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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 07:31:41 2023
Arch:   x86_64
Pid:    92574
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.29 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Au             Pd             Pd       
                PAu             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Au          
              Pd      Au    PPd                
        Pd             Pd             Au       
                PPd    Au       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 Pd     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 Au     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 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 Au    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 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:33:17  -145.699981
iter:   2 07:33:49  -137.696424  -1.27  -1.20
iter:   3 07:34:21  -137.093762  -1.63  -1.26
iter:   4 07:34:52  -152.046940  -1.11  -1.26
iter:   5 07:35:24  -132.920035  -0.71  -1.24
iter:   6 07:35:56  -124.874014  -1.25  -1.54
iter:   7 07:36:28  -115.534529  -1.62  -1.76
iter:   8 07:36:59  -113.934722  -2.24  -1.81
iter:   9 07:37:31  -113.201769  -2.24  -1.88
iter:  10 07:38:03  -113.834490  -2.36  -1.97
iter:  11 07:38:34  -112.562758  -2.61  -1.98
iter:  12 07:39:07  -112.434004  -3.15  -2.13
iter:  13 07:39:38  -112.350355c -2.93  -2.18
iter:  14 07:40:10  -112.298911c -3.20  -2.30
iter:  15 07:40:42  -112.200691c -3.35  -2.33
iter:  16 07:41:14  -112.195882c -3.38  -2.57
iter:  17 07:41:46  -112.218786c -3.89  -2.63
iter:  18 07:42:17  -112.131373c -3.64  -2.64
iter:  19 07:42:49  -112.124733c -4.15  -2.98
iter:  20 07:43:21  -112.125459c -4.79  -3.16
iter:  21 07:43:53  -112.123489c -4.64  -3.17
iter:  22 07:44:25  -112.122638c -5.20  -3.37
iter:  23 07:44:56  -112.121088c -5.31  -3.48
iter:  24 07:45:28  -112.122763c -5.40  -3.66
iter:  25 07:46:00  -112.120559c -5.73  -3.52
iter:  26 07:46:32  -112.120566c -6.11  -3.82
iter:  27 07:47:04  -112.120458c -6.23  -3.88
iter:  28 07:47:36  -112.120622c -6.52  -3.95
iter:  29 07:48:08  -112.120460c -6.25  -4.00c
iter:  30 07:48:39  -112.120630c -6.82  -4.09c
iter:  31 07:49:11  -112.120509c -6.93  -4.13c
iter:  32 07:49:43  -112.120542c -7.07  -4.03c
iter:  33 07:50:15  -112.120528c -6.98  -4.26c
iter:  34 07:50:47  -112.120581c -7.10  -4.41c
iter:  35 07:51:19  -112.120507c -7.78c -4.52c

Converged after 35 iterations.

Dipole moment: (1.004991, -0.089271, 0.037631) |e|*Ang

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

Kinetic:       -188.152134
Potential:      +22.938155
External:        +0.000000
XC:             +56.969732
Entropy (-ST):   -2.156833
Local:           -2.797842
--------------------------
Free energy:   -113.198924
Extrapolated:  -112.120507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37733    1.44049
  0   291     -0.34504    1.30168
  0   292     -0.33337    1.24778
  0   293     -0.28919    1.03212

  1   290     -0.33813    1.26997
  1   291     -0.31502    1.15988
  1   292     -0.29791    1.07560
  1   293     -0.26120    0.89262


Fermi level: -0.28276

No gap

Forces in eV/Ang:
  0 Pd    0.05945    0.10557    0.35061
  1 Pd    0.05653    0.07776    0.25517
  2 Pd    0.21806   -0.29839    0.04077
  3 Pd    0.09827    0.11860    0.04697
  4 Pd   -0.05812    0.02940   -0.18416
  5 Pd   -0.13210    0.14164   -0.22444
  6 Pd   -0.16400   -0.01562    0.13146
  7 Au   -0.32463    0.43260   -0.04971
  8 Pd    0.10295   -0.13523    0.09794
  9 Pd    0.23561    0.31257    0.39231
 10 Pd   -0.04368    0.16537    0.01524
 11 Pd    0.02674   -0.01440    0.08957
 12 Pd   -0.04359   -0.01742   -0.04950
 13 Pd   -0.05472   -0.08116    0.16095
 14 Pd   -0.01797    0.05856   -0.33268
 15 Pd   -0.07672    0.14800   -0.06486
 16 Au    0.04516    0.00409   -0.00508
 17 Pd    0.02360    0.13890   -0.01944
 18 Pd    0.06609   -0.03041    0.26562
 19 Au   -0.03088    0.18306    0.54436
 20 Au   -0.03242   -0.11398    0.49261
 21 Pd    0.13792    0.11024    0.05371
 22 Pd    0.11546   -0.08739    0.08768
 23 Pd    0.03267    0.06064   -0.14160
 24 Au   -0.27859   -0.36042   -0.48718
 25 Au    0.26701    0.06444   -0.81123
 26 Au    0.27072   -0.09442   -0.38925
 27 Pd   -0.46030   -0.10704   -0.13639
 28 Au    0.04722   -0.21943    0.56772
 29 Pd    0.15838   -0.16430    0.30256
 30 Pd    0.03400    0.03598    0.05263
 31 Pd   -0.03195   -0.02957   -0.05717
 32 Pd   -0.01164   -0.00241   -0.08603
 33 Pd    0.01739   -0.25615   -0.17193
 34 Pd    0.09424   -0.03304    0.07172
 35 Pd    0.06782    0.00780    0.20254
 36 Pd    0.06689   -0.16593   -0.05884
 37 Pd   -0.19981    0.10803   -0.37174
 38 Pd   -0.28238   -0.07619   -0.58241

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285593    0.010557   10.104075    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080135    2.205988   10.094531    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.609206    4.000216   10.892316    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802394    1.843703   10.892936    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273836    3.666626   11.689048    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471606    1.479639   11.685021    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955498    3.295756   12.539836    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.144602    1.142366   12.521718    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700279    2.917426   13.355709    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918712    0.763994   13.385146    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377864    2.581117   14.166664    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590074    0.364929   14.174097    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070122    2.196470   14.979415    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274177   -0.008116   15.000460    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790770    1.837700   15.770322    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579728    4.044856   15.797105    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.489332    1.465883   16.622308    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282009    3.677577   16.620872    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183674    1.096065   17.468603    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.968810    3.315624   17.496477    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.891909    0.721340   18.310528    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703776    2.941973   18.266637    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598946    0.357630   19.089259    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385499    2.570644   19.066331    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.841455    4.360382   10.020296    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.690847    6.601080    9.987891    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.409305    6.218825   10.849314    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.028452    5.851195   11.693825    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.771452    5.473587   12.583461    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500655    5.112731   13.376171    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.180465    4.766391   14.170403    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660952    6.591679   14.978648    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868150    4.396183   14.975763    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383972    6.202653   15.786397    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083905    5.858594   16.629988    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773512    5.496310   17.462295    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491505    5.112568   18.255382    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157084    4.773596   19.043318    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.943660    6.953385   19.022250    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:52:09  -121.202727  -1.45
iter:   2 07:52:41  -170.068911  -0.96  -1.74
iter:   3 07:53:15  -119.793313  -1.65  -1.34
iter:   4 07:53:47  -113.718588  -2.11  -1.86
iter:   5 07:54:20  -112.647953  -2.52  -2.21
iter:   6 07:54:53  -112.698188  -3.15  -2.46
iter:   7 07:55:26  -112.460446c -3.36  -2.40
iter:   8 07:55:59  -112.424565c -3.97  -2.67
iter:   9 07:56:32  -112.402708c -3.53  -2.78
iter:  10 07:57:05  -112.399980c -4.23  -2.98
iter:  11 07:57:38  -112.397177c -4.85  -3.03
iter:  12 07:58:11  -112.400771c -4.69  -3.09
iter:  13 07:58:44  -112.405370c -4.78  -3.06
iter:  14 07:59:17  -112.394054c -4.54  -3.07
iter:  15 07:59:51  -112.393385c -5.32  -3.40
iter:  16 08:00:23  -112.393362c -5.56  -3.52
iter:  17 08:00:56  -112.392855c -5.27  -3.58
iter:  18 08:01:29  -112.392927c -5.81  -3.70
iter:  19 08:02:02  -112.393812c -5.71  -3.75
iter:  20 08:02:35  -112.392613c -6.25  -3.70
iter:  21 08:03:08  -112.392622c -6.32  -3.98
iter:  22 08:03:41  -112.392706c -6.49  -4.11c
iter:  23 08:04:14  -112.392617c -6.74  -4.18c
iter:  24 08:04:47  -112.392651c -7.02  -4.25c
iter:  25 08:05:20  -112.392820c -7.11  -4.29c
iter:  26 08:05:53  -112.392622c -7.24  -4.15c
iter:  27 08:06:26  -112.392696c -7.23  -4.45c
iter:  28 08:06:59  -112.392735c -7.54c -4.66c

Converged after 28 iterations.

Dipole moment: (-0.275334, 0.046207, 0.032703) |e|*Ang

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

Kinetic:       -196.120699
Potential:      +29.662239
External:        +0.000000
XC:             +57.923122
Entropy (-ST):   -2.150159
Local:           -2.782318
--------------------------
Free energy:   -113.467815
Extrapolated:  -112.392735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38908    1.42207
  0   291     -0.36050    1.29799
  0   292     -0.34876    1.24358
  0   293     -0.30560    1.03275

  1   290     -0.36077    1.29921
  1   291     -0.33234    1.16497
  1   292     -0.31160    1.06270
  1   293     -0.27304    0.87070


Fermi level: -0.29904

No gap

Forces in eV/Ang:
  0 Pd    0.06551    0.02711    0.25374
  1 Pd    0.01647    0.03009    0.11802
  2 Pd   -0.02694    0.06367    0.02846
  3 Pd    0.02592    0.03301    0.08628
  4 Pd   -0.08773    0.09286   -0.14683
  5 Pd   -0.10946    0.03456   -0.11226
  6 Pd   -0.02019    0.08695    0.00641
  7 Au    0.00645   -0.22754    0.09170
  8 Pd    0.09888   -0.04984    0.00538
  9 Pd   -0.01543   -0.10450   -0.11455
 10 Pd   -0.02826    0.04596    0.06252
 11 Pd    0.06128   -0.03802   -0.04531
 12 Pd   -0.06381    0.00990    0.18446
 13 Pd   -0.03583    0.01934    0.01265
 14 Pd   -0.06168    0.04861    0.19018
 15 Pd   -0.09371    0.01125    0.04884
 16 Au   -0.03118    0.01116    0.01591
 17 Pd    0.05170   -0.03899   -0.09071
 18 Pd    0.14942    0.07259    0.06335
 19 Au    0.11445   -0.07111    0.25829
 20 Au    0.10022    0.01136    0.17133
 21 Pd    0.01997   -0.03544   -0.03340
 22 Pd   -0.04855    0.00045   -0.04348
 23 Pd    0.02627    0.04521   -0.08229
 24 Au    0.00195    0.04359   -0.08115
 25 Au    0.08480   -0.13993   -0.08645
 26 Au   -0.10694   -0.01444   -0.21520
 27 Pd    0.00764   -0.04826   -0.05131
 28 Au    0.02678    0.11428   -0.37952
 29 Pd    0.10141    0.00588   -0.06347
 30 Pd    0.06977    0.00244    0.01712
 31 Pd    0.02383    0.11927    0.20326
 32 Pd   -0.09766   -0.10669    0.22138
 33 Pd   -0.01454    0.04351    0.02861
 34 Pd    0.05961   -0.03294   -0.12286
 35 Pd    0.07315   -0.02895    0.09894
 36 Pd    0.00465   -0.06076   -0.04812
 37 Pd   -0.18261    0.06919   -0.13247
 38 Pd   -0.16235   -0.04233   -0.28420

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294304    0.016291   10.140979    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083418    2.211316   10.114118    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612000    3.999318   10.896493    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807806    1.850423   10.903585    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262736    3.677531   11.668185    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456189    1.487133   11.666871    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948983    3.304832   12.543991    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136770    1.128913   12.530417    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713775    2.908433   13.358872    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.923223    0.760810   13.382962    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373632    2.590480   14.173886    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597463    0.360403   14.171508    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062014    2.197092   14.998240    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268829   -0.008141   15.006073    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783568    1.844543   15.782325    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567485    4.049975   15.800728    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487118    1.467208   16.623910    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288271    3.676975   16.610463    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201715    1.103185   17.482499    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980485    3.312678   17.538972    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.901992    0.719582   18.342173    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709581    2.941005   18.264405    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596684    0.355381   19.086821    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389225    2.577171   19.053630    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.834343    4.355663    9.998632    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.707119    6.587507    9.957129    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.404755    6.214766   10.815600    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.017183    5.843115   11.684641    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.775616    5.480287   12.556979    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515884    5.109053   13.377202    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.188972    4.767603   14.173654    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662712    6.603915   14.999323    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.857189    4.384479   14.997655    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382843    6.200665   15.784998    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092887    5.854131   16.618469    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783277    5.493356   17.478415    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493771    5.101577   18.248585    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.131906    4.783985   19.019090    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.918521    6.946763   18.975928    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:07:49  -115.634026  -1.94
iter:   2 08:08:22  -139.634856  -1.39  -1.95
iter:   3 08:08:55  -115.850311  -2.00  -1.54
iter:   4 08:09:28  -113.028360  -2.50  -2.06
iter:   5 08:10:01  -112.567055  -3.07  -2.43
iter:   6 08:10:34  -112.584673  -3.67  -2.74
iter:   7 08:11:07  -112.508436c -4.01  -2.71
iter:   8 08:11:40  -112.500468c -4.32  -3.01
iter:   9 08:12:13  -112.497126c -4.32  -3.10
iter:  10 08:12:47  -112.495861c -4.88  -3.26
iter:  11 08:13:19  -112.496316c -5.40  -3.35
iter:  12 08:13:53  -112.499320c -5.10  -3.37
iter:  13 08:14:25  -112.494238c -5.11  -3.24
iter:  14 08:14:58  -112.494336c -5.53  -3.67
iter:  15 08:15:32  -112.494161c -5.98  -3.67
iter:  16 08:16:04  -112.493833c -5.82  -3.78
iter:  17 08:16:37  -112.493974c -6.23  -4.06c
iter:  18 08:17:10  -112.493806c -6.45  -4.16c
iter:  19 08:17:43  -112.493976c -6.63  -4.27c
iter:  20 08:18:16  -112.493831c -7.10  -4.19c
iter:  21 08:18:49  -112.493869c -7.29  -4.36c
iter:  22 08:19:22  -112.493894c -7.11  -4.47c
iter:  23 08:19:55  -112.493916c -7.36  -4.62c
iter:  24 08:20:28  -112.493878c -7.76c -4.74c

Converged after 24 iterations.

Dipole moment: (-1.131947, -0.102680, 0.054673) |e|*Ang

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

Kinetic:       -197.311673
Potential:      +30.533095
External:        +0.000000
XC:             +58.137533
Entropy (-ST):   -2.136731
Local:           -2.784467
--------------------------
Free energy:   -113.562243
Extrapolated:  -112.493878

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39734    1.40863
  0   291     -0.36973    1.28759
  0   292     -0.35926    1.23884
  0   293     -0.31886    1.04154

  1   290     -0.37143    1.29536
  1   291     -0.34428    1.16708
  1   292     -0.32186    1.05652
  1   293     -0.28255    0.86093


Fermi level: -0.31055

No gap

Forces in eV/Ang:
  0 Pd    0.04397    0.00923    0.08565
  1 Pd    0.01206   -0.02283    0.08754
  2 Pd   -0.08587    0.09289   -0.02940
  3 Pd   -0.05655    0.02192    0.03494
  4 Pd   -0.01869   -0.03881   -0.04144
  5 Pd    0.00597   -0.02071   -0.02638
  6 Pd    0.02113    0.02698    0.04433
  7 Au    0.04634   -0.04553    0.14913
  8 Pd   -0.03363    0.07131    0.03901
  9 Pd   -0.05312   -0.09134   -0.07422
 10 Pd    0.02510   -0.01738   -0.01562
 11 Pd    0.00358   -0.02232   -0.07900
 12 Pd   -0.00767   -0.01757    0.08470
 13 Pd    0.06628   -0.01412   -0.02725
 14 Pd   -0.03991   -0.02736    0.14144
 15 Pd   -0.03902   -0.00028   -0.00013
 16 Au    0.00329   -0.01243   -0.00411
 17 Pd    0.04011   -0.05252   -0.07257
 18 Pd    0.09608    0.06517   -0.00746
 19 Au    0.05135   -0.03147    0.18512
 20 Au    0.07651    0.01081    0.12198
 21 Pd    0.00823   -0.05338    0.02487
 22 Pd   -0.08235    0.04335   -0.06133
 23 Pd    0.01599    0.01374   -0.03486
 24 Au    0.04754    0.05463   -0.01576
 25 Au    0.02600   -0.06799   -0.03276
 26 Au   -0.05885    0.02406   -0.12207
 27 Pd    0.02155   -0.02451   -0.00464
 28 Au    0.01774    0.03025   -0.09084
 29 Pd   -0.01825    0.07739   -0.08673
 30 Pd    0.03235   -0.01498   -0.03735
 31 Pd   -0.02043    0.00084    0.03535
 32 Pd    0.03000   -0.00325    0.01352
 33 Pd   -0.01172    0.07741    0.03492
 34 Pd    0.01826   -0.04614   -0.14410
 35 Pd    0.04044   -0.01016    0.06476
 36 Pd   -0.03936   -0.00668   -0.03319
 37 Pd   -0.10545    0.02963   -0.04006
 38 Pd   -0.07761   -0.01288   -0.08212

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304785    0.021137   10.171242    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087188    2.210627   10.137777    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.602851    4.008928   10.893856    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802212    1.857752   10.913081    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255456    3.675370   11.652376    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450259    1.488428   11.653643    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947719    3.311641   12.554197    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136562    1.124206   12.555581    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714357    2.914633   13.367425    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919974    0.750376   13.376720    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375539    2.593243   14.173958    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600748    0.355291   14.159776    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057609    2.194290   15.016571    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276621   -0.011582   15.006054    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774824    1.843332   15.803015    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.556400    4.053798   15.800857    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.487623    1.465754   16.623698    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296836    3.670738   16.595612    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223332    1.115092   17.489756    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991667    3.309652   17.589415    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.916562    0.718972   18.378600    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714789    2.934082   18.268390    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584929    0.360082   19.077856    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.393380    2.582284   19.042058    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.835251    4.357176    9.981943    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.720349    6.573653    9.929993    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.398305    6.215792   10.780086    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009971    5.835132   11.678953    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.780403    5.483749   12.543194    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520246    5.117424   13.368654    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197194    4.766204   14.169671    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659600    6.607438   15.010444    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858233    4.380260   15.005324    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380931    6.208170   15.787366    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099986    5.845051   16.593535    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793668    5.490967   17.496640    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489383    5.094554   18.240390    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.104549    4.793505   18.999577    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.894246    6.941518   18.939718    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:21:17  -113.540506  -2.08
iter:   2 08:21:51  -123.138188  -1.92  -2.21
iter:   3 08:22:24  -113.436084  -2.38  -1.75
iter:   4 08:22:57  -112.604058  -2.98  -2.30
iter:   5 08:23:30  -112.576415  -3.53  -2.82
iter:   6 08:24:03  -112.562948c -4.23  -2.86
iter:   7 08:24:37  -112.550471c -4.46  -3.00
iter:   8 08:25:10  -112.547443c -4.40  -3.14
iter:   9 08:25:43  -112.546968c -4.96  -3.31
iter:  10 08:26:16  -112.547721c -5.03  -3.42
iter:  11 08:26:50  -112.546647c -5.38  -3.36
iter:  12 08:27:37  -112.545415c -5.19  -3.53
iter:  13 08:28:22  -112.545335c -5.79  -3.72
iter:  14 08:29:08  -112.545319c -5.96  -3.81
iter:  15 08:29:53  -112.545046c -5.90  -3.86
iter:  16 08:30:39  -112.544993c -6.30  -4.13c
iter:  17 08:31:24  -112.544902c -6.75  -4.19c
iter:  18 08:32:09  -112.545073c -6.81  -4.14c
iter:  19 08:32:55  -112.544958c -6.94  -4.22c
iter:  20 08:33:39  -112.544992c -7.06  -4.40c
iter:  21 08:34:24  -112.544987c -7.36  -4.50c
iter:  22 08:35:09  -112.544984c -7.53c -4.64c

Converged after 22 iterations.

Dipole moment: (-1.588522, 0.006390, 0.043702) |e|*Ang

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

Kinetic:       -198.122159
Potential:      +31.116092
External:        +0.000000
XC:             +58.292964
Entropy (-ST):   -2.122555
Local:           -2.770603
--------------------------
Free energy:   -113.606261
Extrapolated:  -112.544984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40643    1.39971
  0   291     -0.38029    1.28453
  0   292     -0.36659    1.22038
  0   293     -0.33240    1.05306

  1   290     -0.38002    1.28328
  1   291     -0.35488    1.16402
  1   292     -0.33114    1.04680
  1   293     -0.29405    0.86227


Fermi level: -0.32177

No gap

Forces in eV/Ang:
  0 Pd    0.03428    0.01546   -0.00356
  1 Pd    0.00918   -0.03178    0.06105
  2 Pd   -0.05195    0.01932   -0.03070
  3 Pd   -0.05008    0.02314    0.02210
  4 Pd   -0.01699   -0.04030    0.01612
  5 Pd    0.02273    0.00200    0.03702
  6 Pd    0.03747   -0.01469    0.02748
  7 Au    0.05672    0.02390    0.04632
  8 Pd   -0.04454    0.02076    0.03420
  9 Pd   -0.00875   -0.00345   -0.00226
 10 Pd   -0.03231   -0.00181   -0.03501
 11 Pd   -0.02282    0.02794   -0.04668
 12 Pd    0.08768    0.01579    0.03106
 13 Pd    0.02777   -0.01065   -0.01057
 14 Pd   -0.02435   -0.04395    0.03160
 15 Pd    0.04788   -0.02715   -0.02207
 16 Au    0.04574   -0.01872   -0.06927
 17 Pd   -0.00464   -0.00153   -0.02966
 18 Pd    0.02465   -0.00481   -0.01499
 19 Au    0.00589    0.05630    0.06919
 20 Au   -0.04967    0.00060    0.04695
 21 Pd    0.02010   -0.01148    0.04807
 22 Pd   -0.00351    0.02230   -0.03006
 23 Pd    0.00959   -0.01063   -0.00713
 24 Au    0.02418    0.02131    0.03318
 25 Au   -0.04985    0.01406   -0.01058
 26 Au    0.04304    0.00405   -0.02641
 27 Pd    0.00976   -0.01075    0.00353
 28 Au   -0.02326   -0.01001    0.00016
 29 Pd   -0.01065    0.04125   -0.04347
 30 Pd   -0.04195   -0.00645   -0.05516
 31 Pd    0.01095   -0.03688    0.00797
 32 Pd    0.04483   -0.01862    0.00662
 33 Pd   -0.00569    0.01008   -0.02599
 34 Pd    0.00257   -0.04156   -0.05262
 35 Pd   -0.02494    0.00806    0.01575
 36 Pd   -0.04499   -0.00830   -0.02414
 37 Pd   -0.02484    0.02419   -0.01059
 38 Pd   -0.02684   -0.00159    0.01277

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312109    0.024715   10.180995    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089461    2.207177   10.152306    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595052    4.012904   10.890025    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795569    1.862879   10.918919    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250615    3.671218   11.648884    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450111    1.489878   11.653561    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951339    3.312140   12.560105    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142567    1.124921   12.567104    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710527    2.917264   13.373737    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918913    0.747759   13.375190    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371313    2.594722   14.170442    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599387    0.357301   14.151457    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066814    2.195817   15.026112    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280899   -0.013601   15.005465    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769269    1.838428   15.812121    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558853    4.051777   15.798512    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.493219    1.463292   16.615146    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298606    3.669375   16.587869    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232639    1.117543   17.491003    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.995869    3.315891   17.612821    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.914227    0.718673   18.395283    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.719039    2.931284   18.274929    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582080    0.363451   19.072157    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395818    2.582708   19.037427    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.837484    4.359410    9.980196    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.718614    6.571247    9.919572    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.402088    6.215965   10.765953    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008301    5.831282   11.677179    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.778891    5.483837   12.537743    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.521609    5.123654   13.361860    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194487    4.765294   14.162411    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660591    6.604908   15.015958    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862746    4.375739   15.010156    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379733    6.210483   15.784299    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102745    5.837591   16.580937    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.793668    5.491185   17.504029    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483215    5.090817   18.234994    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.093238    4.799605   18.991553    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.883225    6.939517   18.928786    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:36:16  -112.621272  -2.73
iter:   2 08:37:00  -113.573637  -3.05  -2.78
iter:   3 08:37:52  -112.580596  -3.44  -2.22
iter:   4 08:38:37  -112.562888  -4.21  -3.03
iter:   5 08:39:22  -112.561422c -4.78  -3.30
iter:   6 08:40:07  -112.559959c -4.83  -3.37
iter:   7 08:40:51  -112.559647c -5.08  -3.51
iter:   8 08:41:36  -112.559506c -5.42  -3.65
iter:   9 08:42:20  -112.559518c -5.60  -3.80
iter:  10 08:43:05  -112.559699c -5.82  -3.71
iter:  11 08:43:51  -112.559296c -6.03  -3.88
iter:  12 08:44:35  -112.559301c -6.38  -4.09c
iter:  13 08:45:18  -112.559144c -6.48  -4.17c
iter:  14 08:45:50  -112.559162c -6.65  -4.30c
iter:  15 08:46:24  -112.559131c -6.96  -4.41c
iter:  16 08:46:57  -112.559074c -7.28  -4.46c
iter:  17 08:47:31  -112.559122c -7.46c -4.43c

Converged after 17 iterations.

Dipole moment: (-1.599495, -0.029174, 0.047413) |e|*Ang

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

Kinetic:       -197.946076
Potential:      +30.923009
External:        +0.000000
XC:             +58.283059
Entropy (-ST):   -2.117056
Local:           -2.760586
--------------------------
Free energy:   -113.617651
Extrapolated:  -112.559122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40940    1.39438
  0   291     -0.38464    1.28502
  0   292     -0.36854    1.20952
  0   293     -0.33777    1.05877

  1   290     -0.38281    1.27660
  1   291     -0.35829    1.16001
  1   292     -0.33447    1.04231
  1   293     -0.29881    0.86485


Fermi level: -0.32601

No gap

Forces in eV/Ang:
  0 Pd   -0.00711    0.01861   -0.02520
  1 Pd    0.00446    0.00419    0.01172
  2 Pd   -0.00417   -0.00408   -0.01263
  3 Pd   -0.00479   -0.01128    0.01520
  4 Pd   -0.00520   -0.01731    0.01794
  5 Pd    0.01614    0.00879    0.03283
  6 Pd    0.00867   -0.00299    0.01885
  7 Au    0.01926    0.03384    0.02471
  8 Pd   -0.02441    0.01228    0.00641
  9 Pd    0.00752   -0.00105    0.00866
 10 Pd    0.00861   -0.00431   -0.03336
 11 Pd   -0.01266    0.01905   -0.01650
 12 Pd    0.03296    0.01689   -0.00186
 13 Pd    0.01712   -0.00716   -0.01377
 14 Pd    0.01946   -0.02441    0.03356
 15 Pd    0.03409   -0.02816   -0.00154
 16 Au    0.01856   -0.01602   -0.02400
 17 Pd   -0.00420    0.00501    0.00114
 18 Pd   -0.02002   -0.01355   -0.01147
 19 Au   -0.00387    0.02976    0.03018
 20 Au   -0.04658    0.00757    0.01642
 21 Pd    0.00838   -0.01625    0.00525
 22 Pd   -0.00289    0.00641   -0.04633
 23 Pd    0.00948   -0.01551   -0.01747
 24 Au   -0.00825   -0.00254    0.02912
 25 Au    0.00307    0.01932    0.01299
 26 Au    0.01439   -0.00092   -0.00685
 27 Pd    0.01284    0.00205    0.00165
 28 Au   -0.01281   -0.00916    0.04566
 29 Pd   -0.02850    0.00822   -0.03269
 30 Pd   -0.02237   -0.00772   -0.03663
 31 Pd    0.00645   -0.04616   -0.01185
 32 Pd    0.02924    0.00241   -0.00615
 33 Pd    0.00335    0.00408   -0.00829
 34 Pd   -0.01721   -0.00123    0.00026
 35 Pd   -0.02240    0.00649   -0.00466
 36 Pd   -0.02143    0.01134   -0.02084
 37 Pd   -0.00646    0.01626    0.00622
 38 Pd    0.00982    0.00027    0.02946

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    11.222    11.222   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     55.825    55.825   1.2% |
Hamiltonian:                                11.818     0.068   0.0% |
 Atomic:                                     4.315     3.590   0.1% |
  XC Correction:                             0.725     0.725   0.0% |
 Calculate atomic Hamiltonians:              4.282     4.282   0.1% |
 Communicate:                                0.112     0.112   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.029     0.029   0.0% |
 XC 3D grid:                                 3.013     3.013   0.1% |
LCAO initialization:                        44.865     0.377   0.0% |
 LCAO eigensolver:                           4.270     0.001   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.298     0.298   0.0% |
  Orbital Layouts:                           0.248     0.248   0.0% |
  Potential matrix:                          3.656     3.656   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              39.202    39.202   0.9% |
 Set positions (LCAO WFS):                   1.017     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:                                     0.478     0.478   0.0% |
  ST tci:                                    0.216     0.216   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.486     0.486   0.0% |
Redistribute:                                0.021     0.021   0.0% |
SCF-cycle:                                4411.594    88.435   1.9% ||
 Davidson:                                3773.227   739.395  16.2% |-----|
  Apply H:                                 385.332   377.319   8.3% |--|
   HMM T:                                    8.013     8.013   0.2% |
  Subspace diag:                           650.498     0.030   0.0% |
   calc_h_matrix:                          476.454   102.188   2.2% ||
    Apply H:                               374.266   365.941   8.0% |--|
     HMM T:                                  8.326     8.326   0.2% |
   diagonalize:                             12.284    12.284   0.3% |
   rotate_psi:                             161.729   161.729   3.5% ||
  calc. matrices:                         1398.383   637.820  14.0% |-----|
   Apply H:                                760.562   744.835  16.3% |------|
    HMM T:                                  15.727    15.727   0.3% |
  diagonalize:                             305.488   305.488   6.7% |--|
  rotate_psi:                              294.131   294.131   6.5% |--|
 Density:                                  322.986     0.006   0.0% |
  Atomic density matrices:                   1.145     1.145   0.0% |
  Mix:                                     127.561   127.561   2.8% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          194.178   194.173   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              214.072     1.451   0.0% |
  Atomic:                                   38.950    21.626   0.5% |
   XC Correction:                           17.324    17.324   0.4% |
  Calculate atomic Hamiltonians:            98.751    98.751   2.2% ||
  Communicate:                               1.737     1.737   0.0% |
  Poisson:                                   0.771     0.771   0.0% |
  XC 3D grid:                               72.413    72.413   1.6% ||
 Orthonormalize:                            12.875     0.002   0.0% |
  calc_s_matrix:                             2.077     2.077   0.0% |
  inverse-cholesky:                          0.228     0.228   0.0% |
  projections:                               7.265     7.265   0.2% |
  rotate_psi_s:                              3.302     3.302   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      23.913    23.913   0.5% |
-------------------------------------------------------------------
Total:                                              4559.748 100.0%

Memory usage: 962.69 MiB
Date: Mon Mar 27 08:47:41 2023
