909
Potential:      +25.089807
External:        +0.000000
XC:             +62.133231
Entropy (-ST):   -2.207370
Local:           -2.959296
--------------------------
Free energy:   -114.189536
Extrapolated:  -113.085851

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43520    1.45008
  0   293     -0.42525    1.40953
  0   294     -0.40969    1.34281
  0   295     -0.34697    1.04362

  1   292     -0.41183    1.35222
  1   293     -0.39012    1.25373
  1   294     -0.35679    1.09251
  1   295     -0.33187    0.96815


Fermi level: -0.33824

No gap

Forces in eV/Ang:
  0 Pd    0.02568   -0.01515   -0.02806
  1 Pd    0.02932   -0.01447    0.01274
  2 Pd   -0.01207    0.00067   -0.01784
  3 Pd   -0.01201   -0.00025    0.00646
  4 Pd   -0.00488   -0.02319    0.00229
  5 Pd    0.02017   -0.00394    0.02066
  6 Pd    0.00898    0.00401    0.02555
  7 Pd    0.01383   -0.00036    0.01210
  8 Pd   -0.01739    0.03950    0.02535
  9 Pd    0.00973    0.00599    0.01625
 10 Pd   -0.00777    0.00351    0.01607
 11 Pd   -0.02671    0.02540    0.01631
 12 Pd    0.00744    0.00937    0.05426
 13 Pd   -0.02580   -0.00678    0.01672
 14 Pd    0.00993   -0.01849    0.02716
 15 Pd    0.01305    0.00051    0.01838
 16 Au    0.00685   -0.01336   -0.02537
 17 Pd    0.01041    0.02055    0.01167
 18 Pd   -0.00434   -0.01656   -0.02292
 19 Au    0.00367    0.01309    0.01433
 20 Pd   -0.02327   -0.00017   -0.01582
 21 Au    0.00115   -0.00107    0.00826
 22 Pd   -0.00367   -0.01986   -0.04522
 23 Au    0.01570   -0.01547   -0.03776
 24 Pd    0.01107    0.00477    0.00205
 25 Au    0.00215    0.00085    0.00591
 26 Pd    0.00849    0.00047   -0.02954
 27 Pd    0.01164    0.01821    0.00950
 28 Pd   -0.00993   -0.00845    0.01888
 29 Pd   -0.01421    0.00931   -0.01535
 30 Pd   -0.02606   -0.02117   -0.00210
 31 Pd    0.00014   -0.01750   -0.00162
 32 Au    0.02685    0.00150    0.00932
 33 Pd    0.00610   -0.00269   -0.01084
 34 Pd   -0.02956    0.00150   -0.01612
 35 Pd   -0.01320   -0.00135   -0.02035
 36 Au   -0.00308    0.01993   -0.02688
 37 Pd   -0.00189    0.02013   -0.01435
 38 Pd    0.00882   -0.00081   -0.02049

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343187    0.026233   10.229021    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103822    2.205215   10.194311    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597174    4.030703   10.900485    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805037    1.863327   10.929242    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247533    3.658004   11.631538    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470746    1.473226   11.643918    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943508    3.305122   12.559440    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151945    1.110456   12.565956    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707062    2.924678   13.341470    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889974    0.732575   13.344585    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380194    2.587384   14.129870    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587868    0.368987   14.114540    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057094    2.173480   14.983074    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278319    0.000057   14.938305    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774074    1.814777   15.796854    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590223    4.045961   15.788445    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498081    1.460930   16.585072    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308989    3.664141   16.588363    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232012    1.085691   17.441017    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.969148    3.293994   17.617896    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911770    0.695476   18.242331    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.671093    2.939454   18.387578    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577990    0.358871   19.033819    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.457009    2.573430   19.159198    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864734    4.384361   10.153869    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.726402    6.561182    9.980931    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.385869    6.237498   10.875510    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009232    5.822950   11.660429    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761325    5.501540   12.516637    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490791    5.129185   13.324861    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156746    4.773988   14.129218    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668488    6.593139   14.952739    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.868031    4.387013   14.988358    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373758    6.203485   15.758462    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086074    5.845040   16.572078    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780502    5.519945   17.482034    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.455002    5.158787   18.348049    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.134915    4.822283   19.012126    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.905783    6.926633   18.938602    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 08:37:24  -113.327542  -2.96
iter:   2 08:38:13  -117.425803  -2.45  -2.49
iter:   3 08:39:00  -113.162328  -2.91  -1.92
iter:   4 08:39:47  -113.094964  -3.72  -2.85
iter:   5 08:40:37  -113.094061c -4.72  -3.30
iter:   6 08:41:24  -113.092851c -5.16  -3.39
iter:   7 08:42:10  -113.092305c -5.06  -3.49
iter:   8 08:43:00  -113.092657c -5.52  -3.68
iter:   9 08:43:50  -113.092158c -6.11  -3.86
iter:  10 08:44:37  -113.092827c -5.97  -3.83
iter:  11 08:45:24  -113.092372c -6.10  -3.98
iter:  12 08:46:14  -113.092243c -6.49  -4.16c
iter:  13 08:47:02  -113.092133c -6.86  -4.29c
iter:  14 08:47:48  -113.092097c -7.00  -4.42c
iter:  15 08:48:36  -113.091975c -7.07  -4.52c
iter:  16 08:49:22  -113.092215c -7.42c -4.67c

Converged after 16 iterations.

Dipole moment: (-1.039237, -0.292273, -0.009425) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -195.404146
Potential:      +24.364140
External:        +0.000000
XC:             +62.005666
Entropy (-ST):   -2.203481
Local:           -2.956135
--------------------------
Free energy:   -114.193955
Extrapolated:  -113.092215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43625    1.44903
  0   293     -0.42731    1.41265
  0   294     -0.41081    1.34194
  0   295     -0.34935    1.04897

  1   292     -0.41323    1.35257
  1   293     -0.39119    1.25260
  1   294     -0.35915    1.09771
  1   295     -0.33226    0.96355


Fermi level: -0.33955

No gap

Forces in eV/Ang:
  0 Pd    0.00938   -0.00737   -0.01217
  1 Pd    0.01097   -0.00600    0.00221
  2 Pd    0.00089   -0.01173   -0.00150
  3 Pd    0.01321    0.00190    0.01643
  4 Pd    0.00884   -0.00225    0.00759
  5 Pd    0.00774   -0.00342    0.02441
  6 Pd   -0.00626    0.00160    0.00110
  7 Pd    0.00578    0.00023    0.00736
  8 Pd    0.00394    0.00805    0.00051
  9 Pd    0.00187    0.01086    0.01477
 10 Pd    0.00347   -0.00181    0.00617
 11 Pd   -0.01336   -0.00132   -0.00949
 12 Pd    0.00190   -0.00770    0.00304
 13 Pd   -0.00437   -0.00526   -0.01012
 14 Pd    0.00472   -0.00249    0.00653
 15 Pd    0.01122   -0.00153   -0.00449
 16 Au    0.00070   -0.00138   -0.01921
 17 Pd    0.00170    0.00175    0.00264
 18 Pd   -0.00168   -0.00533   -0.00579
 19 Au   -0.00768    0.00155    0.00651
 20 Pd   -0.02028    0.00661   -0.00081
 21 Au   -0.00752    0.00075   -0.00145
 22 Pd   -0.00368   -0.00174   -0.01513
 23 Au    0.00763   -0.00117   -0.02821
 24 Pd   -0.00227    0.00132   -0.00140
 25 Au   -0.00582    0.00128    0.01955
 26 Pd    0.01706   -0.00531   -0.00448
 27 Pd    0.00952    0.01384    0.00684
 28 Pd   -0.00846    0.00653    0.00610
 29 Pd   -0.00208   -0.00116   -0.01723
 30 Pd   -0.00408   -0.00818   -0.00992
 31 Pd    0.00420   -0.00235   -0.01051
 32 Au   -0.00637    0.00035   -0.00166
 33 Pd   -0.01010   -0.00177   -0.02292
 34 Pd   -0.00628   -0.00288   -0.00095
 35 Pd   -0.00571    0.00136   -0.00399
 36 Au   -0.00655    0.00949   -0.01510
 37 Pd    0.00127    0.00108    0.00616
 38 Pd    0.01307    0.00454   -0.00404

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.171    19.171   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    101.862   101.862   1.5% ||
Hamiltonian:                                15.649     0.092   0.0% |
 Atomic:                                     2.437     1.518   0.0% |
  XC Correction:                             0.918     0.918   0.0% |
 Calculate atomic Hamiltonians:              8.217     8.217   0.1% |
 Communicate:                                0.338     0.338   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 4.494     4.494   0.1% |
LCAO initialization:                       100.495     0.573   0.0% |
 LCAO eigensolver:                           7.657     0.002   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.056     0.056   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           0.613     0.613   0.0% |
  Potential matrix:                          6.828     6.828   0.1% |
  Sum over cells:                            0.090     0.090   0.0% |
 LCAO to grid:                              90.497    90.497   1.3% ||
 Set positions (LCAO WFS):                   1.767     0.354   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.977     0.977   0.0% |
  ST tci:                                    0.289     0.289   0.0% |
  mktci:                                     0.145     0.145   0.0% |
PWDescriptor:                                0.731     0.731   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                6565.744   153.544   2.2% ||
 Davidson:                                5544.520  1071.175  15.7% |-----|
  Apply H:                                 579.317   562.997   8.2% |--|
   HMM T:                                   16.320    16.320   0.2% |
  Subspace diag:                           958.101     0.052   0.0% |
   calc_h_matrix:                          711.303   140.509   2.1% ||
    Apply H:                               570.794   554.433   8.1% |--|
     HMM T:                                 16.361    16.361   0.2% |
   diagonalize:                             14.879    14.879   0.2% |
   rotate_psi:                             231.865   231.865   3.4% ||
  calc. matrices:                         1961.434   821.618  12.0% |----|
   Apply H:                               1139.816  1109.520  16.2% |-----|
    HMM T:                                  30.296    30.296   0.4% |
  diagonalize:                             552.379   552.379   8.1% |--|
  rotate_psi:                              422.115   422.115   6.2% |-|
 Density:                                  521.417     0.009   0.0% |
  Atomic density matrices:                   1.623     1.623   0.0% |
  Mix:                                     223.442   223.442   3.3% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          296.231   296.223   4.3% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              327.431     2.176   0.0% |
  Atomic:                                   50.487    30.235   0.4% |
   XC Correction:                           20.252    20.252   0.3% |
  Calculate atomic Hamiltonians:           175.292   175.292   2.6% ||
  Communicate:                               4.096     4.096   0.1% |
  Poisson:                                   1.283     1.283   0.0% |
  XC 3D grid:                               94.097    94.097   1.4% ||
 Orthonormalize:                            18.832     0.003   0.0% |
  calc_s_matrix:                             2.708     2.708   0.0% |
  inverse-cholesky:                          0.307     0.307   0.0% |
  projections:                              10.853    10.853   0.2% |
  rotate_psi_s:                              4.961     4.961   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.658    36.658   0.5% |
-------------------------------------------------------------------
Total:                                              6840.354 100.0%

Memory usage: 966.78 MiB
Date: Mon Mar 27 08:49:39 2023
