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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 03:09:14 2023
Arch:   x86_64
Pid:    76276
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: 175.51 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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Au     Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    APd                
        Au             Au             Pd       
                PPd    Pd       Pd             
           Au                                  
                          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 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     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 Pd     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 Pd     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 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     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 Pd    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 Au     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 Au     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 Pd     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 Au     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 03:10:40  -145.595418
iter:   2 03:11:11  -137.333987  -1.28  -1.20
iter:   3 03:11:42  -142.250666  -1.53  -1.26
iter:   4 03:12:13  -138.948305  -1.25  -1.24
iter:   5 03:12:45  -125.920619  -0.69  -1.29
iter:   6 03:13:18  -120.453213  -1.42  -1.62
iter:   7 03:13:50  -114.633755  -1.85  -1.77
iter:   8 03:14:21  -113.210937  -2.21  -1.83
iter:   9 03:14:53  -113.792789  -2.08  -1.91
iter:  10 03:15:24  -113.481234  -2.52  -1.95
iter:  11 03:15:55  -112.453214  -2.96  -1.99
iter:  12 03:16:26  -112.300993  -3.23  -2.12
iter:  13 03:16:57  -112.257290c -2.84  -2.16
iter:  14 03:17:30  -112.193794c -3.20  -2.35
iter:  15 03:18:01  -112.117423c -3.61  -2.39
iter:  16 03:18:33  -112.100415c -3.49  -2.51
iter:  17 03:19:04  -112.008419c -3.50  -2.60
iter:  18 03:19:35  -112.005157c -3.90  -2.99
iter:  19 03:20:07  -112.000500c -4.62  -3.08
iter:  20 03:20:38  -111.998727c -4.81  -3.24
iter:  21 03:21:09  -111.998298c -4.95  -3.37
iter:  22 03:21:41  -111.998530c -5.39  -3.48
iter:  23 03:22:13  -111.998388c -5.57  -3.53
iter:  24 03:22:45  -111.998757c -5.69  -3.66
iter:  25 03:23:15  -111.998438c -6.27  -3.80
iter:  26 03:23:47  -111.999306c -6.28  -3.76
iter:  27 03:24:19  -111.998459c -6.17  -3.80
iter:  28 03:24:50  -111.998363c -6.37  -4.15c
iter:  29 03:25:21  -111.998267c -6.87  -4.32c
iter:  30 03:25:52  -111.998297c -7.15  -4.40c
iter:  31 03:26:25  -111.998212c -7.36  -4.47c
iter:  32 03:26:57  -111.998426c -7.55c -4.50c

Converged after 32 iterations.

Dipole moment: (-0.708208, -0.349304, -0.046449) |e|*Ang

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

Kinetic:       -185.355882
Potential:      +20.264958
External:        +0.000000
XC:             +56.986188
Entropy (-ST):   -2.206190
Local:           -2.790595
--------------------------
Free energy:   -113.101521
Extrapolated:  -111.998426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41060    1.43530
  0   291     -0.38222    1.31358
  0   292     -0.36218    1.22063
  0   293     -0.33656    1.09594

  1   290     -0.38099    1.30805
  1   291     -0.36064    1.21331
  1   292     -0.34832    1.15382
  1   293     -0.31376    0.98225


Fermi level: -0.31731

No gap

Forces in eV/Ang:
  0 Pd    0.30194    0.10632    0.45729
  1 Pd    0.05855   -0.10714    0.28116
  2 Pd   -0.07060    0.12501    0.04102
  3 Au    0.18083    0.05539   -0.59656
  4 Au   -0.18023   -0.16569   -0.56093
  5 Pd   -0.02256    0.02027   -0.23520
  6 Pd   -0.07509    0.05255   -0.04366
  7 Pd   -0.11543   -0.00498   -0.06716
  8 Pd    0.29407    0.14532    0.11956
  9 Au   -0.06628   -0.15078    0.24302
 10 Pd   -0.04080   -0.06469    0.25305
 11 Pd    0.06426    0.07032    0.23626
 12 Pd   -0.26238   -0.10622    0.09805
 13 Pd    0.01449    0.30256   -0.05921
 14 Pd    0.05327   -0.06458    0.15893
 15 Pd    0.13554    0.01503    0.03524
 16 Pd    0.00630    0.27599   -0.28294
 17 Pd   -0.06966   -0.20561    0.04991
 18 Pd    0.34218    0.32340    0.11078
 19 Pd    0.06266   -0.28096    0.37316
 20 Pd   -0.07066   -0.00119   -0.10495
 21 Pd   -0.04392    0.06097   -0.12637
 22 Au   -0.49495    0.25153    0.46169
 23 Pd    0.09034    0.24879   -0.26777
 24 Pd    0.07202    0.07229    0.13438
 25 Pd   -0.15846   -0.13801   -0.02787
 26 Pd   -0.08442   -0.01355   -0.11779
 27 Au   -0.06197    0.03721   -0.48831
 28 Pd    0.07349   -0.09291   -0.03339
 29 Pd   -0.01615   -0.08612    0.17229
 30 Pd   -0.20084    0.01809    0.14874
 31 Pd    0.06013    0.08193    0.10219
 32 Au    0.15965   -0.09815   -0.15664
 33 Pd   -0.23543   -0.05316   -0.25305
 34 Au    0.00344   -0.21636   -0.13570
 35 Pd    0.35031   -0.01260    0.38049
 36 Pd   -0.08350   -0.19841   -0.12592
 37 Pd   -0.16606   -0.24008   -0.21322
 38 Au    0.19479    0.04720    0.10376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309842    0.010632   10.114743    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080336    2.187498   10.097130    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580339    4.042556   10.892341    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.810650    1.837382   10.828583    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261626    3.647117   11.651371    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482560    1.467501   11.683944    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964388    3.302573   12.522323    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165522    1.098608   12.519973    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719391    2.945481   13.357871    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.888523    0.717659   13.370216    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378151    2.558111   14.190445    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593826    0.373401   14.188766    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048242    2.187590   14.994169    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281097    0.030256   14.978444    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797895    1.825385   15.819483    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600954    4.031558   15.807114    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485446    1.493074   16.594521    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272682    3.643125   16.627806    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211283    1.131446   17.453118    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978162    3.269221   17.479356    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888085    0.732618   18.250770    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685591    2.937045   18.248628    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.537904    0.391521   19.126659    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391266    2.589459   19.053713    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876515    4.403653   10.082452    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648299    6.580834   10.066227    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373790    6.226912   10.876460    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.068284    5.865619   11.658633    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774078    5.486238   12.523350    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483201    5.120548   13.363143    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.156981    4.764601   14.180014    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670158    6.602828   14.994584    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.885278    4.386609   14.968701    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.358689    6.222951   15.778285    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074825    5.840262   16.609245    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801760    5.494269   17.480089    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476466    5.109320   18.248674    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.160459    4.738784   19.059168    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.991375    6.965723   19.090867    ( 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 03:27:48  -114.734307  -1.54
iter:   2 03:28:23  -124.896143  -1.74  -2.00
iter:   3 03:28:57  -113.729289  -2.11  -1.70
iter:   4 03:29:31  -112.589354  -2.62  -2.15
iter:   5 03:30:05  -112.427390  -3.07  -2.39
iter:   6 03:30:44  -112.566673c -3.16  -2.50
iter:   7 03:31:19  -112.272264  -3.51  -2.41
iter:   8 03:31:55  -112.264538  -3.88  -2.84
iter:   9 03:32:32  -112.259767c -4.15  -2.94
iter:  10 03:33:08  -112.262451c -4.77  -3.05
iter:  11 03:33:44  -112.254249c -4.65  -3.05
iter:  12 03:34:19  -112.253745c -4.75  -3.24
iter:  13 03:34:57  -112.258973c -5.24  -3.38
iter:  14 03:35:33  -112.253639c -5.21  -3.28
iter:  15 03:36:09  -112.253570c -5.32  -3.59
iter:  16 03:36:45  -112.254057c -5.69  -3.74
iter:  17 03:37:22  -112.253458c -5.99  -3.78
iter:  18 03:37:57  -112.253366c -6.14  -3.80
iter:  19 03:38:33  -112.253906c -6.06  -3.99
iter:  20 03:39:10  -112.253249c -6.60  -3.99
iter:  21 03:39:47  -112.253284c -6.83  -4.12c
iter:  22 03:40:24  -112.253383c -6.97  -4.26c
iter:  23 03:41:00  -112.253250c -7.00  -4.33c
iter:  24 03:41:37  -112.253353c -7.24  -4.33c
iter:  25 03:42:14  -112.253405c -7.24  -4.53c
iter:  26 03:42:49  -112.253289c -7.33  -4.65c
iter:  27 03:43:25  -112.253381c -7.79c -4.56c

Converged after 27 iterations.

Dipole moment: (-1.265238, -2.533072, 0.217457) |e|*Ang

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

Kinetic:       -193.777721
Potential:      +27.501327
External:        +0.000000
XC:             +57.915860
Entropy (-ST):   -2.199581
Local:           -2.793057
--------------------------
Free energy:   -113.353172
Extrapolated:  -112.253381

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42140    1.43871
  0   291     -0.38465    1.27927
  0   292     -0.37075    1.21398
  0   293     -0.34746    1.10060

  1   290     -0.38948    1.30135
  1   291     -0.36965    1.20877
  1   292     -0.35358    1.13078
  1   293     -0.32131    0.97020


Fermi level: -0.32728

No gap

Forces in eV/Ang:
  0 Pd    0.21449    0.10508    0.11787
  1 Pd    0.12043   -0.06936    0.13294
  2 Pd   -0.03034    0.07201    0.00818
  3 Au    0.07591   -0.05060   -0.17984
  4 Au   -0.11001   -0.00004   -0.22699
  5 Pd   -0.12037    0.02879   -0.10232
  6 Pd   -0.03527   -0.03400    0.02516
  7 Pd   -0.02359    0.05940    0.11545
  8 Pd    0.06047   -0.10869   -0.05641
  9 Au    0.06660    0.10703   -0.08757
 10 Pd    0.04031    0.04942   -0.11267
 11 Pd    0.03622   -0.02460   -0.05670
 12 Pd   -0.02052    0.05078    0.00269
 13 Pd    0.01377   -0.04655   -0.03126
 14 Pd   -0.03094    0.04881    0.03291
 15 Pd   -0.02062    0.04815    0.02725
 16 Pd   -0.00573   -0.09128    0.12393
 17 Pd    0.04517   -0.00382   -0.03383
 18 Pd    0.06147   -0.01803    0.16795
 19 Pd    0.09776   -0.00477    0.18060
 20 Pd   -0.00198   -0.04307    0.02806
 21 Pd   -0.02013    0.00496   -0.03128
 22 Au   -0.07425    0.07395    0.12613
 23 Pd   -0.01368   -0.02496   -0.13058
 24 Pd    0.05273   -0.02670    0.03102
 25 Pd    0.04749   -0.01049    0.02650
 26 Pd   -0.11501    0.07380   -0.01448
 27 Au   -0.21423   -0.10062   -0.02787
 28 Pd   -0.05357   -0.00124    0.03460
 29 Pd    0.08961   -0.06861   -0.03551
 30 Pd   -0.03639   -0.02602   -0.14732
 31 Pd   -0.10316   -0.03236    0.10707
 32 Au    0.00437   -0.02838    0.06406
 33 Pd    0.02813    0.03020    0.07269
 34 Au    0.03491    0.09584    0.09199
 35 Pd    0.04865    0.00241    0.16630
 36 Pd    0.01184   -0.03368   -0.07479
 37 Pd   -0.07008   -0.02076   -0.18439
 38 Au   -0.04926    0.01890   -0.13519

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.341141    0.025103   10.137987    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095609    2.177179   10.118480    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575333    4.053554   10.894147    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823261    1.832625   10.795217    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.245046    3.643676   11.613241    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468040    1.471283   11.667122    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958714    3.299694   12.524354    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160374    1.105439   12.532057    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732549    2.935807   13.353765    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894922    0.727026   13.365034    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382011    2.562538   14.182540    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599387    0.371988   14.187047    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.040405    2.191315   14.996517    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283006    0.031097   14.973567    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795387    1.829744   15.826621    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601358    4.037491   15.811026    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484907    1.488143   16.603120    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276511    3.638415   16.624892    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225555    1.136049   17.475021    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990874    3.262838   17.508177    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886388    0.727566   18.251870    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682331    2.938889   18.242357    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.518972    0.405371   19.150958    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391543    2.591705   19.032916    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884164    4.402035   10.088860    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650557    6.576747   10.068742    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.358614    6.235245   10.872327    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.041991    5.854646   11.645252    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769348    5.484167   12.526696    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493326    5.110753   13.362571    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.148568    4.761939   14.165902    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659364    6.600750   15.009202    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.889099    4.381260   14.972931    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.357090    6.225373   15.781522    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.078971    5.846962   16.617169    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814703    5.494289   17.507393    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476117    5.101273   18.237332    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148834    4.731381   19.033221    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.989665    6.968908   19.077238    ( 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 03:44:21  -113.388769  -2.08
iter:   2 03:44:58  -116.086325  -2.13  -2.19
iter:   3 03:45:35  -113.699433  -2.43  -1.97
iter:   4 03:46:11  -112.376362  -3.17  -2.20
iter:   5 03:46:48  -112.353450  -3.62  -2.87
iter:   6 03:47:24  -112.336883c -4.17  -2.88
iter:   7 03:48:00  -112.331004c -4.45  -3.11
iter:   8 03:48:37  -112.331430c -4.59  -3.23
iter:   9 03:49:14  -112.329403c -5.10  -3.32
iter:  10 03:49:51  -112.329522c -5.13  -3.41
iter:  11 03:50:27  -112.328775c -5.27  -3.60
iter:  12 03:51:03  -112.329159c -5.67  -3.69
iter:  13 03:51:40  -112.328985c -6.07  -3.84
iter:  14 03:52:16  -112.328860c -5.99  -3.85
iter:  15 03:52:53  -112.328953c -6.10  -4.04c
iter:  16 03:53:29  -112.328645c -6.50  -4.11c
iter:  17 03:54:06  -112.328817c -6.82  -4.11c
iter:  18 03:54:43  -112.328660c -6.82  -4.18c
iter:  19 03:55:19  -112.328653c -7.19  -4.31c
iter:  20 03:55:56  -112.328590c -6.89  -4.39c
iter:  21 03:56:33  -112.328667c -7.26  -4.44c
iter:  22 03:57:09  -112.328674c -7.53c -4.88c

Converged after 22 iterations.

Dipole moment: (-0.885451, -3.049418, 0.284190) |e|*Ang

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

Kinetic:       -194.720634
Potential:      +28.188250
External:        +0.000000
XC:             +58.086431
Entropy (-ST):   -2.190365
Local:           -2.787538
--------------------------
Free energy:   -113.423856
Extrapolated:  -112.328674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42899    1.43949
  0   291     -0.38971    1.26846
  0   292     -0.37808    1.21369
  0   293     -0.35384    1.09554

  1   290     -0.39449    1.29050
  1   291     -0.37388    1.19358
  1   292     -0.35653    1.10887
  1   293     -0.32821    0.96772


Fermi level: -0.33467

No gap

Forces in eV/Ang:
  0 Pd    0.10993    0.05803    0.05212
  1 Pd    0.11484   -0.02067    0.05084
  2 Pd   -0.04452    0.03049   -0.02122
  3 Au    0.03315   -0.01800   -0.09282
  4 Au   -0.04697   -0.02298   -0.14849
  5 Pd   -0.03077   -0.02124   -0.06164
  6 Pd    0.00986   -0.00162    0.02173
  7 Pd   -0.04034    0.00601    0.11902
  8 Pd   -0.03643   -0.05105   -0.04173
  9 Au    0.01145    0.03789    0.00285
 10 Pd    0.00477    0.00470   -0.07099
 11 Pd    0.00935   -0.00148   -0.02714
 12 Pd    0.05480    0.02260    0.04568
 13 Pd   -0.02020   -0.08090    0.02441
 14 Pd   -0.02791   -0.00949   -0.03527
 15 Pd   -0.01438   -0.01480   -0.03730
 16 Pd    0.00724   -0.08565    0.04273
 17 Pd    0.06848    0.02089   -0.13019
 18 Pd    0.00792   -0.02768    0.04682
 19 Pd    0.03785    0.07319    0.06694
 20 Pd    0.03087   -0.03272    0.06873
 21 Pd    0.00685   -0.01784    0.02738
 22 Au   -0.00028    0.01389    0.07160
 23 Pd   -0.04799   -0.06230   -0.02830
 24 Pd    0.01075   -0.01781    0.02138
 25 Pd    0.07795    0.01266    0.05072
 26 Pd   -0.08211    0.04652   -0.02344
 27 Au   -0.07896   -0.04021   -0.00794
 28 Pd   -0.04538    0.03725    0.06006
 29 Pd   -0.00859    0.04389   -0.03446
 30 Pd    0.05229    0.00339   -0.05146
 31 Pd   -0.03345   -0.00779   -0.01198
 32 Au   -0.06005   -0.00767    0.08830
 33 Pd    0.07532    0.03266    0.04786
 34 Au    0.02804    0.02892   -0.04218
 35 Pd   -0.04464   -0.01177    0.08090
 36 Pd    0.04350    0.02473   -0.01655
 37 Pd   -0.03580    0.03696   -0.07809
 38 Au   -0.09286    0.01518   -0.04726

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.374912    0.041420   10.161527    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120752    2.168459   10.138654    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.565266    4.064367   10.891966    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.835888    1.828690   10.759345    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.228698    3.636363   11.567065    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457276    1.469555   11.647546    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957126    3.299077   12.528029    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150307    1.108918   12.554930    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.735700    2.925920   13.347129    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898266    0.734592   13.366913    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383671    2.564070   14.171592    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603888    0.372192   14.185289    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.042672    2.194901   15.006151    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280660    0.022530   14.974854    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790669    1.828957   15.825815    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601067    4.037544   15.806957    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485962    1.476262   16.609346    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288063    3.637164   16.603432    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236967    1.137796   17.492389    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002657    3.268368   17.535049    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889760    0.720353   18.261942    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681599    2.937546   18.242666    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.504918    0.416330   19.178108    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385140    2.585930   19.016781    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889786    4.399547   10.096599    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661816    6.575338   10.077506    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338441    6.245723   10.865342    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.018448    5.844522   11.632144    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761246    5.488120   12.537207    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495530    5.112962   13.359174    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.151065    4.761735   14.154324    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650719    6.599843   15.014194    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.883044    4.376641   14.986632    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365400    6.230831   15.786970    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.085118    5.851163   16.611451    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.817227    5.492218   17.536052    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481861    5.099484   18.228631    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136356    4.731235   19.007849    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.976706    6.973219   19.065896    ( 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 03:58:04  -112.889105  -2.11
iter:   2 03:58:40  -113.952536  -2.41  -2.33
iter:   3 03:59:17  -113.222212  -2.73  -2.15
iter:   4 03:59:52  -112.395407  -3.37  -2.27
iter:   5 04:00:29  -112.382181  -3.96  -2.94
iter:   6 04:01:06  -112.375701c -4.31  -3.03
iter:   7 04:01:41  -112.373870c -4.39  -3.15
iter:   8 04:02:17  -112.373159c -4.83  -3.31
iter:   9 04:02:54  -112.372212c -5.11  -3.40
iter:  10 04:03:31  -112.372792c -5.15  -3.51
iter:  11 04:04:07  -112.371744c -5.43  -3.65
iter:  12 04:04:42  -112.371822c -5.87  -3.70
iter:  13 04:05:20  -112.371672c -5.93  -3.83
iter:  14 04:05:56  -112.371672c -6.17  -3.95
iter:  15 04:06:31  -112.371736c -6.18  -4.06c
iter:  16 04:07:08  -112.371556c -6.59  -4.12c
iter:  17 04:07:45  -112.371656c -6.85  -4.18c
iter:  18 04:08:21  -112.371529c -6.95  -4.25c
iter:  19 04:08:55  -112.371579c -6.88  -4.31c
iter:  20 04:09:32  -112.371567c -7.38  -4.48c
iter:  21 04:10:09  -112.371571c -7.41c -4.54c

Converged after 21 iterations.

Dipole moment: (-0.701968, -3.329306, 0.321887) |e|*Ang

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

Kinetic:       -195.679384
Potential:      +28.909177
External:        +0.000000
XC:             +58.261239
Entropy (-ST):   -2.178787
Local:           -2.773209
--------------------------
Free energy:   -113.460965
Extrapolated:  -112.371571

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43813    1.43812
  0   291     -0.39966    1.27063
  0   292     -0.38783    1.21501
  0   293     -0.36073    1.08270

  1   290     -0.40301    1.28608
  1   291     -0.38051    1.17981
  1   292     -0.36100    1.08407
  1   293     -0.33853    0.97190


Fermi level: -0.34415

No gap

Forces in eV/Ang:
  0 Pd    0.01337    0.00286   -0.00507
  1 Pd    0.05583    0.01721   -0.00704
  2 Pd   -0.03491   -0.01909   -0.00145
  3 Au    0.02329    0.00730    0.00173
  4 Au    0.01014   -0.01622   -0.02340
  5 Pd    0.03101   -0.03781   -0.00517
  6 Pd    0.01545    0.01190    0.02121
  7 Pd   -0.00732    0.00628    0.06060
  8 Pd   -0.07306    0.03367   -0.03068
  9 Au   -0.03105    0.01704    0.00163
 10 Pd   -0.01716    0.00721   -0.04625
 11 Pd   -0.01053    0.00824   -0.02724
 12 Pd    0.04308   -0.03288    0.03284
 13 Pd   -0.01523   -0.01976    0.02350
 14 Pd    0.00985   -0.02764    0.00089
 15 Pd   -0.00669   -0.03064   -0.03579
 16 Pd    0.00735    0.00499   -0.01884
 17 Pd   -0.00366   -0.00427   -0.06561
 18 Pd   -0.00313   -0.00122   -0.04047
 19 Pd   -0.00998    0.03909    0.00448
 20 Pd    0.01254   -0.00680    0.02490
 21 Pd    0.03300   -0.01827    0.01377
 22 Au    0.04773   -0.02803    0.02216
 23 Pd   -0.02911   -0.01026   -0.00616
 24 Pd   -0.02874    0.02682    0.01046
 25 Pd    0.03226    0.03109    0.06131
 26 Pd    0.01357   -0.00662    0.00207
 27 Au    0.00378   -0.00623   -0.00149
 28 Pd   -0.03783    0.01653    0.05009
 29 Pd   -0.01409    0.03452   -0.02133
 30 Pd    0.00865   -0.01583   -0.06992
 31 Pd    0.02468   -0.02689    0.00998
 32 Au    0.02383   -0.01653    0.03840
 33 Pd    0.02903    0.00452    0.00737
 34 Au   -0.00453    0.01534   -0.01255
 35 Pd   -0.03784   -0.00632   -0.00869
 36 Pd    0.02677    0.00720   -0.01509
 37 Pd   -0.01441    0.04105   -0.00388
 38 Au   -0.09815   -0.00021    0.03020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.384203    0.045372   10.166696    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132190    2.168280   10.142777    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.559241    4.064675   10.891733    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.841710    1.828658   10.751062    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.226009    3.632969   11.554035    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458171    1.465203   11.642529    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958136    3.300199   12.531183    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147515    1.110769   12.566199    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728972    2.927901   13.342348    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895531    0.738337   13.367119    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382162    2.565484   14.164179    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603816    0.373145   14.181905    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.047062    2.191674   15.011647    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278740    0.019487   14.977289    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791057    1.825903   15.826684    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600420    4.034479   15.802576    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486930    1.475164   16.608411    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289400    3.635810   16.592612    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239816    1.138679   17.492022    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004275    3.272820   17.542231    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891449    0.718125   18.266200    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685084    2.935437   18.243604    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.506438    0.416005   19.187101    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380967    2.584457   19.011667    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887893    4.402357   10.099610    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667157    6.578324   10.086168    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.335914    6.247067   10.864163    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.013270    5.841459   11.628449    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755311    5.490300   12.544827    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495089    5.116328   13.356326    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.151383    4.759580   14.143285    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651582    6.596404   15.017552    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.885660    4.373447   14.993213    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369519    6.232246   15.788582    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.085769    5.853941   16.609832    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814669    5.491185   17.541753    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485670    5.099117   18.224477    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.131725    4.735139   19.001386    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.963367    6.974107   19.066847    ( 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 04:11:01  -112.407748  -2.96
iter:   2 04:11:38  -112.559259  -3.59  -3.01
iter:   3 04:12:15  -112.404440c -3.92  -2.56
iter:   4 04:12:51  -112.383539c -4.55  -3.07
iter:   5 04:13:26  -112.382349c -4.99  -3.42
iter:   6 04:14:02  -112.381725c -4.97  -3.50
iter:   7 04:14:38  -112.381730c -5.31  -3.66
iter:   8 04:15:13  -112.381803c -5.69  -3.81
iter:   9 04:15:48  -112.381518c -5.72  -3.96
iter:  10 04:16:22  -112.381873c -6.11  -3.78
iter:  11 04:16:58  -112.381607c -6.41  -4.04c
iter:  12 04:17:40  -112.381486c -6.61  -4.21c
iter:  13 04:18:21  -112.381435c -6.71  -4.32c
iter:  14 04:19:01  -112.381409c -6.93  -4.48c
iter:  15 04:19:46  -112.381442c -7.21  -4.55c
iter:  16 04:20:35  -112.381347c -7.52c -4.62c

Converged after 16 iterations.

Dipole moment: (-0.732058, -3.321181, 0.321734) |e|*Ang

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

Kinetic:       -195.373397
Potential:      +28.609511
External:        +0.000000
XC:             +58.230280
Entropy (-ST):   -2.176078
Local:           -2.759701
--------------------------
Free energy:   -113.469386
Extrapolated:  -112.381347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44041    1.43577
  0   291     -0.40336    1.27452
  0   292     -0.39050    1.21410
  0   293     -0.36277    1.07865

  1   290     -0.40604    1.28688
  1   291     -0.38165    1.17147
  1   292     -0.36243    1.07696
  1   293     -0.34169    0.97341


Fermi level: -0.34701

No gap

Forces in eV/Ang:
  0 Pd    0.00085    0.00676   -0.00632
  1 Pd    0.02070    0.01203   -0.00443
  2 Pd   -0.00652   -0.01087   -0.00038
  3 Au    0.02285    0.00443    0.01400
  4 Au    0.00553   -0.01544   -0.01493
  5 Pd    0.01887   -0.01340   -0.00262
  6 Pd    0.00510    0.00187    0.00280
  7 Pd    0.00503    0.00081   -0.00647
  8 Pd   -0.03006    0.01467   -0.02789
  9 Au   -0.01317   -0.00290    0.00423
 10 Pd   -0.02239   -0.00060   -0.02541
 11 Pd   -0.01107    0.01513   -0.01817
 12 Pd    0.01783   -0.01263    0.02045
 13 Pd   -0.01739   -0.00616    0.01866
 14 Pd    0.00906   -0.02103    0.01473
 15 Pd    0.00869   -0.01901   -0.00935
 16 Pd    0.00518    0.01078   -0.02668
 17 Pd    0.00209    0.00237   -0.02275
 18 Pd   -0.00962   -0.00593   -0.01102
 19 Pd   -0.00831    0.00966   -0.00431
 20 Pd    0.01186    0.00819    0.01561
 21 Pd    0.00840   -0.01129    0.00382
 22 Au    0.00423   -0.00804   -0.00439
 23 Pd   -0.00029    0.00989   -0.00792
 24 Pd   -0.00868    0.01960    0.00666
 25 Pd    0.00733    0.01947    0.04536
 26 Pd    0.01753   -0.01791   -0.00234
 27 Au    0.02222    0.01003   -0.00435
 28 Pd   -0.01326    0.01642    0.01254
 29 Pd   -0.01513    0.01933   -0.02572
 30 Pd    0.01414   -0.00820   -0.01257
 31 Pd    0.02586   -0.01323    0.01387
 32 Au   -0.01588   -0.00694    0.03348
 33 Pd    0.01996   -0.00874   -0.00844
 34 Au   -0.00815   -0.01216   -0.03047
 35 Pd   -0.02256    0.00263   -0.00668
 36 Pd   -0.00637    0.00258   -0.02143
 37 Pd   -0.00931    0.00271    0.00766
 38 Au   -0.04650    0.00050    0.02452

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.389538    0.048776   10.168873    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.140168    2.169307   10.144888    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556025    4.063948   10.891632    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.847865    1.828892   10.748360    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.224791    3.629346   11.544918    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460177    1.462084   11.639337    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958872    3.300565   12.532756    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147020    1.111934   12.569748    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.723103    2.929752   13.336156    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893264    0.739834   13.367368    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378579    2.566154   14.157181    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602493    0.375623   14.177798    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050831    2.189223   15.016681    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275549    0.017271   14.980643    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792250    1.822086   15.829515    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601502    4.031033   15.800012    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487994    1.475694   16.604929    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290697    3.635634   16.585273    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.240042    1.138084   17.491951    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004493    3.275528   17.545786    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893801    0.718271   18.270229    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687172    2.933126   18.244173    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.506351    0.415624   19.190802    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379536    2.585375   19.007492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886586    4.405963   10.101985    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670347    6.581997   10.096041    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.336518    6.245467   10.863120    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.013058    5.841180   11.625942    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751028    5.493506   12.549412    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493322    5.119781   13.351275    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.153365    4.757519   14.136947    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654890    6.593171   15.021611    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.883877    4.371099   15.000999    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374071    6.231620   15.788265    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.085104    5.853527   16.605099    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.811053    5.491262   17.544471    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485937    5.099019   18.219147    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128059    4.736369   18.998647    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.951821    6.974708   19.069688    ( 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 04:21:54  -112.438177  -3.16
iter:   2 04:22:53  -113.495667  -3.16  -2.87
iter:   3 04:23:49  -112.391370  -3.52  -2.18
iter:   4 04:24:44  -112.386775  -4.49  -3.25
iter:   5 04:25:34  -112.385987c -5.12  -3.54
iter:   6 04:26:31  -112.385629c -5.29  -3.61
iter:   7 04:27:22  -112.385595c -5.49  -3.76
iter:   8 04:28:15  -112.385567c -5.99  -3.91
iter:   9 04:29:07  -112.385778c -6.00  -4.01c
iter:  10 04:29:51  -112.385403c -6.36  -4.13c
iter:  11 04:30:49  -112.385715c -6.51  -4.09c
iter:  12 04:31:30  -112.385579c -6.84  -4.24c
iter:  13 04:32:27  -112.385521c -7.00  -4.39c
iter:  14 04:33:14  -112.385505c -7.06  -4.55c
iter:  15 04:33:56  -112.385499c -7.39  -4.71c
iter:  16 04:34:59  -112.385508c -7.68c -4.79c

Converged after 16 iterations.

Dipole moment: (-0.855194, -3.394724, 0.328923) |e|*Ang

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

Kinetic:       -195.214988
Potential:      +28.472668
External:        +0.000000
XC:             +58.210016
Entropy (-ST):   -2.174999
Local:           -2.765704
--------------------------
Free energy:   -113.473008
Extrapolated:  -112.385508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44177    1.43474
  0   291     -0.40582    1.27845
  0   292     -0.39218    1.21440
  0   293     -0.36361    1.07478

  1   290     -0.40753    1.28631
  1   291     -0.38201    1.16539
  1   292     -0.36385    1.07597
  1   293     -0.34355    0.97462


Fermi level: -0.34862

No gap

Forces in eV/Ang:
  0 Pd    0.00477    0.00683   -0.01156
  1 Pd    0.01154    0.00662   -0.00764
  2 Pd    0.00474    0.00248   -0.00417
  3 Au    0.00564   -0.00096    0.01027
  4 Au    0.01072   -0.00013   -0.00103
  5 Pd    0.01129   -0.00173   -0.00087
  6 Pd   -0.00035    0.00429    0.00676
  7 Pd    0.00039    0.00855    0.00242
  8 Pd   -0.01259    0.01441    0.00743
  9 Au    0.00481   -0.00082    0.02366
 10 Pd   -0.00293    0.00427   -0.01187
 11 Pd   -0.00781    0.00349   -0.00687
 12 Pd   -0.01018   -0.01579    0.00255
 13 Pd    0.00220    0.01434   -0.00553
 14 Pd    0.00759   -0.00781    0.00285
 15 Pd    0.00016   -0.00641   -0.01611
 16 Pd    0.00205    0.00698   -0.01708
 17 Pd    0.00002   -0.00537   -0.00493
 18 Pd   -0.00390   -0.00616    0.00941
 19 Pd   -0.00922   -0.01225    0.00575
 20 Pd   -0.00405    0.00440    0.00772
 21 Pd   -0.00135    0.00251    0.00069
 22 Au   -0.00829   -0.00118   -0.01664
 23 Pd    0.00601    0.01057   -0.00650
 24 Pd    0.00586    0.00908    0.00237
 25 Pd   -0.00067    0.00837    0.01454
 26 Pd    0.01743   -0.01275   -0.00328
 27 Au    0.01108    0.00632    0.00674
 28 Pd   -0.00851    0.00110    0.02513
 29 Pd   -0.00044   -0.00078   -0.00262
 30 Pd   -0.01264   -0.00811   -0.01002
 31 Pd    0.01012   -0.01095    0.01338
 32 Au    0.01191   -0.01057   -0.00428
 33 Pd    0.00505   -0.01046   -0.02273
 34 Au   -0.01638   -0.00251    0.01387
 35 Pd   -0.00859    0.00777    0.00427
 36 Pd   -0.01463    0.00086   -0.01513
 37 Pd   -0.00501   -0.00569    0.00254
 38 Au   -0.01320   -0.00209    0.00801

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.554    15.554   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     76.123    76.123   1.5% ||
Hamiltonian:                                11.362     0.053   0.0% |
 Atomic:                                     1.731     0.949   0.0% |
  XC Correction:                             0.782     0.782   0.0% |
 Calculate atomic Hamiltonians:              5.259     5.259   0.1% |
 Communicate:                                0.110     0.110   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.033     0.033   0.0% |
 XC 3D grid:                                 4.176     4.176   0.1% |
LCAO initialization:                        47.469     0.311   0.0% |
 LCAO eigensolver:                           4.159     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.316     0.316   0.0% |
  Orbital Layouts:                           0.222     0.222   0.0% |
  Potential matrix:                          3.554     3.554   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              42.049    42.049   0.8% |
 Set positions (LCAO WFS):                   0.950     0.241   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.451     0.451   0.0% |
  ST tci:                                    0.197     0.197   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.447     0.447   0.0% |
Redistribute:                                0.485     0.485   0.0% |
SCF-cycle:                                4980.620   315.965   6.1% |-|
 Davidson:                                4035.487   790.723  15.3% |-----|
  Apply H:                                 385.714   377.450   7.3% |--|
   HMM T:                                    8.264     8.264   0.2% |
  Subspace diag:                           704.716     0.030   0.0% |
   calc_h_matrix:                          506.868   116.793   2.3% ||
    Apply H:                               390.075   381.376   7.4% |--|
     HMM T:                                  8.699     8.699   0.2% |
   diagonalize:                             23.929    23.929   0.5% |
   rotate_psi:                             173.889   173.889   3.4% ||
  calc. matrices:                         1516.357   739.494  14.3% |-----|
   Apply H:                                776.863   760.423  14.7% |-----|
    HMM T:                                  16.440    16.440   0.3% |
  diagonalize:                             297.484   297.484   5.8% |-|
  rotate_psi:                              340.493   340.493   6.6% |--|
 Density:                                  373.734     0.006   0.0% |
  Atomic density matrices:                   1.041     1.041   0.0% |
  Mix:                                     147.402   147.402   2.9% ||
  Multipole moments:                         0.093     0.093   0.0% |
  Pseudo density:                          225.192   225.186   4.4% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              239.183     1.206   0.0% |
  Atomic:                                   36.000    19.908   0.4% |
   XC Correction:                           16.092    16.092   0.3% |
  Calculate atomic Hamiltonians:           111.630   111.630   2.2% ||
  Communicate:                               2.119     2.119   0.0% |
  Poisson:                                   0.751     0.751   0.0% |
  XC 3D grid:                               87.477    87.477   1.7% ||
 Orthonormalize:                            16.250     0.003   0.0% |
  calc_s_matrix:                             2.757     2.757   0.1% |
  inverse-cholesky:                          0.398     0.398   0.0% |
  projections:                               8.988     8.988   0.2% |
  rotate_psi_s:                              4.105     4.105   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.283    28.283   0.5% |
-------------------------------------------------------------------
Total:                                              5160.344 100.0%

Memory usage: 932.47 MiB
Date: Mon Mar 27 04:35:14 2023
