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

User:   lacmarco@node245.cluster
Date:   Mon Mar 27 06:03:27 2023
Arch:   x86_64
Pid:    77525
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: -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: 176.74 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     Pd                
        Pd             Au             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Au     Pd             Pd          
              Au      Pd    PAu                
        Pd             Pd             Au       
                PPd    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 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 Au     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 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 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 Au     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 06:05:28  -144.483232
iter:   2 06:06:12  -137.276565  -1.33  -1.21
iter:   3 06:06:56  -152.302447  -1.41  -1.26
iter:   4 06:07:40  -129.298198  -1.46  -1.20
iter:   5 06:08:22  -120.348830  -0.63  -1.33
iter:   6 06:09:05  -116.388587  -1.78  -1.71
iter:   7 06:09:47  -114.701499  -2.22  -1.80
iter:   8 06:10:31  -115.597565  -1.84  -1.83
iter:   9 06:11:13  -112.782496  -2.41  -1.87
iter:  10 06:11:56  -111.998974  -2.58  -1.99
iter:  11 06:12:39  -111.981039  -2.61  -2.06
iter:  12 06:13:22  -111.792250c -3.13  -2.17
iter:  13 06:14:09  -111.804777c -3.24  -2.26
iter:  14 06:14:53  -112.083794c -2.93  -2.35
iter:  15 06:15:36  -111.611490  -3.35  -2.31
iter:  16 06:16:19  -111.576020  -3.72  -2.65
iter:  17 06:17:04  -111.571017c -4.36  -2.91
iter:  18 06:17:48  -111.560894c -3.87  -2.91
iter:  19 06:18:32  -111.560238c -4.58  -3.15
iter:  20 06:19:16  -111.561001c -5.13  -3.22
iter:  21 06:20:00  -111.562344c -4.96  -3.29
iter:  22 06:20:44  -111.563367c -5.28  -3.34
iter:  23 06:21:28  -111.560375c -5.63  -3.37
iter:  24 06:22:13  -111.560318c -6.14  -3.77
iter:  25 06:23:00  -111.560266c -6.32  -3.83
iter:  26 06:23:45  -111.560488c -6.38  -3.92
iter:  27 06:24:31  -111.560409c -6.31  -3.98
iter:  28 06:25:17  -111.560507c -6.76  -4.15c
iter:  29 06:26:02  -111.560489c -7.17  -4.26c
iter:  30 06:26:48  -111.560534c -6.84  -4.31c
iter:  31 06:27:34  -111.560400c -7.10  -4.28c
iter:  32 06:28:18  -111.560418c -7.23  -4.27c
iter:  33 06:29:05  -111.560404c -7.59c -4.54c

Converged after 33 iterations.

Dipole moment: (1.583036, -0.522191, 0.146091) |e|*Ang

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

Kinetic:       -179.837781
Potential:      +16.401883
External:        +0.000000
XC:             +55.770745
Entropy (-ST):   -2.162141
Local:           -2.814180
--------------------------
Free energy:   -112.641474
Extrapolated:  -111.560404

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39434    1.40253
  0   291     -0.36889    1.29075
  0   292     -0.34599    1.18282
  0   293     -0.31106    1.01025

  1   290     -0.36711    1.28258
  1   291     -0.35378    1.22019
  1   292     -0.33269    1.11787
  1   293     -0.31137    1.01180


Fermi level: -0.30901

No gap

Forces in eV/Ang:
  0 Au   -0.11214    0.05783    0.09844
  1 Pd    0.04888    0.11435    0.22692
  2 Pd    0.13526    0.00743   -0.01831
  3 Pd    0.09654    0.04719   -0.15456
  4 Pd   -0.14063    0.09757   -0.41700
  5 Pd   -0.03155   -0.03346   -0.55880
  6 Au   -0.33756    0.00167   -0.39092
  7 Pd   -0.11655    0.04794    0.08848
  8 Au    0.10889    0.08352   -0.23576
  9 Pd   -0.12113   -0.23526    0.21452
 10 Au    0.34705    0.15000    0.09315
 11 Au   -0.05988   -0.43036    0.08625
 12 Pd   -0.00203   -0.21086    0.05277
 13 Pd    0.11087   -0.08219   -0.06835
 14 Pd   -0.11135   -0.12221    0.36473
 15 Pd    0.06617    0.17870    0.30857
 16 Pd   -0.12165    0.04553    0.25018
 17 Pd    0.04058    0.18986    0.17183
 18 Au    0.19912    0.16585    0.49817
 19 Pd    0.09330    0.07185    0.33785
 20 Pd    0.21866   -0.06410    0.00715
 21 Pd    0.01467   -0.07551   -0.10727
 22 Pd   -0.01515   -0.02214   -0.12785
 23 Pd   -0.08547    0.08582   -0.18363
 24 Pd   -0.03288   -0.15748    0.11444
 25 Au    0.36031   -0.16576   -0.34335
 26 Pd   -0.00751   -0.10688   -0.06772
 27 Pd   -0.19796   -0.10040   -0.30143
 28 Pd    0.02679    0.24788    0.01880
 29 Pd    0.01446    0.15899   -0.00414
 30 Pd   -0.07478    0.12305    0.14904
 31 Pd    0.20843    0.09565   -0.13413
 32 Au   -0.07819    0.20533    0.30656
 33 Pd   -0.07820   -0.03270    0.12140
 34 Pd   -0.12265   -0.08988    0.20934
 35 Pd    0.13951   -0.08385    0.39674
 36 Pd    0.01658   -0.08878   -0.10679
 37 Pd   -0.09030    0.06055   -0.45864
 38 Pd   -0.31042   -0.13954   -0.47314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.268435    0.005783   10.078858    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079369    2.209647   10.091706    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600926    4.030798   10.886408    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802221    1.836562   10.872783    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265586    3.673444   11.665764    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481662    1.462129   11.651584    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.938142    3.297485   12.487597    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165410    1.103900   12.535537    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700873    2.939301   13.322339    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883039    0.709211   13.367367    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.416937    2.579580   14.174455    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.581412    0.323332   14.173765    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074279    2.177126   14.989643    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290736   -0.008219   14.977530    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781432    1.819622   15.840064    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594017    4.047926   15.834448    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472652    1.470028   16.647834    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283707    3.682672   16.639999    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196977    1.115691   17.491858    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981228    3.304503   17.475826    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917017    0.726327   18.261981    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691451    2.923398   18.250539    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585885    0.364155   19.067707    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373686    2.573163   19.062128    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866026    4.380676   10.080458    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.700177    6.578060   10.034679    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381482    6.217579   10.881467    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054685    5.851859   11.677321    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769410    5.520318   12.528570    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486262    5.145060   13.345501    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169587    4.775098   14.180045    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684990    6.604201   14.970952    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.861495    4.416957   15.015021    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374412    6.224997   15.815731    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.062216    5.852911   16.643750    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780681    5.487145   17.481716    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486475    5.120284   18.250587    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.168035    4.768848   19.034627    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.940855    6.947051   19.033178    ( 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 06:30:12  -127.432513  -1.38
iter:   2 06:30:59  -201.584022  -0.70  -1.62
iter:   3 06:31:45  -119.926120  -1.38  -1.23
iter:   4 06:32:31  -113.439449  -1.98  -1.88
iter:   5 06:33:17  -112.340255  -2.58  -2.21
iter:   6 06:34:04  -112.246826  -3.28  -2.34
iter:   7 06:34:53  -111.968592  -2.75  -2.39
iter:   8 06:35:48  -111.861188  -3.79  -2.53
iter:   9 06:36:38  -111.823103c -3.67  -2.69
iter:  10 06:37:22  -111.814323c -3.82  -2.85
iter:  11 06:38:08  -111.808802c -4.36  -2.98
iter:  12 06:38:55  -111.808627c -4.81  -3.09
iter:  13 06:39:40  -111.810662c -4.60  -3.14
iter:  14 06:40:26  -111.805799c -4.84  -3.13
iter:  15 06:41:11  -111.805283c -5.34  -3.44
iter:  16 06:41:56  -111.804775c -5.38  -3.38
iter:  17 06:42:42  -111.804309c -5.15  -3.58
iter:  18 06:43:28  -111.804194c -5.70  -3.76
iter:  19 06:44:13  -111.804124c -5.71  -3.81
iter:  20 06:44:59  -111.803735c -6.05  -3.85
iter:  21 06:45:44  -111.803774c -6.47  -3.87
iter:  22 06:46:30  -111.803690c -6.67  -4.08c
iter:  23 06:47:16  -111.803802c -6.45  -4.17c
iter:  24 06:48:01  -111.803778c -6.93  -4.33c
iter:  25 06:48:47  -111.803837c -7.00  -4.44c
iter:  26 06:49:32  -111.803798c -7.21  -4.65c
iter:  27 06:50:18  -111.803848c -7.40c -4.75c

Converged after 27 iterations.

Dipole moment: (-0.665928, 0.030521, 0.083607) |e|*Ang

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

Kinetic:       -185.041060
Potential:      +20.789870
External:        +0.000000
XC:             +56.339056
Entropy (-ST):   -2.156688
Local:           -2.813370
--------------------------
Free energy:   -112.882192
Extrapolated:  -111.803848

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40283    1.40888
  0   291     -0.37565    1.28984
  0   292     -0.35078    1.17231
  0   293     -0.31044    0.97236

  1   290     -0.36720    1.25069
  1   291     -0.35474    1.19144
  1   292     -0.33053    1.07268
  1   293     -0.31819    1.01106


Fermi level: -0.31597

No gap

Forces in eV/Ang:
  0 Au    0.08463    0.01197    0.04676
  1 Pd   -0.01815   -0.06430    0.03139
  2 Pd    0.05057    0.02150   -0.06441
  3 Pd    0.04589   -0.02954   -0.04304
  4 Pd   -0.16895    0.03176   -0.23415
  5 Pd   -0.06723    0.00046   -0.18549
  6 Au   -0.01040    0.04938    0.20646
  7 Pd   -0.07211   -0.05470   -0.05572
  8 Au   -0.01764   -0.06937    0.10502
  9 Pd    0.00763    0.10116   -0.03605
 10 Au   -0.10206   -0.01546    0.00916
 11 Au    0.09821    0.19991   -0.03208
 12 Pd    0.09730    0.01658    0.10379
 13 Pd   -0.01932    0.02000    0.10036
 14 Pd    0.01855    0.08294   -0.00731
 15 Pd   -0.03015   -0.00688   -0.02218
 16 Pd    0.06374   -0.01610   -0.05292
 17 Pd    0.06991   -0.04325   -0.00890
 18 Au    0.17194    0.04994    0.14217
 19 Pd    0.07673    0.02922    0.23722
 20 Pd    0.09529   -0.07719    0.10137
 21 Pd   -0.02076   -0.02305    0.05618
 22 Pd   -0.07635    0.02161   -0.00731
 23 Pd   -0.08659    0.08150   -0.03180
 24 Pd    0.07265    0.02148    0.01978
 25 Au    0.08926   -0.05236   -0.21323
 26 Pd    0.00490    0.01376   -0.09926
 27 Pd   -0.12200   -0.02447   -0.16486
 28 Pd   -0.08252    0.00909   -0.03841
 29 Pd   -0.02731   -0.10362    0.02970
 30 Pd    0.08542   -0.03696    0.05663
 31 Pd   -0.01132   -0.01570    0.12648
 32 Au    0.03104   -0.07952    0.02500
 33 Pd   -0.00655   -0.01864    0.05825
 34 Pd    0.03740    0.06188   -0.07023
 35 Pd    0.08641    0.02047    0.25377
 36 Pd   -0.02712   -0.01135    0.06073
 37 Pd   -0.08805    0.00868   -0.14079
 38 Pd   -0.23551   -0.10092   -0.18660

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.275414    0.008715   10.086948    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078528    2.205114   10.101382    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610436    4.033519   10.878360    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810158    1.834338   10.863649    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242032    3.679749   11.627257    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472933    1.461299   11.615050    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.928010    3.303329   12.501525    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153865    1.098741   12.531329    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.701676    2.933358   13.328449    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880737    0.714882   13.368796    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.414112    2.581724   14.177990    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.591366    0.335450   14.172274    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085653    2.173507   15.003225    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291394   -0.008040   14.987512    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780671    1.826137   15.848833    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592223    4.051835   15.839988    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476926    1.469339   16.648224    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292988    3.682605   16.643489    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.222427    1.125933   17.521705    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992702    3.309832   17.512605    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933980    0.715570   18.274075    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689400    2.918698   18.254305    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576518    0.366109   19.063474    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361260    2.584999   19.053546    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873690    4.379042   10.085802    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.720171    6.567535   10.000573    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.381859    6.216374   10.868022    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.035132    5.846335   11.650003    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760426    5.527929   12.524555    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483437    5.137087   13.348880    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177644    4.774006   14.190630    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.689162    6.604881   14.982266    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.863076    4.413038   15.026050    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371579    6.221946   15.825776    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.063371    5.857805   16.641027    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794511    5.487337   17.521992    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483727    5.116607   18.254900    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.155310    4.771466   19.005986    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.905002    6.931515   18.998774    ( 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 06:51:25  -116.632491  -1.84
iter:   2 06:52:11  -150.076302  -1.26  -1.88
iter:   3 06:52:57  -115.165427  -1.85  -1.45
iter:   4 06:53:43  -112.289230  -2.39  -2.09
iter:   5 06:54:30  -111.999678  -3.14  -2.48
iter:   6 06:55:16  -112.079122c -3.57  -2.64
iter:   7 06:56:01  -111.911333c -3.79  -2.58
iter:   8 06:56:48  -111.911343c -4.34  -2.94
iter:   9 06:57:33  -111.903972c -4.32  -2.94
iter:  10 06:58:21  -111.898156c -4.68  -3.08
iter:  11 06:59:07  -111.895912c -4.92  -3.21
iter:  12 06:59:52  -111.894460c -5.00  -3.33
iter:  13 07:00:39  -111.895802c -5.16  -3.43
iter:  14 07:01:24  -111.893950c -5.40  -3.48
iter:  15 07:02:11  -111.893690c -5.75  -3.52
iter:  16 07:02:58  -111.893278c -5.89  -3.70
iter:  17 07:03:44  -111.893428c -5.86  -3.87
iter:  18 07:04:30  -111.893227c -6.22  -3.96
iter:  19 07:05:15  -111.892939c -6.20  -4.03c
iter:  20 07:06:02  -111.893049c -6.74  -4.09c
iter:  21 07:06:49  -111.892911c -6.84  -4.19c
iter:  22 07:07:34  -111.892976c -6.83  -4.30c
iter:  23 07:08:23  -111.893000c -7.16  -4.50c
iter:  24 07:09:10  -111.893042c -7.32  -4.68c
iter:  25 07:09:56  -111.893041c -7.60c -4.78c

Converged after 25 iterations.

Dipole moment: (-1.096914, 0.335674, 0.047125) |e|*Ang

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

Kinetic:       -187.986346
Potential:      +23.154387
External:        +0.000000
XC:             +56.824762
Entropy (-ST):   -2.141803
Local:           -2.814943
--------------------------
Free energy:   -112.963943
Extrapolated:  -111.893041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41229    1.41290
  0   291     -0.38243    1.28193
  0   292     -0.35583    1.15552
  0   293     -0.31930    0.97415

  1   290     -0.37297    1.23785
  1   291     -0.36020    1.17677
  1   292     -0.33196    1.03741
  1   293     -0.32251    0.99019


Fermi level: -0.32447

No gap

Forces in eV/Ang:
  0 Au    0.11669   -0.02278   -0.04603
  1 Pd    0.02695   -0.03854    0.03738
  2 Pd   -0.05911    0.01018   -0.02893
  3 Pd   -0.03165    0.01033    0.01630
  4 Pd   -0.03205   -0.04515   -0.06180
  5 Pd   -0.05148    0.02955   -0.05462
  6 Au   -0.01128    0.01771    0.10643
  7 Pd   -0.02834   -0.00109   -0.00036
  8 Au   -0.04895   -0.00230   -0.00171
  9 Pd    0.00933    0.02097   -0.08546
 10 Au    0.00828   -0.00822   -0.07012
 11 Au    0.01479    0.03708   -0.05274
 12 Pd   -0.00204    0.01276    0.08101
 13 Pd    0.01687    0.03272    0.06661
 14 Pd    0.03737    0.02308   -0.01423
 15 Pd   -0.02024   -0.03333   -0.01839
 16 Pd    0.08724   -0.01053   -0.04479
 17 Pd    0.03406   -0.10198   -0.09249
 18 Au    0.10120    0.03159    0.02475
 19 Pd    0.07807    0.04162    0.12908
 20 Pd    0.03020   -0.02771    0.09330
 21 Pd   -0.00556   -0.00582    0.07299
 22 Pd   -0.06563    0.04084    0.01734
 23 Pd   -0.05907    0.01829    0.00005
 24 Pd    0.05835    0.00908    0.02917
 25 Au    0.00778   -0.00461   -0.08906
 26 Pd   -0.02033    0.06315   -0.03382
 27 Pd   -0.07367   -0.02889   -0.02337
 28 Pd   -0.02803   -0.01962   -0.03246
 29 Pd    0.02040    0.01603   -0.00575
 30 Pd   -0.00936   -0.00188   -0.04434
 31 Pd   -0.04789   -0.04395    0.09635
 32 Au    0.07225   -0.01384    0.06979
 33 Pd    0.04073   -0.00742   -0.06249
 34 Pd    0.08694    0.03928   -0.17333
 35 Pd    0.01319    0.01380    0.10605
 36 Pd   -0.03240   -0.00685    0.07262
 37 Pd   -0.08232   -0.00810    0.02074
 38 Pd   -0.15389   -0.03471   -0.00079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.293931    0.007146   10.084264    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083061    2.199371   10.113860    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606811    4.036134   10.870859    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809578    1.835834   10.860607    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.226781    3.676559   11.598094    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461567    1.465000   11.585552    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.917687    3.308099   12.516755    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143757    1.097480   12.531119    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696143    2.932169   13.326809    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879536    0.716545   13.359511    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.419570    2.583471   14.169963    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.596216    0.338909   14.165021    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089309    2.171021   15.021104    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295849   -0.004232   15.000125    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784420    1.830108   15.855206    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589505    4.050813   15.843753    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489873    1.468177   16.645292    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302036    3.669915   16.633223    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.249734    1.136816   17.543406    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010000    3.319108   17.550206    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.947803    0.706619   18.292617    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688053    2.915033   18.265123    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563022    0.372674   19.062711    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346635    2.593222   19.047792    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884764    4.377493   10.093826    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.733768    6.560657    9.969914    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378787    6.223955   10.857142    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014100    5.838500   11.632344    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753408    5.531327   12.518491    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485762    5.139102   13.349131    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177934    4.775177   14.189835    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.686463    6.599868   14.998884    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.873447    4.412628   15.045122    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375606    6.219256   15.821620    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.075162    5.864153   16.616847    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803462    5.488248   17.558200    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478083    5.112945   18.265859    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136972    4.772059   18.992218    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.864363    6.918692   18.979490    ( 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 07:11:06  -113.452528  -1.98
iter:   2 07:11:53  -121.155923  -1.88  -2.11
iter:   3 07:12:41  -112.931194  -2.29  -1.79
iter:   4 07:13:27  -112.012318  -3.01  -2.25
iter:   5 07:14:15  -111.996282  -3.46  -2.76
iter:   6 07:15:03  -111.956663c -4.08  -2.75
iter:   7 07:15:50  -111.947128c -4.52  -3.02
iter:   8 07:16:38  -111.944289c -4.44  -3.15
iter:   9 07:17:26  -111.942301c -4.82  -3.29
iter:  10 07:18:15  -111.941807c -4.91  -3.43
iter:  11 07:19:02  -111.943453c -5.27  -3.51
iter:  12 07:19:50  -111.941081c -5.52  -3.44
iter:  13 07:20:38  -111.940682c -5.73  -3.67
iter:  14 07:21:25  -111.940758c -5.76  -3.87
iter:  15 07:22:14  -111.940582c -6.32  -4.09c
iter:  16 07:23:01  -111.940758c -6.51  -4.11c
iter:  17 07:23:49  -111.940644c -6.71  -4.18c
iter:  18 07:24:37  -111.940652c -6.84  -4.29c
iter:  19 07:25:25  -111.940689c -7.02  -4.35c
iter:  20 07:26:14  -111.940671c -7.23  -4.35c
iter:  21 07:27:02  -111.940702c -7.35  -4.58c
iter:  22 07:27:49  -111.940738c -7.48c -4.73c

Converged after 22 iterations.

Dipole moment: (-0.829661, 0.772698, -0.007018) |e|*Ang

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

Kinetic:       -190.852023
Potential:      +25.485798
External:        +0.000000
XC:             +57.301277
Entropy (-ST):   -2.124656
Local:           -2.813462
--------------------------
Free energy:   -113.003066
Extrapolated:  -111.940738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42330    1.41976
  0   291     -0.39128    1.27964
  0   292     -0.36231    1.14150
  0   293     -0.32861    0.97397

  1   290     -0.38129    1.23298
  1   291     -0.36597    1.15939
  1   292     -0.33800    1.02091
  1   293     -0.32646    0.96324


Fermi level: -0.33382

No gap

Forces in eV/Ang:
  0 Au    0.07115   -0.03228   -0.03484
  1 Pd    0.04751    0.00013    0.01676
  2 Pd   -0.06220    0.02005   -0.00166
  3 Pd   -0.06781    0.02316    0.02161
  4 Pd    0.02012   -0.04498    0.01711
  5 Pd    0.01008   -0.00173    0.01363
  6 Au   -0.00341    0.00834    0.05953
  7 Pd    0.00252   -0.01873    0.01222
  8 Au   -0.00691    0.03361   -0.00794
  9 Pd   -0.03212   -0.01528   -0.02591
 10 Au   -0.03854   -0.00721   -0.09635
 11 Au    0.00477    0.04138   -0.04763
 12 Pd    0.03004    0.01663    0.01593
 13 Pd    0.02817    0.01596   -0.03250
 14 Pd    0.02069   -0.04793   -0.00640
 15 Pd    0.04751   -0.04427   -0.00089
 16 Pd    0.04029   -0.00052   -0.03029
 17 Pd    0.00961   -0.01606   -0.04210
 18 Au    0.01334    0.00236    0.04529
 19 Pd    0.02767    0.04524    0.04336
 20 Pd   -0.01360    0.00338    0.04264
 21 Pd    0.01343    0.00553    0.05202
 22 Pd   -0.01729   -0.00741   -0.01506
 23 Pd   -0.00574   -0.03217    0.00760
 24 Pd    0.00361    0.00055    0.02239
 25 Au   -0.03186    0.01245   -0.00778
 26 Pd   -0.03483    0.03352   -0.01363
 27 Pd    0.01434    0.00490    0.01737
 28 Pd   -0.00391   -0.00492    0.01066
 29 Pd   -0.01856    0.01806   -0.03420
 30 Pd    0.00858    0.00456   -0.07373
 31 Pd    0.00611   -0.00991    0.02279
 32 Au    0.02606   -0.02831    0.00939
 33 Pd    0.03558   -0.00925   -0.02899
 34 Pd    0.00688   -0.00803   -0.04389
 35 Pd   -0.03320    0.02739    0.03288
 36 Pd    0.00030   -0.00210    0.00806
 37 Pd   -0.06039   -0.00454    0.01275
 38 Pd   -0.05788    0.01900    0.05811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.307140    0.003096   10.080248    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090111    2.198099   10.119942    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599310    4.039507   10.868358    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801714    1.839014   10.861555    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.223796    3.670967   11.589898    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459718    1.465350   11.576688    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.913443    3.310671   12.527809    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.140714    1.094447   12.532465    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694496    2.935900   13.325475    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874655    0.714879   13.354989    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.416251    2.583449   14.156529    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598586    0.345034   14.157522    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094967    2.171824   15.028098    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300684   -0.001605   14.999213    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787486    1.825045   15.857343    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595073    4.045710   15.845645    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497731    1.467925   16.641450    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306035    3.665788   16.626515    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.259729    1.140635   17.557537    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018288    3.327441   17.567502    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.950910    0.704116   18.302931    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689357    2.914396   18.274056    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557207    0.373149   19.059916    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.341627    2.592029   19.046383    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888062    4.376726   10.099073    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.735104    6.559509    9.958810    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373713    6.229399   10.851805    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009468    5.836820   11.627788    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750734    5.532678   12.518331    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483600    5.141453   13.345087    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179678    4.776187   14.181543    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.687610    6.597895   15.005850    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.878813    4.409024   15.051875    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380529    6.217168   15.818306    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.078193    5.864620   16.606661    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802597    5.491771   17.574344    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476787    5.111391   18.269214    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.124154    4.771984   18.987334    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.844750    6.916802   18.978778    ( 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 07:29:00  -112.293519  -2.65
iter:   2 07:29:48  -115.326226  -2.47  -2.45
iter:   3 07:30:37  -112.142690  -2.83  -2.00
iter:   4 07:31:19  -111.978775  -3.59  -2.61
iter:   5 07:32:06  -111.959617c -4.27  -3.03
iter:   6 07:32:53  -111.958760c -4.78  -3.29
iter:   7 07:33:39  -111.956014c -5.09  -3.35
iter:   8 07:34:26  -111.955085c -5.03  -3.52
iter:   9 07:35:12  -111.955497c -5.57  -3.68
iter:  10 07:36:00  -111.954642c -5.72  -3.77
iter:  11 07:36:46  -111.954565c -5.76  -3.70
iter:  12 07:37:32  -111.954553c -6.37  -4.01c
iter:  13 07:38:18  -111.954520c -6.28  -4.00
iter:  14 07:39:14  -111.954454c -6.43  -4.12c
iter:  15 07:40:06  -111.954385c -6.77  -4.34c
iter:  16 07:40:51  -111.954474c -7.14  -4.46c
iter:  17 07:41:37  -111.954389c -7.28  -4.45c
iter:  18 07:42:22  -111.954419c -7.49c -4.54c

Converged after 18 iterations.

Dipole moment: (-0.695815, 0.847677, -0.017947) |e|*Ang

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

Kinetic:       -191.781155
Potential:      +26.219552
External:        +0.000000
XC:             +57.475960
Entropy (-ST):   -2.118301
Local:           -2.809625
--------------------------
Free energy:   -113.013569
Extrapolated:  -111.954419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42769    1.42061
  0   291     -0.39536    1.27919
  0   292     -0.36631    1.14061
  0   293     -0.33236    0.97181

  1   290     -0.38538    1.23258
  1   291     -0.36855    1.15154
  1   292     -0.34197    1.01986
  1   293     -0.32856    0.95285


Fermi level: -0.33800

No gap

Forces in eV/Ang:
  0 Au    0.01952   -0.01620   -0.01616
  1 Pd    0.02267    0.02412    0.00568
  2 Pd   -0.01649    0.00167    0.00910
  3 Pd   -0.02531    0.01900    0.03115
  4 Pd    0.01681   -0.00463    0.01631
  5 Pd    0.01384   -0.01425    0.00613
  6 Au    0.00795   -0.00649    0.00620
  7 Pd    0.01877   -0.00640   -0.00592
  8 Au   -0.01752    0.01492   -0.00727
  9 Pd   -0.01394   -0.00553    0.00542
 10 Au    0.01133    0.01191   -0.04183
 11 Au   -0.01825   -0.00094   -0.02596
 12 Pd   -0.00898    0.00431    0.01121
 13 Pd    0.02227    0.00729   -0.01872
 14 Pd    0.01690   -0.03313    0.01277
 15 Pd    0.02243   -0.01854    0.00788
 16 Pd    0.01840   -0.00303   -0.01930
 17 Pd    0.00900   -0.00709   -0.03292
 18 Au   -0.01739    0.00234    0.01675
 19 Pd   -0.00598    0.01358   -0.00346
 20 Pd   -0.01983    0.01541   -0.00089
 21 Pd    0.00834    0.00633    0.00313
 22 Pd    0.00222   -0.01633   -0.02472
 23 Pd    0.01559   -0.03179    0.00711
 24 Pd   -0.02905   -0.00669    0.01490
 25 Au   -0.02348    0.00480    0.01764
 26 Pd   -0.00927    0.00014    0.00744
 27 Pd    0.02307    0.01293    0.00689
 28 Pd   -0.00044   -0.00522    0.02220
 29 Pd    0.00437    0.02678   -0.02215
 30 Pd   -0.01467    0.01730   -0.04084
 31 Pd    0.00925   -0.01136    0.01471
 32 Au    0.02196   -0.00462    0.01583
 33 Pd    0.01346   -0.00606   -0.02491
 34 Pd   -0.00073   -0.00962    0.01004
 35 Pd   -0.02437    0.01553   -0.01316
 36 Pd   -0.00737   -0.00224   -0.02450
 37 Pd   -0.02404   -0.00531    0.01422
 38 Pd   -0.01327    0.01957    0.05476

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.312187    0.000340   10.077586    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094046    2.200607   10.121490    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595982    4.040352   10.868918    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797217    1.841796   10.865687    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.225065    3.669439   11.590368    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461018    1.463628   11.576085    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.914112    3.310438   12.531555    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142497    1.092879   12.531662    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.691857    2.938102   13.324963    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872220    0.714492   13.354589    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.416331    2.584718   14.148908    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597072    0.347123   14.152789    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095133    2.172812   15.030910    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304111   -0.000095   14.997035    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790312    1.820387   15.858855    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598708    4.042274   15.846526    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501684    1.467401   16.637909    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308002    3.663902   16.621048    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.259469    1.141512   17.561904    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.019021    3.330560   17.570272    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.948949    0.705486   18.304829    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690555    2.915110   18.276242    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556319    0.371228   19.056434    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342613    2.587949   19.047165    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885188    4.376008   10.101752    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.732200    6.559960    9.958946    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371711    6.230476   10.851618    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011505    5.838236   11.627741    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749945    5.531991   12.520988    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483649    5.144689   13.341699    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178508    4.778272   14.174994    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.688725    6.595993   15.009391    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.882638    4.407316   15.054666    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.383116    6.216030   15.814687    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.078814    5.863761   16.605846    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799462    5.494498   17.575692    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475558    5.110922   18.266963    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.118814    4.771261   18.988385    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.839464    6.918828   18.985556    ( 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 07:43:29  -112.133778  -3.30
iter:   2 07:44:14  -116.174307  -2.55  -2.54
iter:   3 07:44:59  -112.070391  -3.01  -1.94
iter:   4 07:45:44  -111.964035  -3.84  -2.73
iter:   5 07:46:31  -111.959170c -4.57  -3.34
iter:   6 07:47:15  -111.958711c -5.36  -3.56
iter:   7 07:48:01  -111.958470c -5.47  -3.71
iter:   8 07:48:45  -111.958417c -5.77  -3.90
iter:   9 07:49:31  -111.958546c -6.22  -3.96
iter:  10 07:50:16  -111.958184c -6.49  -4.12c
iter:  11 07:51:01  -111.958296c -6.56  -4.19c
iter:  12 07:51:47  -111.958262c -6.51  -4.32c
iter:  13 07:52:33  -111.958200c -7.18  -4.28c
iter:  14 07:53:19  -111.958181c -7.26  -4.47c
iter:  15 07:54:05  -111.958144c -7.22  -4.59c
iter:  16 07:54:50  -111.958203c -7.73c -4.86c

Converged after 16 iterations.

Dipole moment: (-0.654526, 0.818411, -0.014916) |e|*Ang

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

Kinetic:       -191.864530
Potential:      +26.291364
External:        +0.000000
XC:             +57.480124
Entropy (-ST):   -2.118028
Local:           -2.806147
--------------------------
Free energy:   -113.017217
Extrapolated:  -111.958203

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42751    1.41885
  0   291     -0.39531    1.27781
  0   292     -0.36712    1.14333
  0   293     -0.33210    0.96928

  1   290     -0.38545    1.23173
  1   291     -0.36875    1.15132
  1   292     -0.34267    1.02211
  1   293     -0.32887    0.95315


Fermi level: -0.33825

No gap

Forces in eV/Ang:
  0 Au   -0.00106   -0.00205   -0.01264
  1 Pd    0.00133    0.01214   -0.00035
  2 Pd   -0.00153    0.00082    0.00212
  3 Pd   -0.00106   -0.00080    0.01523
  4 Pd    0.00779    0.00731   -0.00670
  5 Pd    0.00393   -0.00654   -0.01238
  6 Au   -0.01053    0.00044    0.00471
  7 Pd    0.01528   -0.00180   -0.01359
  8 Au    0.00784    0.00463    0.00586
  9 Pd   -0.01501   -0.00513    0.01738
 10 Au    0.00955    0.00620   -0.01567
 11 Au    0.00083    0.00315   -0.01003
 12 Pd    0.00256   -0.00413    0.00754
 13 Pd    0.00596   -0.00039   -0.00240
 14 Pd    0.00462   -0.01295    0.01564
 15 Pd    0.01493   -0.01000   -0.00112
 16 Pd    0.01369   -0.00413   -0.01535
 17 Pd    0.00625    0.00442   -0.00811
 18 Au   -0.01345   -0.00208    0.01001
 19 Pd   -0.00396    0.00210    0.00480
 20 Pd   -0.00162    0.00968    0.00363
 21 Pd    0.00452    0.00219    0.00030
 22 Pd   -0.00629   -0.00958   -0.02241
 23 Pd    0.00036   -0.00623   -0.00071
 24 Pd   -0.01778    0.00082    0.00639
 25 Au   -0.00279   -0.00312    0.01822
 26 Pd   -0.00905   -0.00403   -0.00830
 27 Pd    0.00887    0.00539   -0.00516
 28 Pd    0.00402    0.00290    0.01152
 29 Pd   -0.00647    0.00756   -0.00874
 30 Pd    0.00986    0.01810   -0.01489
 31 Pd    0.00873   -0.00121    0.00987
 32 Au   -0.00558    0.00241    0.01888
 33 Pd    0.00658   -0.00614   -0.01291
 34 Pd    0.00266   -0.00328    0.01324
 35 Pd   -0.01066    0.00468    0.00284
 36 Pd   -0.00612   -0.00685   -0.01871
 37 Pd   -0.01607   -0.00494   -0.00039
 38 Pd   -0.01315    0.00367    0.03073

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.162    17.162   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.769    81.769   1.2% |
Hamiltonian:                                16.642     0.084   0.0% |
 Atomic:                                     6.054     4.782   0.1% |
  XC Correction:                             1.272     1.272   0.0% |
 Calculate atomic Hamiltonians:              5.866     5.866   0.1% |
 Communicate:                                0.029     0.029   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 4.558     4.558   0.1% |
LCAO initialization:                        61.585     0.494   0.0% |
 LCAO eigensolver:                           5.874     0.001   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.749     0.749   0.0% |
  Orbital Layouts:                           0.305     0.305   0.0% |
  Potential matrix:                          4.730     4.730   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              53.852    53.852   0.8% |
 Set positions (LCAO WFS):                   1.365     0.340   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.659     0.659   0.0% |
  ST tci:                                    0.283     0.283   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                0.641     0.641   0.0% |
Redistribute:                                0.235     0.235   0.0% |
SCF-cycle:                                6482.835   255.161   3.8% |-|
 Davidson:                                5447.808  1097.982  16.4% |------|
  Apply H:                                 558.209   547.831   8.2% |--|
   HMM T:                                   10.378    10.378   0.2% |
  Subspace diag:                           950.386     0.038   0.0% |
   calc_h_matrix:                          688.686   144.427   2.2% ||
    Apply H:                               544.259   533.845   8.0% |--|
     HMM T:                                 10.414    10.414   0.2% |
   diagonalize:                             25.301    25.301   0.4% |
   rotate_psi:                             236.360   236.360   3.5% ||
  calc. matrices:                         2031.059   932.199  13.9% |-----|
   Apply H:                               1098.860  1078.433  16.1% |-----|
    HMM T:                                  20.427    20.427   0.3% |
  diagonalize:                             378.056   378.056   5.6% |-|
  rotate_psi:                              432.116   432.116   6.5% |--|
 Density:                                  461.672     0.007   0.0% |
  Atomic density matrices:                   1.974     1.974   0.0% |
  Mix:                                     168.478   168.478   2.5% ||
  Multipole moments:                         0.123     0.123   0.0% |
  Pseudo density:                          291.090   291.083   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              298.031     1.773   0.0% |
  Atomic:                                   58.844    30.207   0.5% |
   XC Correction:                           28.636    28.636   0.4% |
  Calculate atomic Hamiltonians:           131.741   131.741   2.0% ||
  Communicate:                               2.507     2.507   0.0% |
  Poisson:                                   1.048     1.048   0.0% |
  XC 3D grid:                              102.118   102.118   1.5% ||
 Orthonormalize:                            20.163     0.003   0.0% |
  calc_s_matrix:                             3.051     3.051   0.0% |
  inverse-cholesky:                          0.471     0.471   0.0% |
  projections:                              11.473    11.473   0.2% |
  rotate_psi_s:                              5.165     5.165   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.258    36.258   0.5% |
-------------------------------------------------------------------
Total:                                              6697.130 100.0%

Memory usage: 916.82 MiB
Date: Mon Mar 27 07:55:04 2023
