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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 04:21:00 2023
Arch:   x86_64
Pid:    86004
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.07 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Pd             Au             Pd       
                PPd             Pd             
           Pd             Au                   
                   Au     Pd                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Au             Pd             Pd       
                PAu    Pd       Au             
           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 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    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     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au     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 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:22:52  -144.275312
iter:   2 04:23:32  -135.108086  -1.31  -1.20
iter:   3 04:24:13  -142.642739  -1.46  -1.27
iter:   4 04:24:55  -135.652215  -1.19  -1.24
iter:   5 04:25:34  -125.846144  -0.64  -1.32
iter:   6 04:26:12  -117.861954  -1.67  -1.68
iter:   7 04:26:57  -113.539421  -1.90  -1.79
iter:   8 04:27:43  -112.579764  -2.27  -1.83
iter:   9 04:28:29  -113.630794  -2.02  -1.94
iter:  10 04:29:13  -112.224331  -2.64  -1.96
iter:  11 04:29:58  -111.975476  -2.91  -2.07
iter:  12 04:30:46  -111.734707  -3.16  -2.16
iter:  13 04:31:33  -111.566282  -3.00  -2.21
iter:  14 04:32:20  -111.550520c -3.04  -2.35
iter:  15 04:33:06  -111.592821c -3.48  -2.50
iter:  16 04:33:53  -111.511291c -3.54  -2.52
iter:  17 04:34:38  -111.459172c -3.57  -2.64
iter:  18 04:35:25  -111.453932c -4.21  -2.92
iter:  19 04:36:06  -111.449804c -4.48  -2.98
iter:  20 04:36:49  -111.448582c -4.81  -3.06
iter:  21 04:37:36  -111.449345c -5.04  -3.11
iter:  22 04:38:20  -111.473063c -4.58  -3.19
iter:  23 04:39:07  -111.447049c -4.91  -2.95
iter:  24 04:39:49  -111.446867c -5.77  -3.75
iter:  25 04:40:30  -111.446836c -6.13  -3.84
iter:  26 04:41:16  -111.446807c -6.39  -3.92
iter:  27 04:42:04  -111.446866c -6.31  -3.94
iter:  28 04:42:49  -111.446918c -6.87  -4.09c
iter:  29 04:43:36  -111.447020c -6.76  -4.01c
iter:  30 04:44:23  -111.447078c -7.01  -4.19c
iter:  31 04:45:10  -111.447083c -7.24  -4.28c
iter:  32 04:45:57  -111.447077c -7.65c -4.33c

Converged after 32 iterations.

Dipole moment: (-0.203562, -1.814738, 0.152355) |e|*Ang

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

Kinetic:       -182.740997
Potential:      +22.644272
External:        +0.000000
XC:             +52.279590
Entropy (-ST):   -2.110952
Local:           -2.574466
--------------------------
Free energy:   -112.502553
Extrapolated:  -111.447077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40277    1.47196
  0   288     -0.38096    1.38295
  0   289     -0.33688    1.18109
  0   290     -0.32747    1.13527

  1   287     -0.38028    1.38005
  1   288     -0.35214    1.25375
  1   289     -0.32714    1.13365
  1   290     -0.32130    1.10484


Fermi level: -0.30025

No gap

Forces in eV/Ang:
  0 Pd    0.28091    0.10488    0.46372
  1 Pd    0.06146   -0.11383    0.40888
  2 Pd    0.07004    0.06084   -0.07396
  3 Pd   -0.04944    0.02145   -0.08569
  4 Pd    0.08045   -0.06635   -0.44071
  5 Au    0.06505    0.03619   -0.84398
  6 Pd   -0.09568    0.02150   -0.03665
  7 Pd   -0.06234    0.01320   -0.11562
  8 Pd   -0.12076    0.26031    0.12550
  9 Au   -0.31794    0.24359   -0.13195
 10 Pd    0.13064   -0.06731    0.26852
 11 Au    0.22459    0.26428    0.25506
 12 Pd   -0.09956   -0.09900   -0.19494
 13 Pd    0.21247    0.00532   -0.08256
 14 Pd    0.04521    0.12036    0.15500
 15 Pd   -0.09167    0.00423    0.14319
 16 Pd   -0.10452    0.15932    0.05320
 17 Pd   -0.20765    0.07923    0.12586
 18 Au    0.14642    0.10149    0.25832
 19 Au    0.19518    0.11802    0.59064
 20 Pd    0.29644   -0.18865    0.02023
 21 Pd    0.17017   -0.10511   -0.05760
 22 Pd   -0.17739    0.04660   -0.14490
 23 Pd   -0.13926    0.18646   -0.16263
 24 Au   -0.07713   -0.07200   -0.25985
 25 Pd   -0.01615    0.06349   -0.03733
 26 Pd   -0.06082   -0.16412   -0.37090
 27 Pd    0.01590   -0.15050   -0.36135
 28 Pd   -0.21165   -0.02680    0.17949
 29 Au   -0.29779   -0.37448   -0.01116
 30 Au    0.32885   -0.20946    0.13109
 31 Pd   -0.08225   -0.09923    0.14629
 32 Pd    0.19772    0.05218   -0.21332
 33 Pd   -0.12410    0.09309    0.40857
 34 Pd   -0.07533   -0.05515    0.01619
 35 Pd    0.30103   -0.12578    0.23298
 36 Pd    0.02654   -0.10030   -0.14400
 37 Pd   -0.26728    0.02885   -0.29989
 38 Au   -0.17818   -0.06827    0.06242

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307740    0.010488   10.115386    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080628    2.186829   10.109902    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594404    4.036139   10.880843    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787623    1.833989   10.879670    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287694    3.657052   11.663393    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.491321    1.469093   11.623066    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962330    3.299468   12.523025    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170831    1.100426   12.515128    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677908    2.956981   13.358465    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.863357    0.757097   13.332720    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395296    2.557850   14.191992    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.609859    0.392797   14.190646    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064525    2.188312   14.964872    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300896    0.000532   14.976110    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797088    1.843879   15.819090    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578233    4.030478   15.817910    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474365    1.481407   16.628136    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.258884    3.671609   16.635402    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191707    1.109255   17.467873    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991416    3.309120   17.501105    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924795    0.713872   18.263289    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707001    2.920439   18.255506    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569661    0.371028   19.066002    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368307    2.583227   19.064229    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.861601    4.389224   10.043029    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662532    6.600985   10.065281    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376151    6.211856   10.851149    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.076072    5.846849   11.671330    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745565    5.492850   12.544639    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.455038    5.091713   13.344798    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.209950    4.741847   14.178249    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655922    6.584713   14.998995    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.889086    4.401642   14.963034    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369822    6.237576   15.844447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.066948    5.856383   16.624434    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796833    5.482952   17.465339    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487470    5.119132   18.246866    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150338    4.765678   19.050503    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.954079    6.954178   19.086734    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:47:23  -118.913023  -1.42
iter:   2 04:48:09  -150.959488  -1.17  -1.79
iter:   3 04:48:57  -116.017272  -1.65  -1.42
iter:   4 04:49:43  -112.645312  -2.21  -1.96
iter:   5 04:50:31  -112.183787  -2.71  -2.25
iter:   6 04:51:19  -111.872833  -3.47  -2.31
iter:   7 04:52:05  -111.752407  -3.03  -2.55
iter:   8 04:52:54  -111.730662c -4.03  -2.73
iter:   9 04:53:43  -111.713922c -3.71  -2.82
iter:  10 04:54:31  -111.713968c -4.23  -2.98
iter:  11 04:55:18  -111.731303c -4.48  -3.04
iter:  12 04:56:07  -111.710248c -4.74  -2.92
iter:  13 04:56:55  -111.707816c -4.49  -3.15
iter:  14 04:57:42  -111.708205c -5.03  -3.35
iter:  15 04:58:30  -111.707353c -5.17  -3.43
iter:  16 04:59:18  -111.706908c -5.22  -3.63
iter:  17 05:00:08  -111.707157c -5.52  -3.73
iter:  18 05:00:56  -111.706650c -5.83  -3.60
iter:  19 05:01:45  -111.706201c -6.03  -3.78
iter:  20 05:02:33  -111.706135c -6.24  -3.93
iter:  21 05:03:21  -111.706098c -6.27  -4.04c
iter:  22 05:04:09  -111.706118c -6.73  -4.19c
iter:  23 05:04:56  -111.706193c -6.63  -4.26c
iter:  24 05:05:45  -111.706197c -6.60  -4.27c
iter:  25 05:06:33  -111.706187c -7.17  -4.26c
iter:  26 05:07:22  -111.706180c -7.48c -4.63c

Converged after 26 iterations.

Dipole moment: (-0.020965, -2.174057, 0.207320) |e|*Ang

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

Kinetic:       -187.565220
Potential:      +26.587005
External:        +0.000000
XC:             +52.930353
Entropy (-ST):   -2.108842
Local:           -2.603896
--------------------------
Free energy:   -112.760601
Extrapolated:  -111.706180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40968    1.46660
  0   288     -0.38555    1.36712
  0   289     -0.34677    1.18887
  0   290     -0.33195    1.11652

  1   287     -0.38260    1.35427
  1   288     -0.35926    1.24834
  1   289     -0.33473    1.13024
  1   290     -0.32948    1.10434


Fermi level: -0.30854

No gap

Forces in eV/Ang:
  0 Pd    0.23189    0.01623    0.14022
  1 Pd    0.07703   -0.04310    0.16292
  2 Pd   -0.06019    0.05317   -0.10202
  3 Pd    0.04996    0.03983   -0.02972
  4 Pd   -0.02942    0.04468   -0.17388
  5 Au   -0.14970    0.03668   -0.29696
  6 Pd   -0.01981    0.08492   -0.08815
  7 Pd   -0.18346    0.01446    0.05402
  8 Pd   -0.01075   -0.14091   -0.05274
  9 Au    0.15144   -0.09875    0.04044
 10 Pd    0.04054   -0.00671   -0.06522
 11 Au   -0.07385   -0.11457   -0.15902
 12 Pd    0.02793   -0.01106    0.18208
 13 Pd    0.04168   -0.00004    0.03350
 14 Pd   -0.13998    0.03217    0.01783
 15 Pd   -0.02742    0.01482    0.03539
 16 Pd    0.09083   -0.00810    0.06290
 17 Pd    0.05027   -0.03246   -0.02944
 18 Au    0.11012    0.05210    0.15044
 19 Au    0.08851    0.04031    0.24736
 20 Pd    0.06310   -0.03342    0.06399
 21 Pd    0.06226   -0.05191    0.07412
 22 Pd   -0.00973    0.06713    0.01942
 23 Pd   -0.07566    0.02722   -0.01442
 24 Au    0.03659   -0.08272   -0.15795
 25 Pd    0.03694   -0.08172    0.00817
 26 Pd   -0.02367    0.01138   -0.01153
 27 Pd   -0.17405   -0.03447   -0.10738
 28 Pd   -0.11047    0.03213   -0.09881
 29 Au    0.21279    0.13770   -0.00811
 30 Au   -0.09890    0.09852   -0.06147
 31 Pd    0.03969    0.03669    0.06822
 32 Pd    0.01602   -0.04147    0.14221
 33 Pd   -0.00377   -0.03516   -0.10667
 34 Pd    0.11219    0.01206   -0.03762
 35 Pd    0.06598   -0.00566    0.17835
 36 Pd   -0.04428   -0.04391    0.04319
 37 Pd   -0.19459    0.05570   -0.12195
 38 Au   -0.17514   -0.04435   -0.00300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.341622    0.015125   10.143685    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091036    2.178893   10.139329    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589408    4.043813   10.867256    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792000    1.839096   10.874007    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286481    3.660378   11.631871    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475998    1.474233   11.566805    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957529    3.309712   12.512010    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148277    1.102424   12.518208    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673474    2.947849   13.355794    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872157    0.752323   13.333820    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403386    2.555297   14.191700    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.607418    0.386772   14.179312    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065061    2.184421   14.980431    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311291    0.000669   14.977732    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782344    1.850742   15.825241    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572673    4.032279   15.825747    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481933    1.484719   16.636715    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.259091    3.670018   16.635394    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.208143    1.117887   17.491877    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.006686    3.316850   17.544983    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.939863    0.705050   18.271115    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718617    2.911731   18.262418    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563837    0.379914   19.064362    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355987    2.591284   19.058263    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863718    4.377887   10.018130    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666310    6.593364   10.065219    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371838    6.208789   10.839977    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056668    5.838921   11.649492    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.727355    5.495797   12.538154    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.471361    5.097445   13.343578    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.207425    4.747502   14.174732    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658257    6.586255   15.010654    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.896166    4.398305   14.973563    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366094    6.236046   15.843156    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.077726    5.856291   16.620579    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.812351    5.478965   17.491849    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483131    5.111463   18.247959    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.121067    4.772790   19.028639    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.929393    6.947311   19.088051    ( 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 05:08:35  -114.080841  -1.91
iter:   2 05:09:23  -117.052828  -1.84  -2.02
iter:   3 05:10:11  -114.800311  -2.17  -1.93
iter:   4 05:11:01  -111.940400  -2.95  -2.03
iter:   5 05:11:51  -111.829559  -3.38  -2.72
iter:   6 05:12:41  -111.819241c -4.06  -2.84
iter:   7 05:13:31  -111.814448c -4.45  -2.95
iter:   8 05:14:19  -111.812800c -4.33  -3.04
iter:   9 05:15:09  -111.804439c -4.66  -3.08
iter:  10 05:15:58  -111.803677c -5.12  -3.33
iter:  11 05:16:48  -111.803311c -5.13  -3.42
iter:  12 05:17:38  -111.803497c -5.32  -3.57
iter:  13 05:18:27  -111.803547c -5.61  -3.64
iter:  14 05:19:17  -111.804110c -6.01  -3.76
iter:  15 05:20:06  -111.803378c -5.91  -3.66
iter:  16 05:20:56  -111.803094c -5.81  -3.87
iter:  17 05:21:45  -111.802930c -6.18  -3.97
iter:  18 05:22:35  -111.802880c -6.83  -4.07c
iter:  19 05:23:26  -111.802846c -6.42  -4.13c
iter:  20 05:24:16  -111.802888c -6.99  -4.33c
iter:  21 05:25:07  -111.802879c -6.88  -4.14c
iter:  22 05:25:56  -111.802886c -7.28  -4.51c
iter:  23 05:26:46  -111.802895c -7.49c -4.70c

Converged after 23 iterations.

Dipole moment: (0.057282, -2.266642, 0.226102) |e|*Ang

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

Kinetic:       -190.586630
Potential:      +29.008398
External:        +0.000000
XC:             +53.410520
Entropy (-ST):   -2.098936
Local:           -2.585715
--------------------------
Free energy:   -112.852363
Extrapolated:  -111.802895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41743    1.46114
  0   288     -0.39103    1.35116
  0   289     -0.35599    1.18923
  0   290     -0.33604    1.09153

  1   287     -0.38938    1.34391
  1   288     -0.36689    1.24122
  1   289     -0.34320    1.12692
  1   290     -0.33801    1.10133


Fermi level: -0.31768

No gap

Forces in eV/Ang:
  0 Pd    0.13882   -0.02386   -0.02302
  1 Pd    0.07685   -0.03218    0.02841
  2 Pd   -0.05631    0.05865   -0.02389
  3 Pd    0.00086    0.00414   -0.02172
  4 Pd   -0.08561    0.01114   -0.07888
  5 Au   -0.08002    0.02045   -0.10666
  6 Pd   -0.00400    0.01549    0.05337
  7 Pd   -0.05916    0.04657    0.16824
  8 Pd    0.08052   -0.01794   -0.05236
  9 Au   -0.03039   -0.04292    0.00767
 10 Pd   -0.05983   -0.00333   -0.11742
 11 Au    0.04098    0.02438   -0.10721
 12 Pd    0.05228    0.05664    0.10590
 13 Pd   -0.04024   -0.00841    0.05996
 14 Pd   -0.02369   -0.01714    0.01561
 15 Pd    0.01476   -0.02716   -0.05841
 16 Pd    0.05155   -0.07771   -0.07419
 17 Pd    0.09469   -0.03435   -0.08961
 18 Au    0.07300    0.01095    0.11974
 19 Au    0.02968    0.03072    0.15347
 20 Pd    0.00155    0.01061    0.07090
 21 Pd   -0.01015   -0.02381    0.07020
 22 Pd    0.01011    0.01347    0.02408
 23 Pd   -0.00815   -0.02118    0.05333
 24 Au    0.02949   -0.04765   -0.09464
 25 Pd    0.07432   -0.05282    0.05253
 26 Pd   -0.01903    0.03799   -0.03271
 27 Pd   -0.11744    0.00752   -0.05544
 28 Pd    0.01148    0.00112   -0.06473
 29 Au   -0.00290    0.00002   -0.03907
 30 Au   -0.00544    0.02667   -0.05222
 31 Pd    0.01955   -0.00784    0.01835
 32 Pd   -0.04816   -0.02542    0.10593
 33 Pd    0.06550   -0.01236   -0.09787
 34 Pd    0.10305    0.01287   -0.05208
 35 Pd   -0.01587    0.04749    0.12748
 36 Pd   -0.04261    0.01216    0.04555
 37 Pd   -0.13010    0.04940   -0.03161
 38 Au   -0.12721   -0.02396   -0.00779

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.387021    0.015364   10.162475    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110244    2.167474   10.166300    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578699    4.058578   10.855022    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793517    1.842777   10.865987    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273012    3.662774   11.594863    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.455963    1.480906   11.505428    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952727    3.317917   12.514615    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.125779    1.111436   12.545779    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682497    2.944748   13.347905    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.866027    0.747000   13.333348    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.399856    2.552255   14.176702    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.616931    0.392381   14.160123    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072297    2.190126   15.002620    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.313638   -0.000567   14.987101    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771640    1.853512   15.833709    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570677    4.028753   15.822543    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492562    1.476265   16.629684    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271326    3.664871   16.622672    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.231287    1.125912   17.528644    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.022873    3.327995   17.603372    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.953035    0.698990   18.287287    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.725858    2.901463   18.276640    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559428    0.387525   19.064992    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345879    2.595152   19.061239    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.868363    4.362882    9.985058    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680341    6.581777   10.073282    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365394    6.210668   10.822304    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.027450    5.833476   11.622739    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.716229    5.497024   12.527199    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.474017    5.093818   13.336249    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.210992    4.751168   14.166532    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661266    6.583998   15.022247    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.895237    4.393278   14.992859    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372918    6.234836   15.833359    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099088    5.857421   16.610214    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.822932    5.482628   17.530743    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474277    5.107803   18.253579    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.079721    4.785167   19.006920    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.892439    6.938607   19.088522    ( 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 05:28:02  -113.879016  -1.80
iter:   2 05:28:53  -113.181585  -1.97  -2.03
iter:   3 05:29:43  -112.264448  -2.80  -2.25
iter:   4 05:30:33  -112.037782  -3.32  -2.37
iter:   5 05:31:24  -111.889036  -3.88  -2.54
iter:   6 05:32:14  -111.879486c -4.00  -2.88
iter:   7 05:33:04  -111.874164c -4.29  -2.97
iter:   8 05:33:54  -111.870105c -4.38  -3.10
iter:   9 05:34:44  -111.869179c -4.78  -3.24
iter:  10 05:35:36  -111.870900c -4.79  -3.33
iter:  11 05:36:27  -111.869489c -5.10  -3.32
iter:  12 05:37:17  -111.868083c -5.46  -3.48
iter:  13 05:38:08  -111.868076c -5.59  -3.66
iter:  14 05:38:53  -111.867841c -5.77  -3.78
iter:  15 05:39:40  -111.867652c -5.85  -3.91
iter:  16 05:40:26  -111.867482c -6.08  -3.98
iter:  17 05:41:12  -111.867366c -6.50  -4.12c
iter:  18 05:41:58  -111.867373c -6.88  -4.16c
iter:  19 05:42:44  -111.867400c -6.62  -4.27c
iter:  20 05:43:30  -111.867454c -6.91  -4.42c
iter:  21 05:44:14  -111.867473c -7.26  -4.55c
iter:  22 05:45:01  -111.867492c -7.30  -4.65c
iter:  23 05:45:47  -111.867509c -7.49c -4.77c

Converged after 23 iterations.

Dipole moment: (-0.380943, -1.940859, 0.195126) |e|*Ang

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

Kinetic:       -194.543422
Potential:      +32.209019
External:        +0.000000
XC:             +54.089231
Entropy (-ST):   -2.080900
Local:           -2.581887
--------------------------
Free energy:   -112.907959
Extrapolated:  -111.867509

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43069    1.45867
  0   288     -0.40114    1.33448
  0   289     -0.36816    1.18095
  0   290     -0.34489    1.06653

  1   287     -0.40024    1.33049
  1   288     -0.38042    1.23953
  1   289     -0.35774    1.13012
  1   290     -0.34733    1.07865


Fermi level: -0.33157

No gap

Forces in eV/Ang:
  0 Pd    0.01330   -0.02210   -0.06714
  1 Pd    0.02752   -0.01477   -0.03512
  2 Pd   -0.03279   -0.00676   -0.01514
  3 Pd   -0.04136   -0.00602    0.00688
  4 Pd   -0.06182   -0.03446    0.00884
  5 Au    0.07953   -0.03956    0.00459
  6 Pd    0.03456   -0.00229    0.06503
  7 Pd   -0.00151    0.02614    0.07521
  8 Pd   -0.02161    0.00411   -0.02640
  9 Au   -0.02019    0.03454    0.04484
 10 Pd   -0.02120    0.05891   -0.07259
 11 Au   -0.03307    0.00673   -0.08086
 12 Pd    0.01152    0.03214    0.07049
 13 Pd   -0.00150    0.00336    0.04388
 14 Pd    0.06425   -0.04902   -0.00227
 15 Pd    0.03729   -0.03556   -0.01514
 16 Pd    0.03247   -0.02377   -0.05406
 17 Pd    0.03553   -0.03936   -0.05396
 18 Au    0.01464    0.01292    0.03174
 19 Au   -0.02697    0.02002    0.05182
 20 Pd   -0.02659    0.02480    0.03389
 21 Pd   -0.01794    0.01707    0.00369
 22 Pd    0.00651   -0.02601   -0.01394
 23 Pd    0.03590   -0.03779    0.02115
 24 Au   -0.01347    0.00038    0.01505
 25 Pd    0.03647    0.00901    0.03472
 26 Pd   -0.00278    0.05370   -0.00911
 27 Pd    0.03509    0.01924   -0.02767
 28 Pd   -0.01772   -0.02790   -0.00035
 29 Au   -0.01916    0.04843   -0.03800
 30 Au   -0.03557   -0.00594   -0.07513
 31 Pd   -0.01421   -0.02795    0.00436
 32 Pd   -0.00052   -0.01020    0.03371
 33 Pd    0.06377   -0.01808   -0.05134
 34 Pd    0.03594   -0.01302   -0.00249
 35 Pd   -0.04779    0.03910    0.03008
 36 Pd   -0.03330    0.01522   -0.03405
 37 Pd   -0.02452    0.01572    0.03646
 38 Au   -0.04522   -0.00683    0.03694

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.398809    0.013443   10.160833    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117321    2.163136   10.169594    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572952    4.060693   10.850012    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789181    1.843133   10.864970    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263855    3.659237   11.586808    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461200    1.477717   11.490257    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955507    3.319866   12.521479    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.120077    1.115998   12.558578    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680483    2.944326   13.343641    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.863146    0.750314   13.338487    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397933    2.558449   14.166488    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.614445    0.393786   14.147183    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074527    2.194138   15.015284    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.315240   -0.000313   14.993608    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776357    1.848997   15.835509    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574092    4.024245   15.821380    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498467    1.472920   16.623296    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276863    3.659472   16.614755    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.238148    1.129618   17.540377    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.023811    3.332904   17.623094    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.953768    0.699856   18.294364    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.726226    2.900998   18.279631    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558678    0.386481   19.062994    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347235    2.592362   19.063246    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.867479    4.359576    9.979287    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686946    6.580589   10.078429    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363629    6.216689   10.816993    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025646    5.833925   11.612893    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.710337    5.494137   12.525311    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.473273    5.099004   13.330592    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.207576    4.751178   14.156362    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660084    6.580356   15.025817    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.896138    4.391128   15.000205    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380809    6.232531   15.826522    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107252    5.855920   16.608134    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.820850    5.487129   17.542784    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468713    5.108135   18.250160    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.067657    4.789511   19.005481    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.879151    6.935774   19.093221    ( 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 05:47:01  -111.975655  -2.74
iter:   2 05:47:49  -111.966362  -3.22  -2.69
iter:   3 05:48:36  -111.911819c -3.90  -2.81
iter:   4 05:49:21  -111.898419c -4.32  -2.94
iter:   5 05:50:09  -111.885002c -4.84  -3.05
iter:   6 05:50:55  -111.883617c -4.94  -3.39
iter:   7 05:51:42  -111.883019c -5.11  -3.53
iter:   8 05:52:31  -111.882723c -5.55  -3.68
iter:   9 05:53:19  -111.882611c -5.62  -3.82
iter:  10 05:54:05  -111.882714c -5.92  -3.94
iter:  11 05:54:52  -111.882716c -6.22  -4.03c
iter:  12 05:55:38  -111.882563c -6.51  -3.84
iter:  13 05:56:24  -111.882551c -6.46  -4.18c
iter:  14 05:57:10  -111.882520c -6.75  -4.35c
iter:  15 05:57:56  -111.882492c -7.09  -4.43c
iter:  16 05:58:42  -111.882456c -7.22  -4.48c
iter:  17 05:59:28  -111.882508c -7.51c -4.59c

Converged after 17 iterations.

Dipole moment: (-0.388435, -1.615860, 0.158155) |e|*Ang

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

Kinetic:       -195.674209
Potential:      +33.107579
External:        +0.000000
XC:             +54.293663
Entropy (-ST):   -2.074962
Local:           -2.572060
--------------------------
Free energy:   -112.919989
Extrapolated:  -111.882508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43330    1.45470
  0   288     -0.40326    1.32788
  0   289     -0.37031    1.17388
  0   290     -0.34818    1.06496

  1   287     -0.40273    1.32550
  1   288     -0.38427    1.24067
  1   289     -0.36117    1.12924
  1   290     -0.34811    1.06459


Fermi level: -0.33517

No gap

Forces in eV/Ang:
  0 Pd    0.00734   -0.01043   -0.05578
  1 Pd   -0.01384   -0.00226   -0.01024
  2 Pd   -0.00835   -0.03107    0.00517
  3 Pd    0.00842   -0.00788    0.02353
  4 Pd   -0.00202   -0.00622    0.01021
  5 Au    0.03143   -0.01876    0.01488
  6 Pd   -0.00834   -0.01416    0.01926
  7 Pd    0.04280    0.00204   -0.00337
  8 Pd    0.00415    0.02153   -0.01711
  9 Au   -0.04605    0.02221    0.03336
 10 Pd   -0.03113    0.02138   -0.03157
 11 Au    0.02000    0.01612   -0.04893
 12 Pd    0.00943    0.01415    0.03451
 13 Pd   -0.01859    0.00760    0.00924
 14 Pd    0.03909   -0.02701    0.02004
 15 Pd    0.01944   -0.00821   -0.01399
 16 Pd    0.01777   -0.00760   -0.02953
 17 Pd    0.00623    0.00018    0.00173
 18 Au   -0.01136   -0.00641    0.01975
 19 Au   -0.01412    0.00550    0.01659
 20 Pd   -0.00653    0.01410   -0.01044
 21 Pd   -0.00026    0.00994   -0.02332
 22 Pd   -0.00787   -0.01593   -0.04237
 23 Pd    0.02033   -0.01634   -0.01465
 24 Au   -0.01542    0.00971    0.03038
 25 Pd   -0.00722    0.02255    0.03475
 26 Pd    0.00913    0.01980   -0.00061
 27 Pd    0.03723   -0.00240    0.00031
 28 Pd    0.00308    0.00157    0.01409
 29 Au   -0.05506    0.02750   -0.03612
 30 Au    0.00701    0.01187   -0.04832
 31 Pd   -0.00017   -0.01954    0.01459
 32 Pd   -0.00112   -0.01646    0.01880
 33 Pd    0.02573   -0.01001   -0.01412
 34 Pd   -0.00650   -0.01921    0.00419
 35 Pd   -0.03479    0.01872   -0.00718
 36 Pd   -0.00309   -0.00326   -0.05432
 37 Pd   -0.01003   -0.00961    0.02267
 38 Au   -0.01110   -0.00247    0.03147

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.404183    0.011440   10.152974    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117809    2.161403   10.169640    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569747    4.057159   10.848752    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789277    1.842329   10.867869    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260661    3.657524   11.585334    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.466542    1.474237   11.486963    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955210    3.318897   12.525777    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.123458    1.117680   12.562156    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680312    2.946290   13.339674    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.856949    0.753816   13.345009    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393239    2.563376   14.158604    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.615800    0.395620   14.135563    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076650    2.197266   15.024891    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.313286    0.000831   14.997043    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782551    1.843943   15.838780    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577760    4.021820   15.819256    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503215    1.470803   16.617626    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279695    3.657645   16.612440    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.239018    1.130051   17.547098    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.022380    3.335249   17.632033    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.953168    0.702043   18.295302    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.726500    2.902099   18.277623    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557430    0.384222   19.056673    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350222    2.589254   19.061802    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.865256    4.359621    9.981286    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688069    6.582979   10.084818    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364307    6.221431   10.815552    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029577    5.833667   11.609714    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.708511    5.493630   12.526153    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.466737    5.105430   13.323868    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.206724    4.753435   14.146177    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659918    6.576791   15.029142    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.896280    4.387976   15.005788    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386796    6.230197   15.821752    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.109332    5.852873   16.607963    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.815501    5.491111   17.546021    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466381    5.107624   18.241816    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.061984    4.789702   19.007860    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.872965    6.934424   19.098998    ( 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 06:00:38  -112.074959  -3.07
iter:   2 06:01:24  -116.110719  -2.57  -2.56
iter:   3 06:02:10  -111.978326  -2.99  -1.92
iter:   4 06:02:56  -111.896700  -3.87  -2.78
iter:   5 06:03:43  -111.891020c -4.53  -3.29
iter:   6 06:04:29  -111.890508c -5.17  -3.55
iter:   7 06:05:15  -111.890065c -5.31  -3.64
iter:   8 06:06:01  -111.889972c -5.70  -3.81
iter:   9 06:06:48  -111.890131c -6.13  -3.84
iter:  10 06:07:36  -111.889693c -5.99  -3.86
iter:  11 06:08:24  -111.889692c -6.23  -4.14c
iter:  12 06:09:11  -111.889698c -6.78  -4.31c
iter:  13 06:09:58  -111.889697c -7.01  -4.31c
iter:  14 06:10:46  -111.889706c -6.98  -4.46c
iter:  15 06:11:32  -111.889678c -7.38  -4.64c
iter:  16 06:12:20  -111.889697c -7.56c -4.56c

Converged after 16 iterations.

Dipole moment: (-0.281259, -1.431060, 0.134702) |e|*Ang

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

Kinetic:       -196.023771
Potential:      +33.408527
External:        +0.000000
XC:             +54.333531
Entropy (-ST):   -2.073339
Local:           -2.571314
--------------------------
Free energy:   -112.926366
Extrapolated:  -111.889697

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43335    1.45294
  0   288     -0.40312    1.32505
  0   289     -0.37007    1.17036
  0   290     -0.34972    1.07014

  1   287     -0.40243    1.32194
  1   288     -0.38442    1.23906
  1   289     -0.36134    1.12764
  1   290     -0.34734    1.05829


Fermi level: -0.33567

No gap

Forces in eV/Ang:
  0 Pd    0.00431   -0.00485   -0.01957
  1 Pd   -0.01010    0.01147    0.00087
  2 Pd    0.00517   -0.01337   -0.00625
  3 Pd    0.00730   -0.00170    0.01851
  4 Pd    0.00881    0.00923   -0.00247
  5 Au    0.02426   -0.00761   -0.00062
  6 Pd   -0.00508   -0.00760   -0.00351
  7 Pd    0.00274   -0.00634   -0.01451
  8 Pd   -0.00776    0.01087    0.00971
  9 Au   -0.00969    0.02263    0.02871
 10 Pd    0.00930    0.01149   -0.00719
 11 Au    0.01176    0.01623   -0.00846
 12 Pd   -0.01292    0.00472    0.02005
 13 Pd    0.00980    0.01290   -0.00553
 14 Pd    0.01729   -0.00545    0.00787
 15 Pd   -0.00162    0.00312   -0.01800
 16 Pd    0.00636    0.00155   -0.01675
 17 Pd    0.00113    0.01004   -0.00060
 18 Au   -0.01218   -0.01347    0.00902
 19 Au   -0.00139   -0.00751    0.00801
 20 Pd    0.00387   -0.00146   -0.01355
 21 Pd    0.01314    0.00350   -0.01931
 22 Pd   -0.00227   -0.00465   -0.03366
 23 Pd   -0.00565   -0.00279   -0.01543
 24 Au   -0.00949   -0.00014    0.02430
 25 Pd   -0.00930    0.00357    0.02379
 26 Pd    0.00032   -0.00894   -0.00389
 27 Pd    0.02745    0.00181   -0.01618
 28 Pd   -0.01500    0.00250    0.02770
 29 Au   -0.02014    0.00940   -0.00961
 30 Au    0.00216    0.00125    0.00327
 31 Pd   -0.00838   -0.00484    0.02565
 32 Pd    0.00180   -0.01292    0.00475
 33 Pd    0.00414   -0.00243   -0.02182
 34 Pd   -0.01645   -0.01137    0.00791
 35 Pd   -0.00608   -0.00191   -0.00351
 36 Pd    0.00105   -0.00637   -0.03521
 37 Pd   -0.00936   -0.00666    0.01404
 38 Au   -0.00729   -0.00296    0.02409

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.177    26.177   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.914    99.914   1.5% ||
Hamiltonian:                                15.575     0.112   0.0% |
 Atomic:                                     2.422     1.452   0.0% |
  XC Correction:                             0.970     0.970   0.0% |
 Calculate atomic Hamiltonians:              8.130     8.130   0.1% |
 Communicate:                                0.055     0.055   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.066     0.066   0.0% |
 XC 3D grid:                                 4.789     4.789   0.1% |
LCAO initialization:                        60.996     0.398   0.0% |
 LCAO eigensolver:                           4.431     0.002   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.027     0.027   0.0% |
  Distribute overlap matrix:                 0.034     0.034   0.0% |
  Orbital Layouts:                           0.370     0.370   0.0% |
  Potential matrix:                          3.924     3.924   0.1% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                              54.971    54.971   0.8% |
 Set positions (LCAO WFS):                   1.196     0.257   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.627     0.627   0.0% |
  ST tci:                                    0.243     0.243   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.469     0.469   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                6461.167    32.162   0.5% |
 Davidson:                                5549.009  1051.199  15.7% |-----|
  Apply H:                                 608.805   595.060   8.9% |---|
   HMM T:                                   13.745    13.745   0.2% |
  Subspace diag:                           978.534     0.049   0.0% |
   calc_h_matrix:                          752.720   137.553   2.1% ||
    Apply H:                               615.168   600.261   9.0% |---|
     HMM T:                                 14.906    14.906   0.2% |
   diagonalize:                             20.604    20.604   0.3% |
   rotate_psi:                             205.161   205.161   3.1% ||
  calc. matrices:                         2053.463   827.410  12.4% |----|
   Apply H:                               1226.053  1197.899  17.9% |------|
    HMM T:                                  28.154    28.154   0.4% |
  diagonalize:                             511.577   511.577   7.6% |--|
  rotate_psi:                              345.432   345.432   5.2% |-|
 Density:                                  546.630     0.009   0.0% |
  Atomic density matrices:                   1.700     1.700   0.0% |
  Mix:                                     225.733   225.733   3.4% ||
  Multipole moments:                         0.117     0.117   0.0% |
  Pseudo density:                          319.070   319.062   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              312.040     2.155   0.0% |
  Atomic:                                   38.413    18.825   0.3% |
   XC Correction:                           19.588    19.588   0.3% |
  Calculate atomic Hamiltonians:           167.215   167.215   2.5% ||
  Communicate:                               4.109     4.109   0.1% |
  Poisson:                                   1.277     1.277   0.0% |
  XC 3D grid:                               98.872    98.872   1.5% ||
 Orthonormalize:                            21.327     0.004   0.0% |
  calc_s_matrix:                             3.216     3.216   0.0% |
  inverse-cholesky:                          0.371     0.371   0.0% |
  projections:                              12.353    12.353   0.2% |
  rotate_psi_s:                              5.383     5.383   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.558    33.558   0.5% |
-------------------------------------------------------------------
Total:                                              6697.900 100.0%

Memory usage: 953.40 MiB
Date: Mon Mar 27 06:12:38 2023
