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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 07:29:28 2023
Arch:   x86_64
Pid:    96546
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: -8007837.612181

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.30 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Au             Pd             Pd       
                PPd             Au             
           Pd             Au                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    APd                
        Au             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074480    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     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 07:31:07  -146.051227
iter:   2 07:31:43  -139.333838  -1.30  -1.20
iter:   3 07:32:19  -149.064792  -1.49  -1.25
iter:   4 07:32:55  -132.747105  -1.46  -1.21
iter:   5 07:33:30  -124.382380  -0.62  -1.31
iter:   6 07:34:05  -118.871130  -1.50  -1.65
iter:   7 07:34:40  -115.691232  -2.09  -1.80
iter:   8 07:35:17  -115.133175  -1.93  -1.83
iter:   9 07:35:53  -114.314620  -2.40  -1.89
iter:  10 07:36:28  -112.971036  -2.31  -1.94
iter:  11 07:37:03  -112.855819  -2.66  -2.07
iter:  12 07:37:40  -112.707984c -3.05  -2.19
iter:  13 07:38:17  -112.786026c -3.39  -2.24
iter:  14 07:38:52  -112.886947c -3.19  -2.25
iter:  15 07:39:27  -112.597592c -3.28  -2.28
iter:  16 07:40:01  -112.474626  -3.40  -2.39
iter:  17 07:40:37  -112.423057c -3.42  -2.68
iter:  18 07:41:13  -112.408258c -3.93  -2.80
iter:  19 07:41:48  -112.417723c -4.16  -2.97
iter:  20 07:42:22  -112.417703c -4.53  -2.99
iter:  21 07:42:58  -112.403767c -4.66  -2.91
iter:  22 07:43:35  -112.400590c -4.56  -3.17
iter:  23 07:44:11  -112.399632c -5.15  -3.23
iter:  24 07:44:47  -112.399821c -5.24  -3.33
iter:  25 07:45:21  -112.400623c -5.32  -3.42
iter:  26 07:45:57  -112.405352c -5.26  -3.53
iter:  27 07:46:33  -112.400321c -5.43  -3.17
iter:  28 07:47:09  -112.399757c -6.15  -3.67
iter:  29 07:47:43  -112.399745c -6.01  -3.71
iter:  30 07:48:19  -112.399611c -6.10  -3.88
iter:  31 07:48:56  -112.399628c -6.50  -4.01c
iter:  32 07:49:31  -112.399161c -6.16  -4.10c
iter:  33 07:50:07  -112.399638c -6.50  -3.71
iter:  34 07:50:42  -112.399321c -6.75  -4.19c
iter:  35 07:51:19  -112.399266c -7.00  -4.34c
iter:  36 07:51:56  -112.399196c -7.42c -4.53c

Converged after 36 iterations.

Dipole moment: (-1.128790, -0.448430, 0.106472) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -187.432430
Potential:      +18.502114
External:        +0.000000
XC:             +60.676640
Entropy (-ST):   -2.264420
Local:           -3.013310
--------------------------
Free energy:   -113.531405
Extrapolated:  -112.399196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41344    1.47277
  0   293     -0.37284    1.30100
  0   294     -0.36709    1.27466
  0   295     -0.33179    1.10501

  1   292     -0.40316    1.43191
  1   293     -0.36042    1.24354
  1   294     -0.33599    1.12573
  1   295     -0.32121    1.05242


Fermi level: -0.31071

No gap

Forces in eV/Ang:
  0 Pd    0.24785    0.13246    0.42083
  1 Au    0.00936   -0.04097   -0.08958
  2 Pd   -0.11756   -0.06180    0.10849
  3 Pd    0.17263    0.21301   -0.06426
  4 Pd   -0.24080   -0.24285   -0.24980
  5 Pd   -0.02098    0.24813   -0.23161
  6 Pd    0.03875   -0.01250   -0.14069
  7 Pd   -0.21593    0.05313    0.01916
  8 Pd    0.26636    0.07201   -0.08479
  9 Au   -0.15978    0.10459    0.18423
 10 Pd   -0.10561   -0.09031    0.11994
 11 Pd    0.09185    0.29557    0.33018
 12 Pd   -0.20794   -0.23746    0.11594
 13 Pd    0.09645    0.36733    0.12411
 14 Pd    0.12128    0.02004    0.01885
 15 Pd    0.09082   -0.02587    0.03810
 16 Pd    0.04300    0.04220   -0.01859
 17 Pd    0.01974   -0.06244    0.19015
 18 Pd    0.00518    0.15441    0.23958
 19 Pd   -0.05036    0.05915    0.35785
 20 Au   -0.08365    0.08663    0.42589
 21 Pd    0.10376    0.03349   -0.06984
 22 Pd    0.15015   -0.02234   -0.07585
 23 Pd    0.01419   -0.00956   -0.30005
 24 Pd    0.13275    0.02292    0.14648
 25 Pd   -0.08658   -0.18753   -0.05809
 26 Au    0.00460   -0.15615   -0.63532
 27 Au    0.05664   -0.06184   -0.63510
 28 Pd    0.08341   -0.11815   -0.07780
 29 Pd   -0.11995   -0.24909    0.20497
 30 Au   -0.27370   -0.05563    0.18807
 31 Pd   -0.03590   -0.00745   -0.06690
 32 Au    0.21834   -0.02927    0.06079
 33 Pd    0.03661   -0.04534   -0.03920
 34 Pd    0.02411    0.12767    0.33235
 35 Pd   -0.01269   -0.04141    0.34188
 36 Pd    0.07379   -0.20265   -0.05970
 37 Pd   -0.11179    0.02416   -0.47893
 38 Pd   -0.26366   -0.09205   -0.58764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304433    0.013246   10.111097    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.075416    2.194115   10.060056    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575644    4.023875   10.899088    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809830    1.853144   10.881813    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255568    3.639402   11.682484    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482718    1.490287   11.684303    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975772    3.296068   12.512620    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155472    1.104418   12.528606    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716620    2.938150   13.337436    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.879173    0.743196   13.364338    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371671    2.555550   14.177134    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596584    0.395926   14.198158    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053686    2.174466   14.995959    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289293    0.036733   14.996775    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804695    1.833847   15.805475    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596481    4.027468   15.807400    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489116    1.469695   16.620956    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281622    3.657442   16.641831    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177583    1.114547   17.465998    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966861    3.303232   17.477825    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.886786    0.741401   18.303854    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700359    2.934298   18.254282    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602415    0.364135   19.072905    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383651    2.563624   19.050485    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882588    4.398715   10.083662    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655487    6.575883   10.063205    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382692    6.212651   10.824707    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.080145    5.855714   11.643954    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775070    5.483714   12.518909    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472821    5.104251   13.366411    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.149695    4.757229   14.183946    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660556    6.593890   14.977674    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891147    4.393497   14.990444    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385892    6.223732   15.799670    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.076891    5.874665   16.656050    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765460    5.491388   17.476228    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492195    5.108895   18.255295    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165885    4.765208   19.032597    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.945531    6.951799   19.021727    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 07:52:50  -124.168791  -1.44
iter:   2 07:53:26  -188.008806  -0.83  -1.69
iter:   3 07:54:03  -120.996059  -1.49  -1.28
iter:   4 07:54:39  -114.265770  -1.99  -1.86
iter:   5 07:55:15  -113.126409  -2.59  -2.23
iter:   6 07:55:52  -113.046096  -3.34  -2.39
iter:   7 07:56:28  -112.882897c -2.77  -2.41
iter:   8 07:57:05  -112.706358  -3.70  -2.47
iter:   9 07:57:41  -112.666830c -3.79  -2.70
iter:  10 07:58:17  -112.660911c -3.72  -2.82
iter:  11 07:58:53  -112.650798c -4.34  -2.96
iter:  12 07:59:29  -112.653256c -4.70  -3.08
iter:  13 08:00:05  -112.649508c -5.07  -3.01
iter:  14 08:00:42  -112.644960c -4.50  -3.15
iter:  15 08:01:18  -112.645475c -4.82  -3.36
iter:  16 08:01:55  -112.645147c -5.47  -3.43
iter:  17 08:02:32  -112.644367c -5.15  -3.51
iter:  18 08:03:07  -112.644284c -5.45  -3.77
iter:  19 08:03:41  -112.644319c -5.97  -3.92
iter:  20 08:04:14  -112.644009c -6.17  -3.99
iter:  21 08:04:46  -112.644607c -6.38  -4.18c
iter:  22 08:05:19  -112.643945c -6.68  -4.01c
iter:  23 08:05:50  -112.643957c -6.84  -4.30c
iter:  24 08:06:22  -112.644013c -7.17  -4.33c
iter:  25 08:06:55  -112.644081c -7.05  -4.46c
iter:  26 08:07:43  -112.644125c -7.22  -4.65c
iter:  27 08:08:25  -112.644309c -7.52c -4.82c

Converged after 27 iterations.

Dipole moment: (-1.242569, -1.934152, 0.283990) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -190.345540
Potential:      +20.818476
External:        +0.000000
XC:             +61.022991
Entropy (-ST):   -2.263112
Local:           -3.008680
--------------------------
Free energy:   -113.775864
Extrapolated:  -112.644309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41977    1.46625
  0   293     -0.38294    1.31053
  0   294     -0.37165    1.25867
  0   295     -0.34048    1.10839

  1   292     -0.40997    1.42706
  1   293     -0.36746    1.23902
  1   294     -0.34109    1.11139
  1   295     -0.32885    1.05062


Fermi level: -0.31872

No gap

Forces in eV/Ang:
  0 Pd    0.20250    0.14721    0.11763
  1 Au    0.09254   -0.01677   -0.05063
  2 Pd   -0.01030    0.03148   -0.00865
  3 Pd    0.04238    0.00905    0.00268
  4 Pd   -0.09383   -0.02032   -0.10996
  5 Pd   -0.08844    0.01449   -0.11996
  6 Pd   -0.08840    0.05067    0.04889
  7 Pd   -0.06284    0.05920    0.07923
  8 Pd    0.03593   -0.04776   -0.00732
  9 Au    0.09804   -0.03968   -0.08275
 10 Pd   -0.01105   -0.00217    0.04645
 11 Pd    0.03401   -0.05877   -0.09842
 12 Pd   -0.02430    0.07284    0.11658
 13 Pd   -0.04895   -0.10179    0.01947
 14 Pd   -0.04148    0.00906    0.13187
 15 Pd    0.04104    0.01831    0.07936
 16 Pd    0.02526    0.00098    0.04252
 17 Pd    0.05291   -0.04175   -0.02963
 18 Pd    0.14515    0.06293    0.13548
 19 Pd    0.05114    0.00349    0.17455
 20 Au    0.00218    0.00071    0.22091
 21 Pd    0.01937   -0.01882   -0.03198
 22 Pd   -0.06928    0.04783   -0.06330
 23 Pd   -0.01661   -0.00225   -0.11500
 24 Pd    0.12309   -0.06881   -0.02044
 25 Pd    0.04514   -0.02988    0.02162
 26 Au   -0.03599    0.00205   -0.18753
 27 Au   -0.26962   -0.10978   -0.00322
 28 Pd   -0.04735    0.01963    0.02814
 29 Pd    0.04043    0.04971   -0.04773
 30 Au    0.13765    0.03170   -0.08865
 31 Pd    0.01240    0.00337    0.16253
 32 Au   -0.11196   -0.00656    0.05322
 33 Pd   -0.07652    0.05419    0.08316
 34 Pd    0.08129   -0.01455   -0.14739
 35 Pd    0.06246   -0.02480    0.17991
 36 Pd   -0.01010   -0.03270   -0.04697
 37 Pd   -0.09982   -0.01162   -0.17674
 38 Pd   -0.13948   -0.03040   -0.24489

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334451    0.033888   10.135379    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086566    2.191123   10.051867    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571522    4.026061   10.900750    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.819098    1.859478   10.880540    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238544    3.631000   11.663336    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471765    1.498131   11.664425    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966301    3.301736   12.514909    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142719    1.112716   12.538427    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727445    2.934296   13.334477    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.886788    0.741101   13.359131    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367756    2.553061   14.185579    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602868    0.396301   14.194711    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.045678    2.177189   15.012579    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285903    0.033805   15.002141    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802800    1.835411   15.821498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603569    4.028989   15.817704    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493160    1.470854   16.625513    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288352    3.650974   16.643036    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194835    1.125789   17.487906    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971649    3.305107   17.507265    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.884975    0.743627   18.340446    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705210    2.932906   18.248782    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.597954    0.369225   19.063562    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382043    2.563122   19.029500    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900392    4.391164   10.084872    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658672    6.567721   10.064319    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.378560    6.209032   10.786874    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.049736    5.841234   11.627871    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771546    5.483109   12.520305    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.474625    5.103957   13.365848    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.159167    4.759593   14.178138    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661131    6.594103   14.995194    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.883337    4.391999   14.998225    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377770    6.229005   15.808512    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087077    5.876105   16.646878    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772515    5.487438   17.505906    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492827    5.100027   18.248278    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151344    4.764435   18.999904    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.922557    6.945936   18.978307    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 08:09:15  -116.287912  -1.93
iter:   2 08:09:47  -146.810272  -1.34  -1.92
iter:   3 08:10:18  -116.258202  -1.96  -1.49
iter:   4 08:10:50  -113.116609  -2.41  -2.06
iter:   5 08:11:22  -112.812255  -3.15  -2.50
iter:   6 08:11:55  -112.834120  -3.52  -2.72
iter:   7 08:12:27  -112.744846c -4.00  -2.66
iter:   8 08:12:58  -112.739957c -4.58  -2.97
iter:   9 08:13:30  -112.733053c -4.19  -3.02
iter:  10 08:14:03  -112.730920c -4.76  -3.24
iter:  11 08:14:35  -112.730391c -5.27  -3.34
iter:  12 08:15:13  -112.738748c -5.03  -3.42
iter:  13 08:15:52  -112.729220c -5.01  -3.07
iter:  14 08:16:43  -112.728691c -5.28  -3.62
iter:  15 08:17:35  -112.728741c -5.77  -3.66
iter:  16 08:18:18  -112.728588c -6.01  -3.80
iter:  17 08:18:59  -112.728613c -5.89  -3.98
iter:  18 08:19:40  -112.728739c -6.22  -4.09c
iter:  19 08:20:20  -112.728127c -6.54  -4.13c
iter:  20 08:21:02  -112.728393c -6.91  -4.04c
iter:  21 08:21:43  -112.728340c -6.99  -4.44c
iter:  22 08:22:24  -112.728328c -7.22  -4.50c
iter:  23 08:23:05  -112.728369c -7.41c -4.53c

Converged after 23 iterations.

Dipole moment: (-1.394342, -2.363943, 0.337392) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -190.734038
Potential:      +21.028393
External:        +0.000000
XC:             +61.109821
Entropy (-ST):   -2.252658
Local:           -3.006216
--------------------------
Free energy:   -113.854698
Extrapolated:  -112.728369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42557    1.45711
  0   293     -0.39181    1.31389
  0   294     -0.37707    1.24599
  0   295     -0.35055    1.11800

  1   292     -0.41402    1.41022
  1   293     -0.37296    1.22658
  1   294     -0.34981    1.11431
  1   295     -0.33543    1.04289


Fermi level: -0.32684

No gap

Forces in eV/Ang:
  0 Pd    0.10390    0.06387    0.05981
  1 Au    0.12659    0.03189    0.01252
  2 Pd    0.02041    0.05285   -0.03167
  3 Pd   -0.03532   -0.03333    0.00318
  4 Pd   -0.04059   -0.00397   -0.05156
  5 Pd   -0.02737   -0.07621   -0.05103
  6 Pd   -0.04122   -0.02201    0.03278
  7 Pd   -0.00201    0.00689    0.10860
  8 Pd   -0.06708   -0.00471    0.07713
  9 Au    0.02848   -0.00956   -0.00041
 10 Pd    0.02299    0.04648   -0.00943
 11 Pd   -0.02976   -0.07948   -0.09910
 12 Pd    0.06196    0.01225    0.03963
 13 Pd    0.01039   -0.08192   -0.01334
 14 Pd   -0.06318   -0.01630    0.04430
 15 Pd   -0.03645    0.01257   -0.02545
 16 Pd    0.01884   -0.04836   -0.03122
 17 Pd    0.04987    0.01907   -0.16430
 18 Pd    0.13945    0.00657    0.01578
 19 Pd    0.07986    0.00713    0.09557
 20 Au    0.00977   -0.00356    0.15158
 21 Pd   -0.02362   -0.02770    0.02655
 22 Pd   -0.10210    0.02908   -0.03574
 23 Pd   -0.02554    0.00450    0.00447
 24 Pd    0.03169   -0.01336   -0.00790
 25 Pd    0.05166    0.03301    0.03621
 26 Au   -0.04073    0.01365   -0.09755
 27 Au   -0.09758   -0.03542   -0.01207
 28 Pd   -0.08794    0.06249    0.06781
 29 Pd    0.06140    0.08396   -0.04446
 30 Au   -0.01761    0.01055   -0.06104
 31 Pd   -0.00096    0.01126    0.10111
 32 Au    0.02998   -0.04111    0.06188
 33 Pd   -0.00596    0.02228   -0.00045
 34 Pd    0.01919   -0.04991   -0.23939
 35 Pd    0.04527   -0.02520    0.06800
 36 Pd   -0.02696    0.02813    0.00043
 37 Pd   -0.06743    0.01319   -0.03295
 38 Pd   -0.07529   -0.00253   -0.02319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368356    0.055357   10.162741    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.111646    2.194139   10.048698    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.570917    4.034319   10.898335    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820562    1.860650   10.879383    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.220499    3.622512   11.642466    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462246    1.493798   11.643627    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956268    3.300551   12.518695    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133080    1.118378   12.560247    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726181    2.933079   13.343904    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891920    0.740453   13.359913    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367853    2.557761   14.189868    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602512    0.388962   14.183175    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048376    2.176269   15.028161    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287694    0.025849   15.004523    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794056    1.833870   15.835896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602493    4.031205   15.818887    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498656    1.464449   16.622276    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299540    3.650062   16.620864    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224570    1.134432   17.504168    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985518    3.308071   17.541478    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.884289    0.745529   18.387829    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705394    2.928487   18.249353    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582420    0.375685   19.052495    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377541    2.563447   19.015811    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.915529    4.386110   10.086661    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666760    6.566126   10.069538    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.370381    6.206921   10.743901    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.021858    5.828187   11.608010    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757525    5.490694   12.530304    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483070    5.112834   13.362078    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.155893    4.761354   14.169144    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660620    6.595848   15.017761    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.888352    4.384344   15.012476    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373866    6.234078   15.811677    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095020    5.871038   16.610692    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782566    5.481005   17.535597    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490109    5.097091   18.244226    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.132360    4.766589   18.972076    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.896012    6.941374   18.945426    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 08:24:06  -114.620662  -1.94
iter:   2 08:24:48  -134.783436  -1.64  -2.08
iter:   3 08:25:29  -114.634265  -2.19  -1.59
iter:   4 08:26:10  -112.873976  -2.68  -2.16
iter:   5 08:26:51  -112.812702  -3.42  -2.72
iter:   6 08:27:33  -112.800697c -4.08  -2.88
iter:   7 08:28:15  -112.793241c -4.34  -2.96
iter:   8 08:28:56  -112.787764c -4.13  -3.06
iter:   9 08:29:37  -112.794321c -4.82  -3.26
iter:  10 08:30:19  -112.786185c -5.04  -3.18
iter:  11 08:31:00  -112.786479c -5.36  -3.38
iter:  12 08:31:42  -112.784373c -4.84  -3.49
iter:  13 08:32:24  -112.784280c -5.57  -3.62
iter:  14 08:33:05  -112.784084c -5.95  -3.74
iter:  15 08:33:46  -112.784053c -5.87  -3.81
iter:  16 08:34:27  -112.784476c -6.03  -4.09c
iter:  17 08:35:10  -112.783936c -6.62  -4.13c
iter:  18 08:35:51  -112.784179c -6.82  -4.09c
iter:  19 08:36:31  -112.784267c -7.00  -4.31c
iter:  20 08:37:13  -112.784222c -6.98  -4.37c
iter:  21 08:37:55  -112.784289c -7.11  -4.48c
iter:  22 08:38:38  -112.784293c -7.53c -4.72c

Converged after 22 iterations.

Dipole moment: (-1.290231, -2.719938, 0.378550) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.993488
Potential:      +22.024551
External:        +0.000000
XC:             +61.291244
Entropy (-ST):   -2.234682
Local:           -2.989258
--------------------------
Free energy:   -113.901634
Extrapolated:  -112.784293

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43568    1.45379
  0   293     -0.40515    1.32464
  0   294     -0.38519    1.23270
  0   295     -0.36477    1.13412

  1   292     -0.41944    1.38703
  1   293     -0.38212    1.21814
  1   294     -0.36006    1.11095
  1   295     -0.34493    1.03571


Fermi level: -0.33778

No gap

Forces in eV/Ang:
  0 Pd    0.01470    0.00010   -0.00836
  1 Au    0.07325    0.04958    0.04705
  2 Pd   -0.00857    0.00912    0.02381
  3 Pd   -0.01520   -0.02111    0.02522
  4 Pd    0.02105   -0.00931   -0.00966
  5 Pd   -0.00895   -0.05791    0.04280
  6 Pd   -0.00182   -0.00174    0.03977
  7 Pd    0.02858   -0.00654    0.04803
  8 Pd   -0.04395    0.02977    0.01340
  9 Au   -0.01749   -0.01592    0.04259
 10 Pd   -0.01581    0.00282   -0.06703
 11 Pd   -0.01901   -0.00916   -0.07023
 12 Pd    0.07989    0.00515   -0.02029
 13 Pd    0.01675   -0.02603   -0.03691
 14 Pd   -0.01251   -0.06514    0.02332
 15 Pd   -0.00411   -0.02029   -0.02557
 16 Pd    0.02177   -0.01159   -0.05115
 17 Pd   -0.01481    0.00576   -0.05410
 18 Pd    0.00920   -0.01063   -0.03201
 19 Pd    0.03144    0.03032    0.02218
 20 Au   -0.00353   -0.00300    0.07354
 21 Pd   -0.00777   -0.01851    0.04934
 22 Pd   -0.02534   -0.01596   -0.02196
 23 Pd   -0.00376    0.01007   -0.00084
 24 Pd   -0.01659    0.04959    0.02052
 25 Pd    0.01285    0.05982    0.04969
 26 Au    0.00268    0.00769   -0.01559
 27 Au    0.02384   -0.01338    0.00644
 28 Pd   -0.04278    0.02296    0.04547
 29 Pd   -0.03679    0.05046   -0.05209
 30 Au    0.02139   -0.02740   -0.10950
 31 Pd    0.01646   -0.00581    0.03746
 32 Au    0.01440   -0.03520    0.01659
 33 Pd   -0.00085    0.01014   -0.02656
 34 Pd   -0.00622   -0.02230   -0.06187
 35 Pd   -0.01422    0.00799   -0.01145
 36 Pd   -0.01817    0.01445    0.00574
 37 Pd   -0.01820    0.03624    0.00153
 38 Pd   -0.03916   -0.00004    0.05613

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.379224    0.061246   10.169485    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.125702    2.200254   10.052875    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569037    4.036786   10.901340    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820363    1.859415   10.882039    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.217924    3.618615   11.635418    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458402    1.487470   11.643010    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953528    3.300810   12.524132    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133226    1.119498   12.570576    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.722417    2.936263   13.346411    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891088    0.738363   13.365045    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365233    2.558314   14.183485    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601053    0.387415   14.173102    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057238    2.176598   15.030160    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289820    0.021890   15.001218    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791258    1.825839   15.842826    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602860    4.029154   15.817211    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502716    1.462306   16.615998    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300195    3.649740   16.611481    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232127    1.136045   17.505708    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991892    3.312591   17.553474    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883364    0.745882   18.409081    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705255    2.925462   18.254723    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576800    0.375222   19.046896    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376256    2.564657   19.010582    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.918096    4.390633   10.089903    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669729    6.571908   10.076441    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.369030    6.206804   10.729858    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.017214    5.822774   11.602658    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749948    5.494320   12.537382    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479736    5.119804   13.355461    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.158606    4.758398   14.154024    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662567    6.595398   15.027632    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.890391    4.378642   15.017662    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372299    6.236604   15.809835    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096678    5.867983   16.597358    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783099    5.480491   17.542779    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487699    5.096966   18.243382    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.125371    4.771332   18.963301    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.884011    6.939812   18.941142    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 08:39:38  -112.972011  -2.74
iter:   2 08:40:18  -116.685977  -2.58  -2.55
iter:   3 08:41:00  -112.875393  -2.98  -1.95
iter:   4 08:41:43  -112.803362  -3.78  -2.80
iter:   5 08:42:22  -112.801222c -4.62  -3.23
iter:   6 08:42:59  -112.799989c -4.93  -3.31
iter:   7 08:43:39  -112.799439c -4.92  -3.44
iter:   8 08:44:18  -112.800491c -5.32  -3.62
iter:   9 08:44:56  -112.799026c -5.78  -3.71
iter:  10 08:45:34  -112.799436c -5.78  -3.75
iter:  11 08:46:13  -112.799288c -5.88  -3.93
iter:  12 08:46:53  -112.798963c -6.37  -3.99
iter:  13 08:47:35  -112.799027c -6.60  -4.14c
iter:  14 08:48:15  -112.798865c -6.68  -4.19c
iter:  15 08:48:54  -112.798739c -6.76  -4.40c
iter:  16 08:49:34  -112.798973c -7.20  -4.45c
iter:  17 08:50:16  -112.798764c -7.43c -4.42c

Converged after 17 iterations.

Dipole moment: (-1.214106, -2.767260, 0.382300) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.744472
Potential:      +21.765328
External:        +0.000000
XC:             +61.266350
Entropy (-ST):   -2.229128
Local:           -2.971406
--------------------------
Free energy:   -113.913329
Extrapolated:  -112.798764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43829    1.45333
  0   293     -0.40896    1.32947
  0   294     -0.38695    1.22813
  0   295     -0.36807    1.13692

  1   292     -0.42092    1.38171
  1   293     -0.38464    1.21713
  1   294     -0.36197    1.10688
  1   295     -0.34628    1.02882


Fermi level: -0.34051

No gap

Forces in eV/Ang:
  0 Pd   -0.00807    0.00989   -0.01598
  1 Au    0.02433    0.03156    0.04218
  2 Pd   -0.01140   -0.00157    0.02490
  3 Pd    0.00261    0.00340    0.03000
  4 Pd    0.01110   -0.01448   -0.00914
  5 Pd    0.00990   -0.01924    0.03371
  6 Pd    0.03499   -0.02234    0.00735
  7 Pd    0.02473    0.00248   -0.00992
  8 Pd   -0.03275    0.01061    0.00278
  9 Au   -0.00720    0.00105    0.01978
 10 Pd    0.00023    0.01174   -0.04832
 11 Pd   -0.01105   -0.00289   -0.02875
 12 Pd    0.01280    0.00331   -0.00246
 13 Pd    0.01203    0.00684   -0.01437
 14 Pd    0.01885   -0.02493    0.02948
 15 Pd   -0.00519   -0.02348   -0.00924
 16 Pd    0.00452   -0.00329   -0.03631
 17 Pd   -0.00001    0.00928   -0.03936
 18 Pd   -0.02552   -0.01055   -0.02665
 19 Pd   -0.00086    0.01005   -0.00360
 20 Au   -0.02128    0.00558    0.02779
 21 Pd    0.00098   -0.00573    0.01407
 22 Pd    0.00528   -0.01415   -0.02573
 23 Pd    0.00486    0.00248   -0.01087
 24 Pd   -0.00344    0.04004    0.01912
 25 Pd    0.00369    0.03898    0.04146
 26 Au    0.01201   -0.01373    0.00973
 27 Au    0.03571    0.01027   -0.01720
 28 Pd   -0.00881   -0.00025    0.02316
 29 Pd   -0.01133    0.00515   -0.02485
 30 Au   -0.03232   -0.01293   -0.03261
 31 Pd   -0.00444   -0.01964    0.02652
 32 Au    0.02011   -0.01655    0.01856
 33 Pd    0.02174   -0.02406   -0.03813
 34 Pd   -0.01769   -0.00965   -0.00839
 35 Pd   -0.02409    0.01254   -0.02177
 36 Pd   -0.01961    0.00078   -0.00794
 37 Pd   -0.00225    0.02147    0.00326
 38 Pd   -0.00934   -0.00083    0.03389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.383060    0.065739   10.170232    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.134292    2.206555   10.059856    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566740    4.037593   10.905771    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821023    1.859625   10.887225    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.217927    3.615142   11.631004    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457964    1.482874   11.646670    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957084    3.297995   12.527212    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136331    1.120698   12.572926    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716775    2.938355   13.347576    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.890613    0.737588   13.368784    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364426    2.560225   14.174939    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599267    0.386002   14.165071    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061531    2.177756   15.031421    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291828    0.020856   14.998317    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792805    1.819908   15.850319    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602512    4.025279   15.815999    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504799    1.461151   16.609155    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300895    3.650676   16.602548    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231971    1.135524   17.503435    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994140    3.315426   17.558071    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.879989    0.746820   18.421443    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705507    2.923555   18.258102    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575257    0.373445   19.040908    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376425    2.565359   19.006467    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.919424    4.397236   10.093496    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671561    6.579067   10.084745    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.370047    6.204763   10.725404    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.018747    5.821741   11.598420    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745958    5.495562   12.543145    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477504    5.123063   13.349477    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.155717    4.755909   14.144071    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662577    6.592428   15.035861    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.893087    4.374444   15.022427    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374399    6.234278   15.804388    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095268    5.865514   16.590770    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780297    5.481934   17.543316    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484015    5.096774   18.241572    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122073    4.775785   18.959634    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.877850    6.938964   18.942699    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 08:51:16  -112.979428  -3.00
iter:   2 08:51:50  -116.997406  -2.55  -2.54
iter:   3 08:52:26  -112.865628  -2.98  -1.94
iter:   4 08:53:03  -112.807698  -3.85  -2.87
iter:   5 08:53:39  -112.806861c -4.80  -3.39
iter:   6 08:54:16  -112.806061c -5.22  -3.42
iter:   7 08:54:52  -112.805576c -5.13  -3.55
iter:   8 08:55:29  -112.805962c -5.55  -3.66
iter:   9 08:56:07  -112.805635c -6.14  -3.89
iter:  10 08:56:43  -112.806068c -5.84  -3.94
iter:  11 08:57:21  -112.805810c -6.24  -3.99
iter:  12 08:57:58  -112.805553c -6.57  -4.11c
iter:  13 08:58:35  -112.805606c -6.95  -4.29c
iter:  14 08:59:12  -112.805361c -6.84  -4.31c
iter:  15 08:59:48  -112.805437c -7.38  -4.62c
iter:  16 09:00:25  -112.805309c -7.40  -4.65c
iter:  17 09:01:02  -112.805400c -7.75c -4.63c

Converged after 17 iterations.

Dipole moment: (-1.109202, -2.941303, 0.400324) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.295379
Potential:      +21.393277
External:        +0.000000
XC:             +61.190429
Entropy (-ST):   -2.227193
Local:           -2.980130
--------------------------
Free energy:   -113.918997
Extrapolated:  -112.805400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43885    1.45240
  0   293     -0.41048    1.33272
  0   294     -0.38827    1.23060
  0   295     -0.36868    1.13603

  1   292     -0.42144    1.38052
  1   293     -0.38567    1.21823
  1   294     -0.36237    1.10493
  1   295     -0.34530    1.01994


Fermi level: -0.34131

No gap

Forces in eV/Ang:
  0 Pd    0.00207    0.02249   -0.01733
  1 Au   -0.00986    0.01161    0.00243
  2 Pd   -0.00379   -0.00293    0.01221
  3 Pd    0.02523    0.00633    0.01121
  4 Pd    0.00210   -0.00490   -0.01825
  5 Pd    0.00786    0.00640    0.01430
  6 Pd    0.02058    0.01137    0.01813
  7 Pd    0.00610   -0.00192   -0.01218
  8 Pd    0.00406   -0.00452    0.01670
  9 Au    0.00043   -0.00216    0.04114
 10 Pd   -0.00907   -0.00390   -0.01921
 11 Pd    0.00524    0.00678   -0.00162
 12 Pd   -0.00521   -0.00765    0.00968
 13 Pd   -0.00512    0.00806   -0.00158
 14 Pd    0.00986   -0.01815    0.01878
 15 Pd    0.01076   -0.01588   -0.00570
 16 Pd    0.00714    0.00151   -0.02794
 17 Pd   -0.00339   -0.00065   -0.00400
 18 Pd   -0.02809   -0.00119   -0.00640
 19 Pd   -0.01946   -0.00929    0.00133
 20 Au   -0.02028    0.00709    0.00172
 21 Pd    0.00093   -0.00139    0.00730
 22 Pd    0.00489   -0.00442   -0.02623
 23 Pd    0.00854    0.00115   -0.02180
 24 Pd    0.01477    0.02883    0.00436
 25 Pd   -0.00191    0.01114    0.01900
 26 Au    0.01209   -0.01805    0.01004
 27 Au    0.02451    0.00552   -0.00932
 28 Pd    0.00475   -0.00089    0.01935
 29 Pd   -0.01391   -0.01430    0.00254
 30 Au    0.00256    0.00304   -0.00636
 31 Pd    0.00411   -0.00599    0.01239
 32 Au   -0.01360   -0.00227    0.01068
 33 Pd    0.00114   -0.01998   -0.02234
 34 Pd   -0.00823    0.00309    0.00040
 35 Pd   -0.01903    0.00750   -0.00411
 36 Pd   -0.00780   -0.00507   -0.01674
 37 Pd   -0.00754    0.00062   -0.00606
 38 Pd   -0.00146    0.00571    0.00381

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.033    18.033   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     75.147    75.147   1.4% ||
Hamiltonian:                                11.322     0.064   0.0% |
 Atomic:                                     1.392     0.554   0.0% |
  XC Correction:                             0.838     0.838   0.0% |
 Calculate atomic Hamiltonians:              5.892     5.892   0.1% |
 Communicate:                                0.057     0.057   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 3.876     3.876   0.1% |
LCAO initialization:                        55.121     0.342   0.0% |
 LCAO eigensolver:                           4.564     0.001   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.529     0.529   0.0% |
  Orbital Layouts:                           0.297     0.297   0.0% |
  Potential matrix:                          3.660     3.660   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              49.162    49.162   0.9% |
 Set positions (LCAO WFS):                   1.052     0.274   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.504     0.504   0.0% |
  ST tci:                                    0.211     0.211   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.346     0.346   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                5317.665   265.609   4.8% |-|
 Davidson:                                4335.250   804.207  14.6% |-----|
  Apply H:                                 431.483   421.400   7.7% |--|
   HMM T:                                   10.084    10.084   0.2% |
  Subspace diag:                           754.961     0.036   0.0% |
   calc_h_matrix:                          553.385   118.552   2.2% ||
    Apply H:                               434.833   424.191   7.7% |--|
     HMM T:                                 10.643    10.643   0.2% |
   diagonalize:                             24.344    24.344   0.4% |
   rotate_psi:                             177.196   177.196   3.2% ||
  calc. matrices:                         1619.018   758.748  13.8% |-----|
   Apply H:                                860.270   840.053  15.3% |-----|
    HMM T:                                  20.217    20.217   0.4% |
  diagonalize:                             381.283   381.283   6.9% |--|
  rotate_psi:                              344.297   344.297   6.3% |--|
 Density:                                  440.351     0.006   0.0% |
  Atomic density matrices:                   1.481     1.481   0.0% |
  Mix:                                     173.121   173.121   3.1% ||
  Multipole moments:                         0.099     0.099   0.0% |
  Pseudo density:                          265.644   265.638   4.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              261.114     1.491   0.0% |
  Atomic:                                   36.944    18.330   0.3% |
   XC Correction:                           18.614    18.614   0.3% |
  Calculate atomic Hamiltonians:           130.887   130.887   2.4% ||
  Communicate:                               1.656     1.656   0.0% |
  Poisson:                                   0.907     0.907   0.0% |
  XC 3D grid:                               89.228    89.228   1.6% ||
 Orthonormalize:                            15.341     0.002   0.0% |
  calc_s_matrix:                             2.692     2.692   0.0% |
  inverse-cholesky:                          0.303     0.303   0.0% |
  projections:                               8.333     8.333   0.2% |
  rotate_psi_s:                              4.011     4.011   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.240    28.240   0.5% |
-------------------------------------------------------------------
Total:                                              5505.898 100.0%

Memory usage: 925.14 MiB
Date: Mon Mar 27 09:01:14 2023
