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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 05:00:49 2023
Arch:   x86_64
Pid:    83769
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 ...

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

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

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: 175.55 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     Au      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Au             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Au                   
             Pd     Pd             Pd          
              Pd      Pd    PAu                
        Pd             Au             Pd       
                APd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     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 Au     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 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Pd     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 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 05:02:47  -145.577525
iter:   2 05:03:26  -135.593592  -1.28  -1.20
iter:   3 05:04:04  -131.514451  -1.58  -1.27
iter:   4 05:04:42  -167.346923  -0.74  -1.30
iter:   5 05:05:19  -125.494878  -0.90  -1.25
iter:   6 05:05:57  -117.149009  -1.75  -1.68
iter:   7 05:06:36  -114.022197  -2.12  -1.77
iter:   8 05:07:14  -112.873900  -1.85  -1.85
iter:   9 05:07:53  -113.703027  -2.53  -1.98
iter:  10 05:08:31  -112.956540  -2.68  -1.95
iter:  11 05:09:10  -112.345941  -2.95  -2.07
iter:  12 05:09:48  -112.330238  -2.86  -2.14
iter:  13 05:10:25  -112.181320c -2.86  -2.30
iter:  14 05:11:04  -111.969660  -3.25  -2.36
iter:  15 05:11:41  -111.924263c -3.62  -2.63
iter:  16 05:12:20  -111.926338c -4.17  -2.82
iter:  17 05:12:58  -111.914351c -4.18  -2.85
iter:  18 05:13:36  -111.909606c -4.35  -2.97
iter:  19 05:14:14  -111.906321c -4.65  -3.11
iter:  20 05:14:52  -111.906031c -4.72  -3.30
iter:  21 05:15:30  -111.906326c -5.25  -3.45
iter:  22 05:16:08  -111.906200c -5.85  -3.51
iter:  23 05:16:46  -111.906547c -5.86  -3.54
iter:  24 05:17:25  -111.906058c -5.87  -3.52
iter:  25 05:18:01  -111.905829c -5.96  -3.63
iter:  26 05:18:38  -111.905717c -6.36  -3.68
iter:  27 05:19:16  -111.905532c -6.01  -3.72
iter:  28 05:19:53  -111.905773c -6.59  -3.82
iter:  29 05:20:29  -111.905575c -6.29  -3.80
iter:  30 05:21:06  -111.905727c -6.39  -3.87
iter:  31 05:21:45  -111.905837c -6.36  -3.97
iter:  32 05:22:23  -111.905862c -7.05  -4.12c
iter:  33 05:22:59  -111.905861c -6.70  -4.16c
iter:  34 05:23:37  -111.905779c -6.95  -4.27c
iter:  35 05:24:16  -111.905808c -7.41c -4.30c

Converged after 35 iterations.

Dipole moment: (0.341528, -0.688117, 0.066339) |e|*Ang

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

Kinetic:       -187.661948
Potential:      +25.363005
External:        +0.000000
XC:             +53.990365
Entropy (-ST):   -2.087134
Local:           -2.553662
--------------------------
Free energy:   -112.949375
Extrapolated:  -111.905808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46022    1.50245
  0   288     -0.44455    1.44159
  0   289     -0.40226    1.25688
  0   290     -0.39468    1.22115

  1   287     -0.43755    1.41300
  1   288     -0.42244    1.34846
  1   289     -0.37867    1.14382
  1   290     -0.33110    0.90724


Fermi level: -0.34970

No gap

Forces in eV/Ang:
  0 Au    0.08118   -0.02425    0.12248
  1 Pd    0.19373   -0.08254    0.18373
  2 Au   -0.04566   -0.02078   -0.46782
  3 Pd   -0.02631   -0.10344    0.04050
  4 Au   -0.08960    0.04003   -0.60122
  5 Pd   -0.19752   -0.19748   -0.11710
  6 Au    0.19150    0.07874   -0.21162
  7 Pd   -0.10015   -0.23690   -0.00477
  8 Pd    0.10100   -0.13311    0.24176
  9 Pd    0.21557   -0.22727    0.02058
 10 Pd   -0.19044   -0.00083    0.05656
 11 Pd   -0.03817   -0.04691   -0.11181
 12 Au    0.01221   -0.02935    0.00173
 13 Pd   -0.06804   -0.29130   -0.25005
 14 Pd    0.01074    0.02350    0.01750
 15 Pd   -0.11897    0.18960   -0.12964
 16 Au   -0.36125   -0.05562   -0.34861
 17 Pd    0.07985    0.44113   -0.06449
 18 Au    0.60323   -0.00936    0.39080
 19 Pd    0.24463    0.17505    0.28730
 20 Pd    0.25147   -0.05587    0.00189
 21 Pd   -0.28546    0.03574   -0.06200
 22 Pd   -0.31617   -0.13963    0.02587
 23 Au   -0.02781    0.48923    0.56951
 24 Pd    0.00084   -0.00978    0.10890
 25 Pd    0.09009    0.04505    0.10647
 26 Pd   -0.03845    0.29034    0.02046
 27 Pd   -0.15715    0.13731   -0.17184
 28 Pd   -0.03760    0.20036    0.18601
 29 Pd   -0.00583    0.16319    0.30401
 30 Pd   -0.07295    0.37171    0.22721
 31 Pd    0.15535   -0.25076   -0.12285
 32 Pd    0.16010    0.20225    0.06303
 33 Pd   -0.16355   -0.14633   -0.04662
 34 Pd   -0.05342   -0.45114   -0.02666
 35 Pd    0.21290   -0.22810    0.21511
 36 Pd   -0.03683    0.10179   -0.17626
 37 Pd   -0.06298    0.03188   -0.35500
 38 Au   -0.11671   -0.27649    0.07153

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.287767   -0.002425   10.081262    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093854    2.189958   10.087387    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.582834    4.027978   10.841458    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789936    1.821499   10.892289    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270688    3.667690   11.647343    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465065    1.445726   11.695754    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.991047    3.305192   12.505527    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167050    1.075416   12.526213    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700084    2.917638   13.370091    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916708    0.710011   13.347973    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363188    2.564498   14.170796    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583583    0.361677   14.153960    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075702    2.195277   14.984539    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272845   -0.029130   14.959360    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793642    1.834193   15.805341    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575503    4.049015   15.790626    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.448691    1.459913   16.587955    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287634    3.707799   16.616367    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.237388    1.098170   17.481121    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996360    3.314823   17.470771    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920298    0.727150   18.261455    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661438    2.934523   18.255066    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555783    0.352405   19.083079    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.379452    2.613504   19.137442    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869398    4.395446   10.079904    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673156    6.599141   10.079661    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378387    6.257301   10.890286    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.058767    5.875630   11.690280    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762970    5.515566   12.545290    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484233    5.145481   13.376315    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169770    4.799964   14.187861    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.679682    6.569560   14.972080    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885324    4.416649   14.990668    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365878    6.213634   15.798929    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.069140    5.816784   16.620150    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788021    5.472720   17.463553    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481133    5.139341   18.243640    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.170767    4.765981   19.044992    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.960227    6.933356   19.087645    ( 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 05:25:19  -114.941854  -1.46
iter:   2 05:26:05  -119.169970  -1.94  -2.00
iter:   3 05:26:51  -113.056854  -2.30  -1.80
iter:   4 05:27:33  -112.381910  -2.80  -2.23
iter:   5 05:28:17  -112.217765  -2.98  -2.46
iter:   6 05:28:53  -112.165454c -3.17  -2.64
iter:   7 05:29:29  -112.161679c -3.57  -2.79
iter:   8 05:30:06  -112.160335c -4.20  -2.85
iter:   9 05:30:43  -112.146105c -4.57  -2.88
iter:  10 05:31:19  -112.147528c -4.46  -3.02
iter:  11 05:31:57  -112.141634c -4.62  -3.07
iter:  12 05:32:32  -112.141852c -4.93  -3.22
iter:  13 05:33:08  -112.141527c -5.07  -3.35
iter:  14 05:33:44  -112.142420c -5.23  -3.53
iter:  15 05:34:20  -112.141652c -5.43  -3.54
iter:  16 05:34:57  -112.140941c -5.63  -3.57
iter:  17 05:35:35  -112.140632c -5.74  -3.82
iter:  18 05:36:13  -112.140600c -6.28  -3.93
iter:  19 05:36:51  -112.140427c -6.45  -3.95
iter:  20 05:37:27  -112.140404c -6.55  -4.06c
iter:  21 05:38:03  -112.140371c -6.64  -4.15c
iter:  22 05:38:40  -112.140452c -6.90  -4.08c
iter:  23 05:39:17  -112.140469c -6.91  -4.25c
iter:  24 05:39:54  -112.140516c -6.94  -4.41c
iter:  25 05:40:31  -112.140500c -7.33  -4.55c
iter:  26 05:41:09  -112.140495c -7.55c -4.56c

Converged after 26 iterations.

Dipole moment: (0.774793, 1.198019, -0.158922) |e|*Ang

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

Kinetic:       -193.973894
Potential:      +30.638674
External:        +0.000000
XC:             +54.831324
Entropy (-ST):   -2.093788
Local:           -2.589704
--------------------------
Free energy:   -113.187389
Extrapolated:  -112.140495

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46634    1.49456
  0   288     -0.45641    1.45614
  0   289     -0.41280    1.26770
  0   290     -0.40336    1.22336

  1   287     -0.44148    1.39507
  1   288     -0.42844    1.33867
  1   289     -0.38357    1.12751
  1   290     -0.34664    0.94363


Fermi level: -0.35792

No gap

Forces in eV/Ang:
  0 Au    0.08119   -0.01575   -0.00645
  1 Pd    0.12426   -0.10146    0.07412
  2 Au   -0.02732   -0.00545   -0.12883
  3 Pd    0.04526   -0.01172    0.00227
  4 Au   -0.07373    0.00682   -0.19857
  5 Pd   -0.07992    0.04092   -0.11072
  6 Au   -0.07294    0.04800    0.14459
  7 Pd   -0.03569    0.10251    0.05598
  8 Pd    0.04540    0.01945   -0.02744
  9 Pd    0.00388    0.02181    0.04471
 10 Pd    0.08497    0.06490   -0.10392
 11 Pd   -0.01653   -0.03764   -0.08958
 12 Au   -0.03447    0.02731   -0.02292
 13 Pd    0.00047    0.04970    0.10716
 14 Pd   -0.15110    0.02082   -0.01740
 15 Pd   -0.02749   -0.01922    0.02440
 16 Au    0.24018   -0.00910    0.21261
 17 Pd   -0.06436   -0.20052    0.02600
 18 Au   -0.05305    0.06543    0.18277
 19 Pd    0.10654    0.02612    0.14460
 20 Pd    0.16877   -0.02848    0.01040
 21 Pd    0.01626   -0.03183    0.02758
 22 Pd   -0.00093    0.06970   -0.06392
 23 Au   -0.10143    0.02026    0.08050
 24 Pd    0.02995    0.03605    0.03179
 25 Pd    0.04621   -0.01746    0.04958
 26 Pd   -0.06381    0.02716   -0.02124
 27 Pd   -0.15132   -0.07501   -0.09584
 28 Pd    0.07475   -0.03905   -0.00045
 29 Pd    0.05124   -0.12265   -0.13011
 30 Pd   -0.00826   -0.05122   -0.15475
 31 Pd   -0.03188    0.06053    0.02315
 32 Pd   -0.00978   -0.02092    0.00680
 33 Pd   -0.05066    0.04417   -0.00133
 34 Pd    0.14849    0.14581   -0.02207
 35 Pd    0.08993   -0.02280    0.17578
 36 Pd   -0.07960   -0.00548   -0.04226
 37 Pd   -0.04900    0.01927   -0.11154
 38 Au   -0.17154   -0.09913   -0.08386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.297375   -0.004435   10.082706    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109749    2.178275   10.098035    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579287    4.027070   10.820406    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794067    1.818541   10.893213    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261691    3.669065   11.616948    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453593    1.446487   11.682542    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.986944    3.311399   12.516538    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161723    1.081735   12.531797    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706409    2.917328   13.371453    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920793    0.708326   13.352850    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368527    2.571052   14.161245    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581256    0.357064   14.142978    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072423    2.197538   14.982249    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271728   -0.029088   14.965925    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778531    1.836703   15.803880    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570683    4.050317   15.790876    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.466814    1.458039   16.603504    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282487    3.695058   16.617894    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.242348    1.104631   17.506313    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011333    3.320464   17.490327    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.941687    0.723311   18.262540    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.658195    2.931914   18.256797    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550275    0.357069   19.077052    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.368709    2.623932   19.155343    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872444    4.398927   10.084987    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679376    6.598145   10.086502    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371270    6.265022   10.888486    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040759    5.870390   11.677636    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769892    5.515044   12.548430    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489319    5.135861   13.368352    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.167685    4.801146   14.176089    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.679115    6.571393   14.972320    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887075    4.417996   14.992436    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.357950    6.215599   15.797996    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083255    5.823818   16.617459    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.800769    5.466507   17.485028    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472445    5.140529   18.236344    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.164729    4.768477   19.027623    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.940866    6.918587   19.080382    ( 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 05:42:03  -112.714577  -2.30
iter:   2 05:42:39  -112.574578  -2.56  -2.33
iter:   3 05:43:17  -112.293383  -3.28  -2.47
iter:   4 05:43:52  -112.280696  -3.77  -2.69
iter:   5 05:44:29  -112.210270c -4.28  -2.72
iter:   6 05:45:05  -112.205813c -4.48  -3.12
iter:   7 05:45:41  -112.203729c -4.65  -3.25
iter:   8 05:46:19  -112.203223c -5.02  -3.40
iter:   9 05:46:54  -112.203026c -5.33  -3.52
iter:  10 05:47:29  -112.203452c -5.41  -3.68
iter:  11 05:48:06  -112.203545c -5.59  -3.62
iter:  12 05:48:43  -112.203101c -6.06  -3.78
iter:  13 05:49:20  -112.203071c -6.33  -3.94
iter:  14 05:49:56  -112.202926c -6.13  -4.01c
iter:  15 05:50:33  -112.202757c -6.27  -4.17c
iter:  16 05:51:10  -112.202699c -6.77  -4.33c
iter:  17 05:51:46  -112.202804c -7.11  -4.39c
iter:  18 05:52:22  -112.202683c -7.14  -4.27c
iter:  19 05:52:58  -112.202715c -7.13  -4.48c
iter:  20 05:53:35  -112.202712c -7.67c -4.64c

Converged after 20 iterations.

Dipole moment: (0.959881, 1.967909, -0.249815) |e|*Ang

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

Kinetic:       -195.906066
Potential:      +32.213695
External:        +0.000000
XC:             +55.101750
Entropy (-ST):   -2.086737
Local:           -2.568722
--------------------------
Free energy:   -113.246080
Extrapolated:  -112.202712

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47186    1.49874
  0   288     -0.46146    1.45870
  0   289     -0.41736    1.26842
  0   290     -0.40409    1.20580

  1   287     -0.44297    1.38268
  1   288     -0.43042    1.32786
  1   289     -0.38684    1.12194
  1   290     -0.35100    0.94340


Fermi level: -0.36233

No gap

Forces in eV/Ang:
  0 Au    0.06587   -0.00004    0.01062
  1 Pd    0.09870   -0.05721    0.06234
  2 Au   -0.01665   -0.01329   -0.08074
  3 Pd    0.00357    0.03776    0.02263
  4 Au   -0.02851   -0.03938   -0.15577
  5 Pd    0.00172    0.03373   -0.08560
  6 Au   -0.03794    0.02681    0.05525
  7 Pd   -0.04809    0.03884    0.02533
  8 Pd    0.00951    0.01936   -0.04451
  9 Pd   -0.03961    0.05155    0.03084
 10 Pd    0.02363   -0.00094   -0.05093
 11 Pd    0.03031    0.04673    0.04967
 12 Au   -0.04404    0.01619    0.09489
 13 Pd    0.00200    0.05213    0.04119
 14 Pd    0.02883    0.00606    0.00321
 15 Pd    0.00164   -0.07760    0.00688
 16 Au    0.06011    0.01196    0.03395
 17 Pd    0.01069   -0.08580   -0.01180
 18 Au    0.05830    0.06825    0.11023
 19 Pd    0.00239   -0.00104    0.05693
 20 Pd    0.01572   -0.00013    0.00136
 21 Pd    0.06912   -0.03436    0.02119
 22 Pd    0.02706    0.03570   -0.02720
 23 Au   -0.08108    0.00004    0.06336
 24 Pd   -0.00327    0.00588    0.04747
 25 Pd    0.01233   -0.00647    0.04022
 26 Pd   -0.05544   -0.02534   -0.05155
 27 Pd   -0.03585   -0.02674   -0.05674
 28 Pd    0.01051   -0.02485   -0.01754
 29 Pd    0.01330   -0.07504   -0.10893
 30 Pd   -0.01401   -0.03396   -0.06165
 31 Pd   -0.06340    0.05688    0.06325
 32 Pd   -0.01851   -0.01440    0.03820
 33 Pd    0.06546    0.01524   -0.06404
 34 Pd    0.04980    0.02492   -0.08248
 35 Pd    0.02896    0.05420    0.08996
 36 Pd   -0.00584   -0.02535    0.00015
 37 Pd   -0.08713   -0.01803   -0.06703
 38 Au   -0.11829   -0.04072   -0.01784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.314626   -0.005784   10.086732    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.137240    2.161397   10.116448    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.574042    4.024078   10.790018    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796531    1.822205   10.898042    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251039    3.663541   11.567264    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445519    1.450296   11.659606    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.980589    3.320168   12.529233    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149529    1.088865   12.538994    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712553    2.918887   13.367444    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918737    0.713540   13.360919    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373100    2.574322   14.148212    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584756    0.362063   14.144365    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.063329    2.201140   14.997265    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270673   -0.023629   14.973429    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775650    1.839333   15.803869    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567019    4.040007   15.790641    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.482293    1.458436   16.613317    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282558    3.678969   16.615915    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.262071    1.119561   17.542993    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.022506    3.325328   17.513721    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.958584    0.720611   18.263364    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664900    2.925104   18.260585    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548246    0.363951   19.069553    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.348900    2.635225   19.182320    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873495    4.401641   10.097052    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685816    6.597054   10.098223    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357614    6.268199   10.878987    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023323    5.864708   11.659274    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774872    5.512908   12.549294    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494188    5.119943   13.349192    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.163332    4.800386   14.162088    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669842    6.579083   14.981782    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886737    4.418648   15.000632    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.363019    6.217492   15.786021    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098529    5.826401   16.601652    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814933    5.469787   17.514211    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466451    5.138036   18.230446    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.145939    4.767089   19.002848    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.909128    6.900600   19.074376    ( 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 05:54:29  -113.044630  -2.09
iter:   2 05:55:05  -113.406575  -2.30  -2.23
iter:   3 05:55:42  -113.090704  -2.76  -2.27
iter:   4 05:56:19  -112.298618  -3.33  -2.24
iter:   5 05:56:54  -112.261844  -4.10  -2.84
iter:   6 05:57:29  -112.257192c -4.29  -3.03
iter:   7 05:58:06  -112.254327c -4.38  -3.09
iter:   8 05:58:40  -112.251792c -4.67  -3.24
iter:   9 05:59:16  -112.251469c -5.08  -3.36
iter:  10 05:59:51  -112.252851c -5.10  -3.47
iter:  11 06:00:28  -112.250665c -5.29  -3.39
iter:  12 06:01:05  -112.250550c -5.73  -3.71
iter:  13 06:01:41  -112.250415c -5.77  -3.80
iter:  14 06:02:17  -112.250378c -6.20  -3.98
iter:  15 06:02:54  -112.250207c -6.12  -4.06c
iter:  16 06:03:31  -112.250201c -6.52  -4.14c
iter:  17 06:04:08  -112.250122c -6.74  -4.18c
iter:  18 06:04:44  -112.250122c -6.94  -4.16c
iter:  19 06:05:22  -112.250145c -6.97  -4.33c
iter:  20 06:05:56  -112.250174c -7.21  -4.44c
iter:  21 06:06:29  -112.250194c -7.30  -4.55c
iter:  22 06:07:02  -112.250179c -7.34  -4.66c
iter:  23 06:07:35  -112.250203c -7.64c -4.70c

Converged after 23 iterations.

Dipole moment: (1.375663, 2.677015, -0.334358) |e|*Ang

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

Kinetic:       -197.499441
Potential:      +33.469940
External:        +0.000000
XC:             +55.374045
Entropy (-ST):   -2.074890
Local:           -2.557301
--------------------------
Free energy:   -113.287648
Extrapolated:  -112.250203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.48043    1.50134
  0   288     -0.46759    1.45173
  0   289     -0.42592    1.27157
  0   290     -0.40791    1.18627

  1   287     -0.44906    1.37500
  1   288     -0.43340    1.30582
  1   289     -0.39292    1.11305
  1   290     -0.35746    0.93635


Fermi level: -0.37021

No gap

Forces in eV/Ang:
  0 Au    0.03615    0.01044   -0.00797
  1 Pd    0.03587   -0.00157    0.00483
  2 Au    0.00113   -0.01766   -0.03319
  3 Pd    0.00383    0.04230    0.03471
  4 Au    0.03247   -0.04087   -0.06513
  5 Pd    0.03191   -0.01027   -0.02290
  6 Au   -0.04346   -0.00708    0.04254
  7 Pd   -0.01437   -0.00059    0.03319
  8 Pd   -0.02761    0.02147   -0.04644
  9 Pd   -0.04589    0.03263    0.04742
 10 Pd   -0.01078   -0.01327   -0.02612
 11 Pd    0.01471    0.03398   -0.00686
 12 Au    0.02023    0.00508    0.06036
 13 Pd    0.01509    0.00876   -0.02742
 14 Pd    0.06263   -0.00518    0.01198
 15 Pd    0.03250    0.01161   -0.02846
 16 Au    0.01425    0.01802   -0.02537
 17 Pd   -0.00107    0.03295   -0.01548
 18 Au   -0.01332    0.03028    0.08800
 19 Pd    0.00215    0.02731   -0.00517
 20 Pd   -0.02786    0.00335    0.00630
 21 Pd    0.04121    0.00846    0.01684
 22 Pd    0.02436   -0.02156   -0.00636
 23 Au   -0.02039   -0.04714    0.02258
 24 Pd   -0.02327   -0.01964    0.01473
 25 Pd   -0.01403   -0.00880    0.02312
 26 Pd    0.00202   -0.02936   -0.00552
 27 Pd    0.00227    0.02265    0.02355
 28 Pd   -0.02381    0.00949    0.02440
 29 Pd   -0.03032    0.03417   -0.04508
 30 Pd   -0.01032   -0.02396   -0.04536
 31 Pd    0.00639   -0.03364    0.03421
 32 Pd    0.01167   -0.01382    0.03000
 33 Pd    0.03716   -0.04937   -0.05401
 34 Pd   -0.01148   -0.02594   -0.04323
 35 Pd   -0.04365    0.04631   -0.00340
 36 Pd    0.05539   -0.00807   -0.01307
 37 Pd   -0.08390   -0.04091   -0.00480
 38 Au   -0.03846    0.02123    0.02655

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.325219   -0.005160   10.086948    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.151444    2.154946   10.123491    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.572257    4.020917   10.774314    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798434    1.827853   10.903840    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250961    3.657304   11.541093    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445376    1.449883   11.648697    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.972746    3.322538   12.539810    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143784    1.091600   12.546081    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711703    2.921902   13.360905    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913265    0.718489   13.369914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373754    2.574701   14.139934    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586941    0.366603   14.141425    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.063252    2.203064   15.007972    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272136   -0.021393   14.972806    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779981    1.839782   15.805124    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569365    4.039578   15.786885    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491242    1.460449   16.615319    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281388    3.677186   16.613756    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.266031    1.128174   17.568059    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.028525    3.331222   17.522489    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.963326    0.719614   18.264595    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670945    2.924155   18.263953    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549667    0.363599   19.065803    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.339572    2.634012   19.195268    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871344    4.400418   10.102766    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686771    6.595477   10.105321    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353325    6.266837   10.875787    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015887    5.865347   11.655518    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.774323    5.513644   12.553400    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492396    5.118893   13.337526    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160552    4.797511   14.150700    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668558    6.576697   14.988332    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.888616    4.417366   15.006756    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367242    6.211844   15.776119    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103377    5.824886   16.591937    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.815180    5.475132   17.524868    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470476    5.136727   18.225824    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129555    4.762000   18.992908    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.892947    6.896135   19.074996    ( 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 06:08:29  -112.438362  -2.69
iter:   2 06:09:05  -114.057443  -2.74  -2.58
iter:   3 06:09:40  -112.369756  -3.08  -2.11
iter:   4 06:10:16  -112.272733  -3.87  -2.73
iter:   5 06:10:51  -112.268786c -4.39  -3.24
iter:   6 06:11:27  -112.266656c -4.88  -3.30
iter:   7 06:12:02  -112.265905c -4.86  -3.47
iter:   8 06:12:36  -112.265241c -5.45  -3.56
iter:   9 06:13:12  -112.265561c -5.51  -3.74
iter:  10 06:13:49  -112.265305c -5.84  -3.79
iter:  11 06:14:24  -112.265106c -6.13  -3.82
iter:  12 06:14:59  -112.265033c -6.41  -4.05c
iter:  13 06:15:34  -112.264932c -6.35  -4.16c
iter:  14 06:16:10  -112.264913c -6.80  -4.39c
iter:  15 06:16:44  -112.264874c -7.02  -4.46c
iter:  16 06:17:19  -112.264906c -7.24  -4.48c
iter:  17 06:17:53  -112.264885c -7.49c -4.53c

Converged after 17 iterations.

Dipole moment: (1.444138, 2.777886, -0.345278) |e|*Ang

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

Kinetic:       -197.919007
Potential:      +33.766457
External:        +0.000000
XC:             +55.471621
Entropy (-ST):   -2.069695
Local:           -2.549107
--------------------------
Free energy:   -113.299732
Extrapolated:  -112.264885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.48430    1.50351
  0   288     -0.47042    1.44991
  0   289     -0.42941    1.27248
  0   290     -0.41011    1.18101

  1   287     -0.45120    1.37007
  1   288     -0.43392    1.29323
  1   289     -0.39546    1.10936
  1   290     -0.35979    0.93156


Fermi level: -0.37350

No gap

Forces in eV/Ang:
  0 Au    0.01741    0.01186    0.00199
  1 Pd    0.00544    0.00808   -0.01509
  2 Au    0.01648   -0.00679   -0.00670
  3 Pd   -0.00713   -0.00019    0.04288
  4 Au    0.02352   -0.02050   -0.02719
  5 Pd    0.02872   -0.02518   -0.00907
  6 Au   -0.01018   -0.01006   -0.00468
  7 Pd    0.01191   -0.01779   -0.00388
  8 Pd   -0.02496    0.00953   -0.02294
  9 Pd   -0.01639    0.01293    0.00787
 10 Pd   -0.01680    0.00278   -0.00577
 11 Pd   -0.00078    0.02929   -0.01259
 12 Au    0.01252   -0.01432    0.07815
 13 Pd    0.01114   -0.00272   -0.00703
 14 Pd    0.06338   -0.00726    0.02351
 15 Pd    0.02052    0.00422   -0.01834
 16 Au   -0.01519    0.00540   -0.04076
 17 Pd    0.01089    0.02612   -0.02872
 18 Au   -0.00733    0.03031    0.01781
 19 Pd   -0.00676    0.00678   -0.02009
 20 Pd   -0.02183    0.00774   -0.01230
 21 Pd    0.01479    0.02297   -0.01103
 22 Pd   -0.00198   -0.02917   -0.02261
 23 Au   -0.00971   -0.04159    0.00509
 24 Pd   -0.03383   -0.01201    0.01946
 25 Pd   -0.01017    0.00347    0.02393
 26 Pd    0.00862   -0.00200    0.00670
 27 Pd    0.03504    0.02267    0.01644
 28 Pd   -0.03659   -0.00132    0.00328
 29 Pd   -0.01571    0.03623   -0.03432
 30 Pd   -0.01239   -0.00549   -0.01136
 31 Pd    0.00273   -0.00081    0.03702
 32 Pd    0.00959   -0.01677    0.00897
 33 Pd    0.03015   -0.00417   -0.02730
 34 Pd   -0.03603   -0.01967   -0.00543
 35 Pd   -0.02414    0.02094   -0.02402
 36 Pd    0.01199   -0.00186   -0.02153
 37 Pd   -0.02120   -0.02294    0.02162
 38 Au   -0.01931   -0.00070    0.04325

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.332486   -0.003466   10.087276    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.158853    2.152468   10.124808    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.573636    4.018789   10.766062    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798662    1.829517   10.912046    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253243    3.652349   11.525303    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448282    1.446617   11.642087    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.967690    3.322597   12.544635    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143026    1.091308   12.548676    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708494    2.924517   13.355091    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909190    0.722257   13.374699    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372677    2.576148   14.134870    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587325    0.371837   14.137350    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064527    2.202011   15.022600    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274217   -0.020424   14.973023    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788494    1.839187   15.808713    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572681    4.039795   15.783278    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495298    1.461755   16.612962    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281711    3.677664   16.609208    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.265823    1.136397   17.581778    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031149    3.334598   17.524688    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.964235    0.719980   18.263368    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675256    2.926710   18.263850    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549726    0.360208   19.060367    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.333566    2.628070   19.201719    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866147    4.398781   10.108012    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686314    6.595224   10.111919    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.352193    6.266582   10.875367    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.016270    5.867821   11.655187    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769885    5.513208   12.555292    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490258    5.122073   13.326887    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.157677    4.795166   14.143139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668094    6.576586   14.996195    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.890543    4.414287   15.010236    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372278    6.209945   15.768793    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101876    5.823427   16.587546    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.813145    5.479563   17.527561    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472402    5.135968   18.220500    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120267    4.757260   18.990974    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.882221    6.893005   19.080303    ( 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 06:18:47  -112.293114  -3.00
iter:   2 06:19:23  -112.321749  -3.69  -3.01
iter:   3 06:19:58  -112.314947c -4.06  -2.91
iter:   4 06:20:34  -112.273235c -4.57  -2.86
iter:   5 06:21:09  -112.272772c -5.10  -3.49
iter:   6 06:21:43  -112.272350c -5.23  -3.56
iter:   7 06:22:18  -112.272164c -5.36  -3.73
iter:   8 06:22:54  -112.272153c -5.79  -3.94
iter:   9 06:23:29  -112.272129c -5.96  -4.02c
iter:  10 06:24:05  -112.272150c -6.20  -4.17c
iter:  11 06:24:39  -112.272107c -6.47  -4.27c
iter:  12 06:25:09  -112.272133c -6.74  -4.18c
iter:  13 06:25:42  -112.272040c -6.82  -4.34c
iter:  14 06:26:16  -112.272023c -7.11  -4.62c
iter:  15 06:26:48  -112.272026c -7.40  -4.69c
iter:  16 06:27:23  -112.272036c -7.65c -4.75c

Converged after 16 iterations.

Dipole moment: (1.623579, 2.886734, -0.357972) |e|*Ang

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

Kinetic:       -198.097098
Potential:      +33.910618
External:        +0.000000
XC:             +55.501083
Entropy (-ST):   -2.067446
Local:           -2.552916
--------------------------
Free energy:   -113.305759
Extrapolated:  -112.272036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.48607    1.50460
  0   288     -0.47234    1.45168
  0   289     -0.43063    1.27129
  0   290     -0.41116    1.17896

  1   287     -0.45262    1.36985
  1   288     -0.43421    1.28782
  1   289     -0.39637    1.10658
  1   290     -0.36037    0.92712


Fermi level: -0.37498

No gap

Forces in eV/Ang:
  0 Au    0.00542    0.00039   -0.00746
  1 Pd   -0.00058    0.00555   -0.02202
  2 Au    0.00369   -0.00219    0.00525
  3 Pd   -0.00187   -0.00622    0.02105
  4 Au    0.01165    0.00596    0.00000
  5 Pd    0.01375   -0.00351   -0.00071
  6 Au   -0.01369   -0.01718    0.00350
  7 Pd    0.01785    0.00249    0.01349
  8 Pd    0.00217    0.01126    0.00300
  9 Pd   -0.00932   -0.00296    0.02439
 10 Pd   -0.00197    0.00853   -0.01191
 11 Pd    0.00288    0.01066   -0.01074
 12 Au    0.01255   -0.01480    0.01057
 13 Pd   -0.00187   -0.01018    0.00940
 14 Pd    0.02599   -0.00367    0.00370
 15 Pd    0.00867    0.01256   -0.02865
 16 Au   -0.00821   -0.00045   -0.03452
 17 Pd   -0.00239    0.02417   -0.00618
 18 Au   -0.01282   -0.00186    0.01537
 19 Pd    0.00319    0.00699   -0.00310
 20 Pd   -0.00798    0.01058   -0.00735
 21 Pd   -0.00413    0.01703   -0.01119
 22 Pd   -0.02063   -0.01991   -0.01975
 23 Au   -0.00160   -0.01200   -0.00540
 24 Pd   -0.00813   -0.00544    0.01054
 25 Pd   -0.00149   -0.00703    0.01876
 26 Pd    0.01354   -0.00488    0.00733
 27 Pd    0.01571    0.00685    0.01421
 28 Pd   -0.00829   -0.00172    0.01323
 29 Pd   -0.01029    0.01978   -0.00692
 30 Pd   -0.00495    0.00739   -0.00313
 31 Pd    0.00391   -0.00242    0.00929
 32 Pd    0.00100   -0.00118    0.00162
 33 Pd    0.00402    0.00728   -0.02429
 34 Pd   -0.01324   -0.00905    0.01253
 35 Pd   -0.01648    0.01267   -0.02268
 36 Pd   -0.00577   -0.00440   -0.01693
 37 Pd    0.00286   -0.02332    0.02192
 38 Au    0.00131   -0.01702    0.03050

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.526    16.526   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     75.117    75.117   1.4% ||
Hamiltonian:                                12.452     0.058   0.0% |
 Atomic:                                     1.839     0.919   0.0% |
  XC Correction:                             0.920     0.920   0.0% |
 Calculate atomic Hamiltonians:              5.908     5.908   0.1% |
 Communicate:                                0.142     0.142   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 4.458     4.458   0.1% |
LCAO initialization:                        67.879     0.460   0.0% |
 LCAO eigensolver:                           5.965     0.002   0.0% |
  Calculate projections:                     0.057     0.057   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           0.412     0.412   0.0% |
  Potential matrix:                          5.413     5.413   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              60.123    60.123   1.2% |
 Set positions (LCAO WFS):                   1.330     0.244   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.707     0.707   0.0% |
  ST tci:                                    0.287     0.287   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.593     0.593   0.0% |
Redistribute:                                0.188     0.188   0.0% |
SCF-cycle:                                5003.427   283.776   5.5% |-|
 Davidson:                                4026.844   774.543  14.9% |-----|
  Apply H:                                 431.070   421.515   8.1% |--|
   HMM T:                                    9.556     9.556   0.2% |
  Subspace diag:                           703.908     0.030   0.0% |
   calc_h_matrix:                          528.188   113.684   2.2% ||
    Apply H:                               414.504   404.687   7.8% |--|
     HMM T:                                  9.817     9.817   0.2% |
   diagonalize:                             16.263    16.263   0.3% |
   rotate_psi:                             159.427   159.427   3.1% ||
  calc. matrices:                         1523.092   695.183  13.4% |----|
   Apply H:                                827.908   808.866  15.5% |-----|
    HMM T:                                  19.043    19.043   0.4% |
  diagonalize:                             291.292   291.292   5.6% |-|
  rotate_psi:                              302.939   302.939   5.8% |-|
 Density:                                  423.115     0.006   0.0% |
  Atomic density matrices:                   2.163     2.163   0.0% |
  Mix:                                     175.550   175.550   3.4% ||
  Multipole moments:                         0.088     0.088   0.0% |
  Pseudo density:                          245.307   245.301   4.7% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              254.790     1.576   0.0% |
  Atomic:                                   31.326    13.672   0.3% |
   XC Correction:                           17.655    17.655   0.3% |
  Calculate atomic Hamiltonians:           132.037   132.037   2.5% ||
  Communicate:                               2.579     2.579   0.0% |
  Poisson:                                   0.916     0.916   0.0% |
  XC 3D grid:                               86.356    86.356   1.7% ||
 Orthonormalize:                            14.902     0.002   0.0% |
  calc_s_matrix:                             2.576     2.576   0.0% |
  inverse-cholesky:                          0.304     0.304   0.0% |
  projections:                               8.358     8.358   0.2% |
  rotate_psi_s:                              3.662     3.662   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.235    30.235   0.6% |
-------------------------------------------------------------------
Total:                                              5206.419 100.0%

Memory usage: 917.30 MiB
Date: Mon Mar 27 06:27:35 2023
