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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 07:11:12 2023
Arch:   x86_64
Pid:    96350
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: 176.21 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:12:57  -143.144619
iter:   2 07:13:35  -133.905444  -1.35  -1.21
iter:   3 07:14:13  -130.203584  -1.44  -1.27
iter:   4 07:14:51  -144.805437  -0.64  -1.31
iter:   5 07:15:30  -119.785960  -1.10  -1.41
iter:   6 07:16:07  -113.812768  -2.05  -1.79
iter:   7 07:16:44  -114.244870  -2.08  -1.84
iter:   8 07:17:24  -111.949420  -2.59  -1.82
iter:   9 07:18:02  -111.760891  -2.62  -1.92
iter:  10 07:18:41  -111.832046c -2.48  -1.95
iter:  11 07:19:19  -111.265266  -2.56  -2.03
iter:  12 07:19:59  -111.296791  -2.87  -2.15
iter:  13 07:20:39  -111.324790c -3.43  -2.19
iter:  14 07:21:15  -111.399840c -3.15  -2.25
iter:  15 07:21:47  -111.045914  -3.21  -2.23
iter:  16 07:22:22  -111.001246  -3.19  -2.59
iter:  17 07:22:58  -111.000637c -3.82  -2.83
iter:  18 07:23:34  -111.006397c -4.23  -2.84
iter:  19 07:24:08  -110.991604c -4.20  -2.87
iter:  20 07:24:42  -110.983925c -4.38  -3.00
iter:  21 07:25:19  -110.980970c -4.54  -3.14
iter:  22 07:25:54  -110.979678c -4.98  -3.32
iter:  23 07:26:30  -110.979499c -5.44  -3.53
iter:  24 07:27:04  -110.979660c -5.86  -3.65
iter:  25 07:27:40  -110.979210c -6.02  -3.66
iter:  26 07:28:16  -110.979100c -5.87  -3.74
iter:  27 07:28:52  -110.979230c -6.13  -3.81
iter:  28 07:29:23  -110.979135c -6.30  -3.82
iter:  29 07:29:56  -110.979257c -6.28  -3.93
iter:  30 07:30:31  -110.979304c -6.37  -4.00c
iter:  31 07:31:07  -110.979257c -6.72  -4.11c
iter:  32 07:31:42  -110.979256c -7.12  -4.09c
iter:  33 07:32:18  -110.979156c -6.88  -4.27c
iter:  34 07:32:54  -110.979084c -7.05  -4.37c
iter:  35 07:33:29  -110.979100c -7.78c -4.54c

Converged after 35 iterations.

Dipole moment: (0.860581, 0.353200, -0.040580) |e|*Ang

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

Kinetic:       -173.209203
Potential:      +11.754843
External:        +0.000000
XC:             +54.395973
Entropy (-ST):   -2.160229
Local:           -2.840599
--------------------------
Free energy:   -112.059214
Extrapolated:  -110.979100

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.33819    1.38197
  0   291     -0.31988    1.30118
  0   292     -0.29413    1.18007
  0   293     -0.27567    1.08952

  1   290     -0.33867    1.38403
  1   291     -0.30566    1.23521
  1   292     -0.28697    1.14525
  1   293     -0.26581    1.04045


Fermi level: -0.25772

No gap

Forces in eV/Ang:
  0 Pd    0.28742    0.04327    0.61390
  1 Pd    0.12911   -0.17658    0.22957
  2 Pd   -0.13122    0.08205   -0.26964
  3 Pd    0.03223   -0.07773   -0.11525
  4 Au   -0.01440    0.00100   -1.01796
  5 Pd   -0.08840   -0.30855   -0.46637
  6 Au   -0.04142    0.02802   -0.10721
  7 Pd   -0.03993   -0.34450   -0.18063
  8 Au   -0.19343   -0.19112   -0.02275
  9 Pd   -0.07834   -0.13031    0.06368
 10 Au    0.28736   -0.28577    0.22447
 11 Pd    0.01230   -0.22187   -0.08054
 12 Pd    0.01758   -0.25674    0.02203
 13 Pd    0.24499   -0.16738   -0.20372
 14 Pd   -0.14645   -0.09929    0.02397
 15 Pd   -0.18360    0.27995    0.34856
 16 Au   -0.12647    0.12694    0.16738
 17 Pd   -0.01629    0.05884    0.17860
 18 Pd    0.30834    0.06285    0.31978
 19 Au    0.12338   -0.22532    0.67183
 20 Pd    0.06404   -0.20693    0.01181
 21 Pd    0.04090   -0.00766    0.05303
 22 Pd   -0.11182    0.01293    0.11415
 23 Pd    0.03109    0.09868   -0.11165
 24 Pd    0.07717    0.09539    0.10834
 25 Pd   -0.04952   -0.03650    0.09471
 26 Pd   -0.04886    0.21301   -0.17311
 27 Pd   -0.08399    0.20047   -0.31022
 28 Pd   -0.14665    0.31351   -0.07446
 29 Au   -0.05937    0.53998    0.06235
 30 Pd    0.19551    0.24966    0.16842
 31 Pd   -0.10071    0.10816    0.02410
 32 Pd    0.09696    0.14507   -0.07112
 33 Pd   -0.25576   -0.01324    0.07855
 34 Au    0.06170   -0.03552    0.15007
 35 Pd    0.32985    0.11638    0.25117
 36 Pd    0.01510   -0.05478   -0.09953
 37 Pd   -0.25984    0.03709   -0.22194
 38 Pd   -0.17715    0.02811   -0.43244

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308391    0.004327   10.130404    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087393    2.180554   10.091971    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574278    4.038261   10.861275    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795790    1.824070   10.876714    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278209    3.663786   11.605668    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475976    1.434619   11.660828    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.967756    3.300120   12.515969    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173072    1.064656   12.508626    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.670641    2.911838   13.343640    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887317    0.719706   13.352283    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.410968    2.536003   14.187587    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588630    0.344182   14.157086    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076239    2.172538   14.986568    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304148   -0.016738   14.963993    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777922    1.821914   15.805987    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569040    4.058050   15.838447    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.472169    1.478169   16.639554    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278020    3.669571   16.640676    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207900    1.105391   17.474019    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984236    3.274786   17.509224    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901555    0.712044   18.262447    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694074    2.930184   18.266569    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576218    0.367662   19.091907    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385342    2.574449   19.069327    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877031    4.405963   10.079848    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659195    6.590986   10.078485    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377347    6.249568   10.870928    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.066082    5.881946   11.676442    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752065    5.526881   12.519244    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.478879    5.183160   13.352150    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196616    4.787759   14.181983    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654076    6.605452   14.986776    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879010    4.410931   14.977253    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.356656    6.226943   15.811446    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.080652    5.858347   16.637823    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799716    5.507168   17.467158    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486326    5.123683   18.251313    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151081    4.766501   19.058297    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.954182    6.963815   19.037248    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:34:33  -117.796427  -1.33
iter:   2 07:35:10  -115.096767  -1.61  -1.81
iter:   3 07:35:46  -113.713822  -2.23  -1.96
iter:   4 07:36:21  -113.716694  -2.49  -1.99
iter:   5 07:36:56  -111.527254  -2.93  -1.99
iter:   6 07:37:32  -111.389832  -3.16  -2.49
iter:   7 07:38:10  -111.330222c -3.50  -2.58
iter:   8 07:38:45  -111.305450c -3.60  -2.72
iter:   9 07:39:21  -111.300097c -4.10  -2.89
iter:  10 07:39:55  -111.299542c -4.47  -2.99
iter:  11 07:40:31  -111.304024c -4.54  -3.03
iter:  12 07:41:08  -111.293191c -4.70  -3.02
iter:  13 07:41:43  -111.294163c -4.85  -3.28
iter:  14 07:42:18  -111.293051c -5.40  -3.39
iter:  15 07:42:54  -111.292466c -4.97  -3.48
iter:  16 07:43:31  -111.292319c -5.22  -3.64
iter:  17 07:44:07  -111.292625c -5.77  -3.70
iter:  18 07:44:42  -111.292106c -6.07  -3.62
iter:  19 07:45:17  -111.291738c -5.81  -3.84
iter:  20 07:45:53  -111.291817c -6.61  -4.02c
iter:  21 07:46:30  -111.291675c -6.44  -4.09c
iter:  22 07:47:05  -111.291698c -6.55  -4.16c
iter:  23 07:47:40  -111.291846c -6.71  -4.31c
iter:  24 07:48:15  -111.291783c -6.96  -4.20c
iter:  25 07:48:52  -111.291840c -7.14  -4.46c
iter:  26 07:49:28  -111.291788c -7.35  -4.64c
iter:  27 07:50:04  -111.291844c -7.35  -4.68c
iter:  28 07:50:39  -111.291820c -7.70c -4.76c

Converged after 28 iterations.

Dipole moment: (1.936177, 0.620746, -0.068068) |e|*Ang

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

Kinetic:       -181.470927
Potential:      +18.929121
External:        +0.000000
XC:             +55.168774
Entropy (-ST):   -2.157645
Local:           -2.839966
--------------------------
Free energy:   -112.370642
Extrapolated:  -111.291820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.34825    1.38611
  0   291     -0.32507    1.28336
  0   292     -0.30022    1.16554
  0   293     -0.27982    1.06501

  1   290     -0.34183    1.35850
  1   291     -0.31114    1.21812
  1   292     -0.28804    1.10581
  1   293     -0.27073    1.01966


Fermi level: -0.26680

No gap

Forces in eV/Ang:
  0 Pd    0.17599    0.00285    0.18482
  1 Pd    0.16798   -0.13667    0.03481
  2 Pd   -0.04627    0.04028   -0.01405
  3 Pd    0.02369   -0.02374   -0.09252
  4 Au   -0.19220    0.02693   -0.35057
  5 Pd   -0.07553    0.06368   -0.19920
  6 Au   -0.17363    0.05153    0.03764
  7 Pd   -0.04874    0.13117    0.01314
  8 Au    0.23020    0.03870   -0.00730
  9 Pd   -0.07923    0.09217   -0.04626
 10 Au   -0.00546    0.17450   -0.22369
 11 Pd    0.12783    0.05727   -0.01617
 12 Pd    0.06867    0.02817    0.06892
 13 Pd    0.01314   -0.04835    0.07847
 14 Pd   -0.06602    0.02573    0.02164
 15 Pd   -0.07392    0.01546   -0.05141
 16 Au    0.00088   -0.08695    0.00290
 17 Pd    0.08952   -0.01755   -0.02810
 18 Pd    0.08087    0.03372    0.11200
 19 Au    0.10828    0.02136    0.33142
 20 Pd    0.10248   -0.10474    0.09816
 21 Pd   -0.01013   -0.02359    0.12223
 22 Pd   -0.10265    0.03431    0.06124
 23 Pd    0.01469    0.04867    0.00023
 24 Pd    0.03921   -0.01395    0.04346
 25 Pd    0.10679   -0.04924   -0.00053
 26 Pd   -0.07999    0.06165   -0.16041
 27 Pd   -0.18696   -0.09102   -0.09663
 28 Pd   -0.01123   -0.05329   -0.01248
 29 Au    0.03488   -0.33451   -0.06000
 30 Pd   -0.02526   -0.05515   -0.07373
 31 Pd   -0.11170    0.03830    0.08157
 32 Pd    0.01198   -0.03334    0.12035
 33 Pd    0.00812    0.03035    0.06679
 34 Au    0.11689   -0.02118   -0.06867
 35 Pd    0.05725    0.01462    0.19206
 36 Pd    0.00612   -0.01362    0.07308
 37 Pd   -0.18303    0.03064   -0.04340
 38 Pd   -0.11421    0.04571   -0.19021

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337644    0.005913   10.170112    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111132    2.159179   10.102731    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564984    4.045425   10.851835    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799542    1.819002   10.862368    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.254887    3.667025   11.534567    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464428    1.433321   11.623655    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.945870    3.307069   12.517367    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166112    1.070366   12.504990    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692505    2.910946   13.342115    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875617    0.726938   13.348604    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.418594    2.548569   14.167393    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604220    0.344617   14.152839    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084930    2.168500   14.995417    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.312770   -0.027322   14.967477    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765836    1.822121   15.809257    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.554943    4.067955   15.842359    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.468632    1.471463   16.644721    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288221    3.669174   16.642471    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226419    1.111220   17.496577    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.000694    3.270843   17.568074    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915613    0.693601   18.274487    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694044    2.927152   18.282664    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560763    0.372123   19.102493    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387989    2.583091   19.066139    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883926    4.407047   10.088148    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670496    6.584066   10.081149    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366406    6.263051   10.846824    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041381    5.876872   11.655991    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746502    5.529559   12.515612    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.481326    5.158845   13.346795    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199236    4.788377   14.178046    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.637862    6.613131   14.997191    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883230    4.411136   14.989548    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.350257    6.230179   15.821669    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.096361    5.854800   16.633961    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.816039    5.512263   17.497282    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487490    5.120482   18.257156    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.121784    4.771221   19.046732    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.935469    6.970073   19.002123    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:51:34  -114.409387  -1.75
iter:   2 07:52:11  -113.237284  -1.85  -1.96
iter:   3 07:52:46  -111.550357  -2.74  -2.15
iter:   4 07:53:22  -111.753000  -3.36  -2.56
iter:   5 07:53:58  -111.464877c -3.68  -2.39
iter:   6 07:54:35  -111.426164  -3.91  -2.73
iter:   7 07:55:11  -111.420347c -4.16  -2.96
iter:   8 07:55:48  -111.416756c -4.31  -3.06
iter:   9 07:56:23  -111.416070c -4.84  -3.19
iter:  10 07:57:00  -111.413966c -4.80  -3.26
iter:  11 07:57:35  -111.414462c -5.00  -3.44
iter:  12 07:58:11  -111.418396c -5.26  -3.51
iter:  13 07:59:01  -111.413869c -5.60  -3.32
iter:  14 07:59:43  -111.413853c -5.55  -3.70
iter:  15 08:00:19  -111.413629c -5.86  -3.85
iter:  16 08:00:55  -111.413726c -6.01  -3.95
iter:  17 08:01:32  -111.413526c -6.23  -3.98
iter:  18 08:02:09  -111.413535c -6.50  -4.15c
iter:  19 08:02:45  -111.413452c -6.80  -3.97
iter:  20 08:03:20  -111.413394c -6.92  -4.26c
iter:  21 08:03:53  -111.413462c -6.92  -4.37c
iter:  22 08:04:26  -111.413456c -7.23  -4.51c
iter:  23 08:04:58  -111.413521c -7.27  -4.59c
iter:  24 08:05:30  -111.413541c -7.55c -4.75c

Converged after 24 iterations.

Dipole moment: (2.391170, 0.766848, -0.083028) |e|*Ang

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

Kinetic:       -185.009450
Potential:      +21.762611
External:        +0.000000
XC:             +55.740137
Entropy (-ST):   -2.144523
Local:           -2.834577
--------------------------
Free energy:   -112.485803
Extrapolated:  -111.413541

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36203    1.39797
  0   291     -0.33123    1.26104
  0   292     -0.30854    1.15258
  0   293     -0.28666    1.04435

  1   290     -0.35103    1.35068
  1   291     -0.31958    1.20598
  1   292     -0.29566    1.08911
  1   293     -0.27493    0.98572


Fermi level: -0.27779

No gap

Forces in eV/Ang:
  0 Pd    0.09235   -0.03092   -0.05025
  1 Pd    0.13216   -0.06001   -0.03640
  2 Pd   -0.04859    0.00623   -0.03355
  3 Pd    0.00538    0.05996   -0.00364
  4 Au   -0.07559   -0.02091   -0.21985
  5 Pd   -0.02999    0.08151   -0.10253
  6 Au   -0.02106    0.04137    0.06589
  7 Pd   -0.05850    0.14697    0.14591
  8 Au   -0.04794   -0.01391   -0.04293
  9 Pd    0.05813    0.02435    0.00979
 10 Au    0.04463    0.03996   -0.07853
 11 Pd   -0.00964    0.02097   -0.02630
 12 Pd   -0.01883    0.10129    0.08949
 13 Pd   -0.07144    0.08410    0.02075
 14 Pd    0.01394    0.02817    0.01477
 15 Pd    0.03068   -0.07469   -0.02135
 16 Au    0.06067    0.00031   -0.08301
 17 Pd    0.05431   -0.06105   -0.12117
 18 Pd    0.02399    0.06795   -0.00127
 19 Au    0.02994    0.08002    0.17279
 20 Pd    0.04584    0.00060    0.09516
 21 Pd    0.04322   -0.02387    0.08182
 22 Pd   -0.01996    0.02078    0.02207
 23 Pd   -0.02000    0.00460    0.01152
 24 Pd   -0.00034   -0.06570    0.01845
 25 Pd    0.10620   -0.03488   -0.01411
 26 Pd   -0.06410    0.01410   -0.04479
 27 Pd   -0.13096   -0.08732    0.01788
 28 Pd   -0.01611   -0.08358    0.04253
 29 Au    0.05553    0.00966   -0.05997
 30 Pd   -0.05886   -0.04586   -0.06872
 31 Pd    0.03510   -0.05056    0.01114
 32 Pd   -0.00252   -0.11055    0.07708
 33 Pd    0.05729   -0.02888   -0.06231
 34 Au    0.02763   -0.06971   -0.09447
 35 Pd   -0.02873   -0.03767    0.13268
 36 Pd   -0.02345   -0.04221    0.07258
 37 Pd   -0.07628    0.05669    0.01323
 38 Pd   -0.09610    0.04590    0.00509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367860    0.002642   10.188376    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.142626    2.138674   10.105211    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551982    4.050573   10.839040    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802399    1.824578   10.854055    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.233533    3.665344   11.457306    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453807    1.440441   11.586020    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.932795    3.316547   12.526176    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153935    1.089642   12.522409    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692085    2.905819   13.334808    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878070    0.731796   13.349367    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.432495    2.555826   14.150310    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609656    0.344771   14.146003    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086126    2.178092   15.012723    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309381   -0.021813   14.969163    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760646    1.824966   15.813175    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.550836    4.065130   15.845797    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.474282    1.470421   16.637049    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300377    3.660827   16.627883    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.242244    1.124628   17.510568    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.013906    3.277781   17.628263    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929305    0.682865   18.293853    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700983    2.922222   18.302383    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549615    0.377283   19.111895    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386612    2.588867   19.064898    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887920    4.399165   10.095956    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690311    6.575440   10.081544    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351570    6.273914   10.827441    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010287    5.864640   11.645487    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739674    5.522796   12.519280    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.489731    5.157449   13.336530    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194432    4.785394   14.168595    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.634668    6.610490   15.003640    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886034    4.396961   15.005190    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.352360    6.227120   15.817968    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.108042    5.842496   16.620484    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.823448    5.510531   17.533311    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484744    5.112112   18.268966    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.094307    4.782130   19.040597    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.910772    6.979923   18.981719    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:06:19  -113.237447  -1.87
iter:   2 08:06:51  -114.756733  -1.99  -2.07
iter:   3 08:07:24  -114.178131  -2.35  -2.04
iter:   4 08:07:54  -111.573147  -2.96  -2.04
iter:   5 08:08:25  -111.510820  -3.64  -2.72
iter:   6 08:08:58  -111.501950c -4.06  -2.83
iter:   7 08:09:31  -111.498038c -4.25  -2.92
iter:   8 08:10:03  -111.487026c -4.34  -2.99
iter:   9 08:10:34  -111.483837c -4.55  -3.17
iter:  10 08:11:07  -111.482788c -5.09  -3.31
iter:  11 08:11:40  -111.482226c -4.79  -3.40
iter:  12 08:12:12  -111.485516c -5.32  -3.61
iter:  13 08:12:44  -111.482127c -5.37  -3.34
iter:  14 08:13:16  -111.481661c -5.98  -3.77
iter:  15 08:13:49  -111.481898c -5.65  -3.83
iter:  16 08:14:22  -111.481674c -6.12  -3.94
iter:  17 08:14:57  -111.481542c -6.29  -4.05c
iter:  18 08:15:36  -111.481504c -6.67  -4.22c
iter:  19 08:16:16  -111.481518c -6.82  -4.24c
iter:  20 08:16:56  -111.481587c -6.93  -4.27c
iter:  21 08:17:37  -111.481539c -7.03  -4.42c
iter:  22 08:18:17  -111.481635c -7.27  -4.48c
iter:  23 08:18:57  -111.481651c -7.31  -4.59c
iter:  24 08:19:38  -111.481654c -7.50c -4.76c

Converged after 24 iterations.

Dipole moment: (1.907574, 0.358158, -0.034774) |e|*Ang

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

Kinetic:       -189.330407
Potential:      +25.271446
External:        +0.000000
XC:             +56.471392
Entropy (-ST):   -2.126154
Local:           -2.831009
--------------------------
Free energy:   -112.544731
Extrapolated:  -111.481654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38090    1.41869
  0   291     -0.34326    1.25233
  0   292     -0.32214    1.15115
  0   293     -0.30111    1.04715

  1   290     -0.36517    1.35179
  1   291     -0.33284    1.20295
  1   292     -0.30562    1.06961
  1   293     -0.28298    0.95656


Fermi level: -0.29168

No gap

Forces in eV/Ang:
  0 Pd    0.04202   -0.03287   -0.05838
  1 Pd    0.04386   -0.01242   -0.01113
  2 Pd   -0.01621   -0.01257   -0.00919
  3 Pd   -0.00130    0.05478    0.02432
  4 Au    0.03312   -0.06717   -0.10019
  5 Pd    0.03521    0.02600   -0.00418
  6 Au   -0.02268   -0.01947    0.01484
  7 Pd    0.02525    0.00423    0.03171
  8 Au   -0.00452    0.02738   -0.00475
  9 Pd   -0.01595    0.00014    0.02659
 10 Au   -0.11189    0.05003   -0.06554
 11 Pd   -0.02588    0.06997   -0.04374
 12 Pd    0.02758    0.03646    0.07392
 13 Pd   -0.03079    0.02355    0.00594
 14 Pd    0.03953   -0.00705    0.07887
 15 Pd    0.07311   -0.06536   -0.02702
 16 Au    0.03302   -0.00849   -0.02210
 17 Pd   -0.00072   -0.00630   -0.03068
 18 Pd    0.00243   -0.00705   -0.03303
 19 Au   -0.00606    0.05641    0.07141
 20 Pd   -0.01769    0.04110    0.02392
 21 Pd    0.05392   -0.03458    0.02226
 22 Pd    0.04011   -0.01010   -0.06173
 23 Pd   -0.01907   -0.01794   -0.00696
 24 Pd   -0.04791   -0.02860   -0.00140
 25 Pd   -0.01508    0.01744    0.02950
 26 Pd    0.01201   -0.01665   -0.00029
 27 Pd   -0.00330    0.00328    0.01463
 28 Pd   -0.02024    0.01303    0.04694
 29 Au   -0.01200    0.00592   -0.06242
 30 Pd   -0.02982    0.00277   -0.06411
 31 Pd    0.03830   -0.06202    0.02371
 32 Pd    0.00000   -0.03433    0.03927
 33 Pd    0.05173   -0.02237   -0.02114
 34 Au   -0.02038   -0.00504   -0.02418
 35 Pd   -0.05825   -0.01406    0.03319
 36 Pd   -0.02305   -0.02364   -0.00291
 37 Pd    0.01042    0.05201    0.01374
 38 Pd   -0.05909    0.02368    0.07693

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.382910   -0.001943   10.189992    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.157293    2.130399   10.105872    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.546012    4.050931   10.833631    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803258    1.832017   10.853782    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.231046    3.656823   11.419341    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454724    1.444334   11.572990    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.925119    3.316807   12.529776    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153793    1.093921   12.529344    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692852    2.907600   13.332455    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.875363    0.733156   13.352713    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.422800    2.564044   14.137213    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608964    0.353076   14.138461    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090658    2.183720   15.026555    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306165   -0.019029   14.970057    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763073    1.824453   15.824280    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557446    4.057888   15.844368    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.479011    1.468866   16.633509    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303741    3.658363   16.621517    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.248348    1.127282   17.512202    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.017730    3.285439   17.656999    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.931407    0.683591   18.302091    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709351    2.916533   18.310948    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550632    0.377542   19.107363    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384230    2.588857   19.063193    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883552    4.394220   10.098455    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693520    6.575088   10.085814    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348822    6.275870   10.820702    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000839    5.862501   11.642494    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734805    5.524023   12.525459    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.490084    5.157137   13.326174    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190383    4.785795   14.158594    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.637122    6.603075   15.008977    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887252    4.389999   15.014371    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.358102    6.223902   15.815615    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.109514    5.838828   16.614603    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.819981    5.509136   17.548477    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481397    5.106927   18.271385    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.086506    4.791513   19.039432    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.895963    6.985629   18.982844    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:20:37  -111.820600  -2.56
iter:   2 08:21:16  -111.936009  -2.74  -2.45
iter:   3 08:21:54  -111.793147c -3.28  -2.45
iter:   4 08:22:33  -111.515573  -3.87  -2.45
iter:   5 08:23:14  -111.506126c -4.69  -3.07
iter:   6 08:23:54  -111.504662c -4.94  -3.26
iter:   7 08:24:33  -111.502686c -4.82  -3.35
iter:   8 08:25:13  -111.502510c -5.26  -3.59
iter:   9 08:25:51  -111.501847c -5.60  -3.68
iter:  10 08:26:30  -111.501748c -5.54  -3.70
iter:  11 08:27:08  -111.502570c -5.86  -4.01c
iter:  12 08:27:48  -111.501676c -6.31  -3.76
iter:  13 08:28:27  -111.501763c -6.50  -4.12c
iter:  14 08:29:05  -111.501689c -6.55  -4.26c
iter:  15 08:29:44  -111.501707c -6.78  -4.44c
iter:  16 08:30:23  -111.501642c -7.17  -4.52c
iter:  17 08:31:02  -111.501651c -7.48c -4.67c

Converged after 17 iterations.

Dipole moment: (1.638280, 0.214719, -0.017750) |e|*Ang

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

Kinetic:       -190.655785
Potential:      +26.316897
External:        +0.000000
XC:             +56.725325
Entropy (-ST):   -2.119733
Local:           -2.828221
--------------------------
Free energy:   -112.561517
Extrapolated:  -111.501651

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38730    1.42582
  0   291     -0.34691    1.24759
  0   292     -0.32667    1.15050
  0   293     -0.30561    1.04633

  1   290     -0.37013    1.35306
  1   291     -0.33737    1.20231
  1   292     -0.30730    1.05472
  1   293     -0.28613    0.94899


Fermi level: -0.29634

No gap

Forces in eV/Ang:
  0 Pd    0.00372   -0.01797   -0.03557
  1 Pd    0.00813   -0.00951   -0.02226
  2 Pd   -0.00115    0.00173    0.00055
  3 Pd    0.01523    0.01606    0.04988
  4 Au    0.03930   -0.03261   -0.04709
  5 Pd    0.03830   -0.01179    0.00395
  6 Au    0.00814   -0.01512    0.01742
  7 Pd    0.00916   -0.01281    0.01127
  8 Au   -0.06881    0.03106   -0.00294
  9 Pd   -0.00296    0.01108    0.03525
 10 Au   -0.00538    0.00950   -0.02920
 11 Pd   -0.04058    0.02341   -0.02706
 12 Pd   -0.01348    0.00493    0.02976
 13 Pd   -0.00745    0.02899   -0.00214
 14 Pd    0.02147   -0.01139    0.06025
 15 Pd    0.03789   -0.01580   -0.00048
 16 Au    0.03607   -0.01033   -0.02383
 17 Pd   -0.00395    0.00631    0.00144
 18 Pd   -0.01419   -0.02804   -0.00942
 19 Au   -0.01264    0.02507    0.03526
 20 Pd   -0.02171    0.01358   -0.00038
 21 Pd    0.01789   -0.01082   -0.00668
 22 Pd    0.01443   -0.02288   -0.06603
 23 Pd    0.01221   -0.00299   -0.01446
 24 Pd   -0.04021   -0.00143    0.01407
 25 Pd   -0.01720    0.00781    0.04812
 26 Pd    0.02097   -0.01207    0.01593
 27 Pd    0.03012    0.01971    0.00233
 28 Pd   -0.02432   -0.00208    0.02659
 29 Au    0.00002    0.03944   -0.05780
 30 Pd   -0.02270    0.01314   -0.04154
 31 Pd    0.03088   -0.04400    0.03096
 32 Pd    0.00047   -0.00860    0.01957
 33 Pd    0.01151   -0.01697   -0.02151
 34 Au   -0.00918    0.00553    0.00602
 35 Pd   -0.03068   -0.00557   -0.00470
 36 Pd   -0.01798    0.00023   -0.03781
 37 Pd    0.01536    0.02654    0.00858
 38 Pd   -0.01961    0.00928    0.05022

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.392293   -0.006694   10.187488    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.167237    2.123485   10.102985    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.542483    4.051975   10.830858    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806388    1.837473   10.860450    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.233627    3.648543   11.390316    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459989    1.444802   11.564971    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.921377    3.315437   12.534719    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154120    1.095612   12.534807    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.683979    2.913285   13.330636    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.873344    0.736483   13.359283    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.419074    2.570487   14.124821    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603563    0.360408   14.130781    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.090824    2.187363   15.038034    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303707   -0.013442   14.970788    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766573    1.822799   15.838503    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565134    4.052644   15.843538    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.486884    1.465844   16.627967    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305789    3.657852   16.618342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.249921    1.124796   17.513040    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.018778    3.292871   17.679552    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930329    0.684550   18.307003    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715646    2.912203   18.315194    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551838    0.374536   19.096108    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385356    2.589111   19.060159    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876019    4.391599   10.102455    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693950    6.575314   10.095164    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349667    6.275796   10.818312    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998851    5.863438   11.640335    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728599    5.523338   12.532128    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.490976    5.160499   13.311953    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184759    4.787441   14.147056    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.641874    6.593423   15.016989    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888044    4.384964   15.022817    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.362259    6.220061   15.811643    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.110226    5.837487   16.612062    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814673    5.507754   17.557007    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477161    5.104450   18.267474    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.082981    4.800141   19.039656    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.884948    6.990181   18.988569    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:32:02  -111.621217  -2.71
iter:   2 08:32:41  -111.634695  -3.15  -2.69
iter:   3 08:33:20  -111.521783c -3.80  -2.67
iter:   4 08:33:58  -111.517995c -4.47  -3.13
iter:   5 08:34:37  -111.513476c -4.87  -3.19
iter:   6 08:35:17  -111.512567c -4.95  -3.41
iter:   7 08:35:55  -111.512227c -5.05  -3.58
iter:   8 08:36:33  -111.511846c -5.56  -3.76
iter:   9 08:37:13  -111.511929c -5.74  -3.83
iter:  10 08:37:53  -111.511676c -5.90  -3.99
iter:  11 08:38:33  -111.511837c -5.98  -3.84
iter:  12 08:39:12  -111.511693c -6.50  -3.97
iter:  13 08:39:51  -111.511678c -6.69  -4.30c
iter:  14 08:40:30  -111.511713c -6.65  -4.41c
iter:  15 08:41:11  -111.511700c -7.00  -4.53c
iter:  16 08:41:51  -111.511705c -7.43c -4.61c

Converged after 16 iterations.

Dipole moment: (1.200780, -0.001088, 0.008151) |e|*Ang

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

Kinetic:       -191.412114
Potential:      +26.932485
External:        +0.000000
XC:             +56.851991
Entropy (-ST):   -2.116343
Local:           -2.825895
--------------------------
Free energy:   -112.569876
Extrapolated:  -111.511705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39097    1.42976
  0   291     -0.34837    1.24171
  0   292     -0.32875    1.14741
  0   293     -0.30762    1.04284

  1   290     -0.37246    1.35140
  1   291     -0.33970    1.20049
  1   292     -0.30797    1.04458
  1   293     -0.28833    0.94645


Fermi level: -0.29905

No gap

Forces in eV/Ang:
  0 Pd   -0.01793    0.00061   -0.01803
  1 Pd   -0.00592   -0.00864   -0.01437
  2 Pd    0.01404   -0.00256   -0.00375
  3 Pd    0.01159   -0.02102    0.02972
  4 Au    0.03500    0.00588   -0.01454
  5 Pd    0.01194   -0.01526    0.01650
  6 Au   -0.01756   -0.00781   -0.00015
  7 Pd    0.00858   -0.02313   -0.02461
  8 Au   -0.00995    0.01879    0.03413
  9 Pd   -0.01375    0.00024    0.04616
 10 Au    0.00855   -0.00315   -0.00430
 11 Pd   -0.01005    0.01392   -0.00489
 12 Pd   -0.00680   -0.02121    0.00273
 13 Pd    0.01281   -0.00348   -0.00961
 14 Pd   -0.00696   -0.00144    0.01156
 15 Pd    0.00007   -0.00126   -0.01444
 16 Au    0.01263    0.01139   -0.02686
 17 Pd    0.00358    0.00952    0.01026
 18 Pd   -0.00129   -0.01565    0.01098
 19 Au   -0.01988   -0.02352    0.00602
 20 Pd   -0.02363   -0.00262   -0.00564
 21 Pd   -0.00720    0.00676   -0.01967
 22 Pd   -0.00788   -0.00967   -0.03751
 23 Pd    0.02300    0.00893   -0.00998
 24 Pd   -0.01499    0.00629    0.00852
 25 Pd   -0.01218    0.00316    0.04156
 26 Pd    0.02641   -0.00341   -0.00052
 27 Pd    0.02853    0.01776    0.00255
 28 Pd   -0.00986    0.01319    0.01443
 29 Au   -0.01184    0.01720   -0.01346
 30 Pd    0.01133    0.02532    0.00327
 31 Pd    0.00251   -0.00119    0.00225
 32 Pd   -0.01744    0.01286    0.00940
 33 Pd   -0.01113   -0.00503   -0.03451
 34 Au    0.00000   -0.00824    0.00679
 35 Pd    0.00057   -0.00144   -0.01613
 36 Pd   -0.00169    0.01172   -0.02860
 37 Pd    0.00149    0.00093    0.01416
 38 Pd    0.01332   -0.00108    0.02569

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.401    18.400   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     74.167    74.167   1.4% ||
Hamiltonian:                                13.256     0.059   0.0% |
 Atomic:                                     3.112     2.412   0.0% |
  XC Correction:                             0.700     0.700   0.0% |
 Calculate atomic Hamiltonians:              6.056     6.056   0.1% |
 Communicate:                                0.120     0.120   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 3.871     3.871   0.1% |
LCAO initialization:                        56.957     0.332   0.0% |
 LCAO eigensolver:                           4.081     0.002   0.0% |
  Calculate projections:                     0.018     0.018   0.0% |
  DenseAtomicCorrection:                     0.018     0.018   0.0% |
  Distribute overlap matrix:                 0.309     0.309   0.0% |
  Orbital Layouts:                           0.237     0.237   0.0% |
  Potential matrix:                          3.461     3.461   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              51.497    51.497   0.9% |
 Set positions (LCAO WFS):                   1.047     0.253   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.535     0.535   0.0% |
  ST tci:                                    0.199     0.199   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.407     0.407   0.0% |
Redistribute:                                0.188     0.188   0.0% |
SCF-cycle:                                5261.331   271.546   5.0% |-|
 Davidson:                                4289.886   817.779  15.0% |-----|
  Apply H:                                 435.618   426.347   7.8% |--|
   HMM T:                                    9.272     9.272   0.2% |
  Subspace diag:                           755.252     0.037   0.0% |
   calc_h_matrix:                          560.289   124.266   2.3% ||
    Apply H:                               436.022   426.407   7.8% |--|
     HMM T:                                  9.616     9.616   0.2% |
   diagonalize:                             18.016    18.016   0.3% |
   rotate_psi:                             176.911   176.911   3.2% ||
  calc. matrices:                         1630.711   756.044  13.9% |-----|
   Apply H:                                874.666   856.171  15.7% |-----|
    HMM T:                                  18.495    18.495   0.3% |
  diagonalize:                             327.966   327.966   6.0% |-|
  rotate_psi:                              322.560   322.560   5.9% |-|
 Density:                                  423.137     0.007   0.0% |
  Atomic density matrices:                   1.229     1.229   0.0% |
  Mix:                                     173.512   173.512   3.2% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          248.297   248.291   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              261.608     1.448   0.0% |
  Atomic:                                   35.248    19.313   0.4% |
   XC Correction:                           15.935    15.935   0.3% |
  Calculate atomic Hamiltonians:           130.844   130.844   2.4% ||
  Communicate:                               3.550     3.550   0.1% |
  Poisson:                                   0.885     0.885   0.0% |
  XC 3D grid:                               89.633    89.633   1.6% ||
 Orthonormalize:                            15.154     0.003   0.0% |
  calc_s_matrix:                             2.584     2.584   0.0% |
  inverse-cholesky:                          0.296     0.296   0.0% |
  projections:                               8.303     8.303   0.2% |
  rotate_psi_s:                              3.969     3.969   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.163    28.163   0.5% |
-------------------------------------------------------------------
Total:                                              5452.871 100.0%

Memory usage: 926.09 MiB
Date: Mon Mar 27 08:42:05 2023
