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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 06:49:22 2023
Arch:   x86_64
Pid:    78104
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: 172.66 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      Au     Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                APd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Au             Pd          
              Pd      Pd    PPd                
        Pd             Pd             Pd       
                PAu    Au       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 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     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 Pd     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 Au     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 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 06:51:03  -144.489265
iter:   2 06:51:40  -134.831555  -1.31  -1.20
iter:   3 06:52:24  -129.502052  -1.54  -1.27
iter:   4 06:52:57  -138.513474  -0.65  -1.31
iter:   5 06:53:34  -119.461826  -1.22  -1.46
iter:   6 06:54:10  -114.889872  -1.96  -1.75
iter:   7 06:54:58  -115.127770  -2.09  -1.80
iter:   8 06:55:41  -112.662746  -2.52  -1.82
iter:   9 06:56:26  -112.200956  -2.57  -1.96
iter:  10 06:57:06  -112.169294  -2.57  -2.05
iter:  11 06:58:04  -111.931169c -2.98  -2.15
iter:  12 06:58:45  -111.856308  -2.91  -2.24
iter:  13 06:59:38  -111.690451c -2.99  -2.30
iter:  14 07:00:18  -111.585786c -3.23  -2.40
iter:  15 07:01:30  -111.546098c -3.86  -2.49
iter:  16 07:02:43  -111.531785c -3.48  -2.57
iter:  17 07:03:38  -111.524616c -3.87  -2.70
iter:  18 07:04:30  -111.521378c -4.28  -2.74
iter:  19 07:05:15  -111.531979c -4.28  -2.81
iter:  20 07:06:01  -111.519014c -4.39  -2.83
iter:  21 07:06:53  -111.521409c -4.97  -3.03
iter:  22 07:07:49  -111.515395c -4.57  -3.08
iter:  23 07:08:41  -111.514866c -4.84  -3.45
iter:  24 07:09:31  -111.514380c -5.83  -3.67
iter:  25 07:10:26  -111.514286c -5.99  -3.78
iter:  26 07:11:19  -111.514567c -5.90  -3.91
iter:  27 07:12:09  -111.514336c -6.37  -3.83
iter:  28 07:12:54  -111.514417c -6.66  -4.10c
iter:  29 07:13:41  -111.514478c -6.82  -4.23c
iter:  30 07:14:35  -111.514528c -7.36  -4.33c
iter:  31 07:15:25  -111.514554c -7.23  -4.37c
iter:  32 07:16:13  -111.514564c -7.56c -4.45c

Converged after 32 iterations.

Dipole moment: (-0.119496, -0.575393, 0.129449) |e|*Ang

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

Kinetic:       -180.953659
Potential:      +17.248635
External:        +0.000000
XC:             +56.079411
Entropy (-ST):   -2.173495
Local:           -2.802204
--------------------------
Free energy:   -112.601312
Extrapolated:  -111.514564

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37914    1.36839
  0   291     -0.35844    1.27575
  0   292     -0.34317    1.20381
  0   293     -0.32180    1.09954

  1   290     -0.37320    1.34246
  1   291     -0.35793    1.27339
  1   292     -0.33593    1.16890
  1   293     -0.31105    1.04610


Fermi level: -0.30182

No gap

Forces in eV/Ang:
  0 Au    0.12631   -0.19375   -0.16542
  1 Pd    0.26408    0.14064    0.25343
  2 Pd   -0.04075    0.21854    0.06221
  3 Pd   -0.14210    0.09530    0.05783
  4 Pd    0.03684    0.38319   -0.40033
  5 Au   -0.50532    0.00947   -0.83088
  6 Pd    0.05621    0.15987   -0.04981
  7 Au    0.48353    0.11804   -0.15028
  8 Pd   -0.30025    0.01012   -0.08413
  9 Pd    0.17101   -0.02975    0.11652
 10 Au    0.02243    0.34774    0.20208
 11 Pd   -0.38541   -0.21959    0.15455
 12 Pd    0.31668    0.12586    0.17357
 13 Au    0.09224   -0.23276    0.09738
 14 Pd   -0.17965   -0.14122   -0.02903
 15 Au   -0.17539    0.13559    0.14074
 16 Pd   -0.07421    0.11577    0.05757
 17 Pd    0.17590   -0.10965    0.28625
 18 Pd    0.33644    0.29525    0.40903
 19 Pd    0.09394   -0.17064    0.25845
 20 Pd   -0.10455    0.01064   -0.07493
 21 Pd   -0.12301    0.01922   -0.00486
 22 Au   -0.24359    0.21711    0.51655
 23 Pd    0.12428    0.12857   -0.24067
 24 Pd   -0.00259   -0.16433    0.28649
 25 Pd    0.25798   -0.10265    0.06978
 26 Pd   -0.20059   -0.08144    0.06180
 27 Pd   -0.28411   -0.54641   -0.21893
 28 Pd    0.13650   -0.26159   -0.01016
 29 Pd    0.03514    0.23159   -0.20338
 30 Pd   -0.01015   -0.00737   -0.12302
 31 Pd    0.11724    0.15261   -0.05377
 32 Pd   -0.00702   -0.21544   -0.15331
 33 Pd   -0.15880    0.09341   -0.24314
 34 Au    0.18779   -0.26363    0.18199
 35 Pd    0.11924    0.03921    0.37875
 36 Pd   -0.03860   -0.13043    0.04546
 37 Pd   -0.10038   -0.15633   -0.28887
 38 Pd   -0.07332   -0.01422   -0.41452

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.292280   -0.019375   10.052472    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100889    2.212276   10.094357    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583325    4.051909   10.894460    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778357    1.841373   10.894022    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283332    3.702006   11.667431    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.434284    1.466421   11.624376    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977518    3.313305   12.521709    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.225418    1.110910   12.511662    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.659959    2.931962   13.337502    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912252    0.729762   13.357567    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384476    2.599355   14.185348    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.548859    0.344410   14.180596    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.106150    2.210798   15.001722    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.288873   -0.023276   14.994103    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774603    1.817722   15.800688    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.569861    4.043614   15.817664    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.477395    1.477051   16.628573    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297239    3.652722   16.651441    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210709    1.128631   17.482945    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981292    3.280254   17.467886    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884696    0.733802   18.253774    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677683    2.932871   18.260780    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.563041    0.388079   19.132147    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394661    2.577438   19.056425    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869055    4.379991   10.097663    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689945    6.584371   10.075992    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362173    6.220123   10.894419    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.046070    5.807257   11.685571    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780380    5.469371   12.525674    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488330    5.152320   13.325577    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176050    4.762056   14.152838    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.675871    6.609897   14.978989    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868612    4.374880   14.969034    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366353    6.237609   15.779277    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.093260    5.835536   16.641015    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778654    5.499451   17.479916    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480956    5.116118   18.265812    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167027    4.747160   19.051604    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.964566    6.959583   19.039039    ( 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 07:17:50  -115.865161  -1.34
iter:   2 07:19:03  -114.583401  -1.93  -1.93
iter:   3 07:20:04  -117.940485  -2.09  -2.01
iter:   4 07:20:59  -112.116353  -2.53  -1.82
iter:   5 07:21:46  -111.972549  -2.86  -2.45
iter:   6 07:22:35  -111.908896c -3.07  -2.51
iter:   7 07:23:25  -111.853002c -3.50  -2.59
iter:   8 07:24:17  -111.834948c -3.73  -2.73
iter:   9 07:25:08  -111.822155c -4.35  -2.84
iter:  10 07:25:59  -111.818813c -4.36  -2.96
iter:  11 07:26:51  -111.814565c -4.49  -3.05
iter:  12 07:27:35  -111.815485c -4.77  -3.21
iter:  13 07:28:27  -111.814723c -5.07  -3.31
iter:  14 07:29:21  -111.815350c -5.03  -3.45
iter:  15 07:30:12  -111.814270c -5.28  -3.44
iter:  16 07:31:05  -111.813701c -5.48  -3.57
iter:  17 07:31:57  -111.813602c -5.94  -3.70
iter:  18 07:32:43  -111.813320c -6.10  -3.74
iter:  19 07:33:37  -111.813136c -6.10  -3.83
iter:  20 07:34:18  -111.813086c -6.39  -3.92
iter:  21 07:35:14  -111.813105c -6.50  -3.93
iter:  22 07:36:00  -111.813075c -6.62  -3.96
iter:  23 07:36:50  -111.813131c -6.63  -4.11c
iter:  24 07:37:35  -111.813195c -6.81  -4.14c
iter:  25 07:38:25  -111.813206c -6.86  -4.26c
iter:  26 07:39:15  -111.813198c -6.96  -4.32c
iter:  27 07:39:56  -111.813207c -6.72  -4.41c
iter:  28 07:40:57  -111.813149c -7.39  -4.21c
iter:  29 07:41:39  -111.813137c -7.79c -4.63c

Converged after 29 iterations.

Dipole moment: (-1.300076, 0.860516, -0.044077) |e|*Ang

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

Kinetic:       -187.191881
Potential:      +22.414768
External:        +0.000000
XC:             +56.892898
Entropy (-ST):   -2.172007
Local:           -2.842918
--------------------------
Free energy:   -112.899140
Extrapolated:  -111.813137

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38959    1.37414
  0   291     -0.37055    1.28954
  0   292     -0.34707    1.17870
  0   293     -0.32474    1.06888

  1   290     -0.38037    1.33386
  1   291     -0.35216    1.20322
  1   292     -0.34275    1.15774
  1   293     -0.32046    1.04758


Fermi level: -0.31094

No gap

Forces in eV/Ang:
  0 Au    0.16625   -0.11573    0.04244
  1 Pd    0.13480    0.05347    0.06948
  2 Pd   -0.00095    0.06831   -0.01690
  3 Pd   -0.13728    0.01915   -0.01614
  4 Pd   -0.11898   -0.07647   -0.20687
  5 Au    0.06354   -0.04661   -0.23364
  6 Pd   -0.04042    0.04624    0.08952
  7 Au   -0.21445    0.01909    0.08074
  8 Pd    0.08752   -0.07389    0.01776
  9 Pd    0.00332    0.02308    0.01408
 10 Au   -0.01500   -0.12055   -0.21712
 11 Pd    0.14856    0.11913   -0.08118
 12 Pd   -0.02177    0.00069    0.03011
 13 Au    0.00892    0.11392   -0.08204
 14 Pd    0.02245    0.03616    0.04253
 15 Au   -0.09440    0.06518   -0.01563
 16 Pd    0.00323   -0.10795    0.05983
 17 Pd    0.04718    0.00507   -0.02725
 18 Pd    0.12210    0.04670    0.14990
 19 Pd    0.16545   -0.03767    0.21294
 20 Pd    0.02621   -0.05447    0.04283
 21 Pd   -0.07974   -0.02349    0.04500
 22 Au   -0.14727    0.07387    0.19407
 23 Pd   -0.00045    0.01077   -0.06757
 24 Pd    0.03748   -0.03715    0.08329
 25 Pd    0.10732   -0.06698   -0.01296
 26 Pd   -0.08437    0.03097   -0.07785
 27 Pd   -0.06506    0.10284   -0.17587
 28 Pd   -0.01067    0.04398    0.02727
 29 Pd   -0.05520   -0.07779   -0.01679
 30 Pd   -0.00508   -0.00737    0.02662
 31 Pd   -0.09173   -0.01337    0.00848
 32 Pd    0.03206   -0.03269    0.04933
 33 Pd    0.08543   -0.01758    0.10890
 34 Au    0.00951    0.02714   -0.05736
 35 Pd    0.07084    0.01985    0.20192
 36 Pd    0.00234    0.01147    0.00916
 37 Pd   -0.06645   -0.04677   -0.08357
 38 Pd   -0.08782    0.01865   -0.20638

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.313065   -0.035832   10.054065    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120779    2.220839   10.106812    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582454    4.063579   10.893757    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760484    1.845284   10.893321    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270847    3.700734   11.636999    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.431830    1.461437   11.582892    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974097    3.321429   12.530688    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.210750    1.115242   12.517782    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.664011    2.923968   13.337888    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915832    0.731759   13.361315    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383236    2.592536   14.165098    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558072    0.353479   14.174508    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.109687    2.213239   15.008318    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.291593   -0.015032   14.986846    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773715    1.819074   15.804852    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.556112    4.053380   15.818577    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476358    1.467270   16.636281    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305768    3.651224   16.653799    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230552    1.139349   17.507230    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001380    3.272878   17.496325    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885635    0.727969   18.257109    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666540    2.930630   18.265673    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.542155    0.400339   19.163343    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396946    2.581045   19.044420    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873158    4.372789   10.112269    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706677    6.575025   10.075868    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349061    6.222024   10.886958    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033528    5.808383   11.661980    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.781763    5.469328   12.528503    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482877    5.148055   13.319898    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175297    4.761101   14.153475    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667913    6.611283   14.978918    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872031    4.367213   14.971618    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372831    6.237417   15.786771    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.097841    5.833590   16.638081    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788740    5.502386   17.509394    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480491    5.114938   18.267680    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157782    4.739043   19.036922    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.953462    6.961381   19.008396    ( 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 07:42:48  -112.960330  -2.06
iter:   2 07:43:38  -113.683472  -2.20  -2.17
iter:   3 07:44:20  -113.677896  -2.58  -2.15
iter:   4 07:45:09  -111.942319  -3.16  -2.09
iter:   5 07:45:57  -111.908827  -3.98  -2.83
iter:   6 07:46:43  -111.902698c -4.33  -2.99
iter:   7 07:47:30  -111.899832c -4.30  -3.07
iter:   8 07:48:12  -111.896531c -4.57  -3.20
iter:   9 07:49:01  -111.895454c -5.06  -3.33
iter:  10 07:49:51  -111.895108c -5.14  -3.43
iter:  11 07:50:32  -111.895265c -5.30  -3.58
iter:  12 07:51:21  -111.894907c -5.66  -3.62
iter:  13 07:52:05  -111.894882c -5.85  -3.81
iter:  14 07:52:54  -111.894715c -6.21  -3.92
iter:  15 07:53:42  -111.894718c -5.90  -3.99
iter:  16 07:54:26  -111.894598c -6.40  -4.08c
iter:  17 07:55:15  -111.894572c -6.82  -4.19c
iter:  18 07:55:56  -111.894508c -6.69  -4.22c
iter:  19 07:56:44  -111.894449c -6.88  -4.28c
iter:  20 07:57:33  -111.894488c -7.41c -4.45c

Converged after 20 iterations.

Dipole moment: (-1.537692, 1.048469, -0.068769) |e|*Ang

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

Kinetic:       -188.991968
Potential:      +23.787092
External:        +0.000000
XC:             +57.223606
Entropy (-ST):   -2.162087
Local:           -2.832175
--------------------------
Free energy:   -112.975532
Extrapolated:  -111.894488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39494    1.36886
  0   291     -0.37926    1.29927
  0   292     -0.34972    1.15967
  0   293     -0.32964    1.06054

  1   290     -0.38750    1.33631
  1   291     -0.35142    1.16794
  1   292     -0.34893    1.15580
  1   293     -0.32682    1.04651


Fermi level: -0.31751

No gap

Forces in eV/Ang:
  0 Au    0.19003   -0.06877    0.01532
  1 Pd    0.01523   -0.02019    0.04178
  2 Pd   -0.01776   -0.04473   -0.02031
  3 Pd   -0.00209   -0.00033    0.02172
  4 Pd   -0.05675   -0.05794   -0.11005
  5 Au    0.00887   -0.02247   -0.17203
  6 Pd   -0.07529    0.02153    0.10086
  7 Au   -0.07093   -0.01253   -0.03185
  8 Pd    0.07827   -0.04699   -0.03278
  9 Pd   -0.05444    0.02120    0.01067
 10 Au   -0.05457    0.00004   -0.06539
 11 Pd    0.08039    0.02590   -0.07289
 12 Pd   -0.04300    0.00585    0.04531
 13 Au   -0.02254    0.02347    0.01318
 14 Pd    0.05459   -0.01716    0.03405
 15 Au    0.07384   -0.04106   -0.01283
 16 Pd    0.02830   -0.01819    0.01566
 17 Pd   -0.02847   -0.03561   -0.15023
 18 Pd    0.03814    0.00309   -0.00099
 19 Pd    0.05996    0.06060    0.10058
 20 Pd    0.05152   -0.06795    0.03918
 21 Pd    0.03221   -0.01742    0.03689
 22 Au   -0.05301    0.01706    0.09596
 23 Pd   -0.06284   -0.02318   -0.02391
 24 Pd    0.04954    0.01341    0.02676
 25 Pd   -0.02975    0.01728    0.00426
 26 Pd    0.00850    0.05652   -0.03972
 27 Pd   -0.05746    0.07374   -0.05847
 28 Pd   -0.04794    0.06664    0.02459
 29 Pd    0.02851   -0.02523    0.04867
 30 Pd   -0.02926    0.01967   -0.03981
 31 Pd   -0.03843   -0.01381    0.04290
 32 Pd   -0.02295    0.05276    0.07460
 33 Pd    0.04729   -0.02093    0.05166
 34 Au    0.02863    0.02278   -0.09731
 35 Pd    0.01089    0.00385    0.09716
 36 Pd    0.00939   -0.00172   -0.01064
 37 Pd   -0.02761    0.01940   -0.03407
 38 Pd   -0.10775    0.02091   -0.06241

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.353179   -0.055851   10.055315    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134684    2.222938   10.121540    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578847    4.064045   10.890965    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.750861    1.847979   10.897058    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256983    3.695369   11.602193    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.426551    1.455872   11.528838    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961462    3.330080   12.549797    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.198680    1.116463   12.513774    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674678    2.913275   13.331993    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910757    0.735609   13.365895    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374410    2.593454   14.148361    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570355    0.359013   14.162187    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.108000    2.216604   15.020182    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.290264   -0.010380   14.986854    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779880    1.815406   15.811657    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.559782    4.052677   15.818525    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.479515    1.461484   16.642699    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306948    3.643789   16.634486    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.248823    1.147738   17.522102    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.020481    3.277281   17.527214    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892943    0.714935   18.263849    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665403    2.927150   18.273505    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.522136    0.410713   19.197565    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389479    2.580402   19.032823    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882653    4.369954   10.125944    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.712111    6.572554   10.077254    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342502    6.230787   10.878205    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015966    5.814347   11.640213    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776373    5.476836   12.533461    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485374    5.144833   13.322805    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170280    4.763686   14.146156    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659764    6.611414   14.985003    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869839    4.369767   14.982706    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381268    6.235094   15.795395    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.106382    5.833390   16.623606    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796123    5.504691   17.541531    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481330    5.112711   18.267326    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148355    4.736838   19.022045    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.930993    6.965271   18.980796    ( 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 07:58:41  -112.921496  -2.06
iter:   2 07:59:25  -116.251615  -2.11  -2.20
iter:   3 08:00:14  -113.050375  -2.45  -1.96
iter:   4 08:00:58  -112.001192  -3.22  -2.24
iter:   5 08:01:45  -111.966684  -3.73  -2.86
iter:   6 08:02:34  -111.957342c -4.33  -2.94
iter:   7 08:03:19  -111.950268c -4.35  -3.09
iter:   8 08:04:06  -111.948827c -4.67  -3.23
iter:   9 08:04:54  -111.947851c -5.10  -3.34
iter:  10 08:05:38  -111.948330c -5.13  -3.44
iter:  11 08:06:27  -111.947804c -5.40  -3.52
iter:  12 08:07:11  -111.947187c -5.62  -3.64
iter:  13 08:07:59  -111.947204c -5.89  -3.73
iter:  14 08:08:47  -111.947184c -5.96  -3.89
iter:  15 08:09:31  -111.947151c -6.13  -4.01c
iter:  16 08:10:20  -111.947017c -6.24  -4.11c
iter:  17 08:11:01  -111.946965c -6.84  -4.11c
iter:  18 08:11:50  -111.946928c -7.04  -4.25c
iter:  19 08:12:39  -111.946906c -6.85  -4.29c
iter:  20 08:13:22  -111.946958c -7.17  -4.52c
iter:  21 08:14:09  -111.946934c -7.41c -4.66c

Converged after 21 iterations.

Dipole moment: (-0.976460, 1.471828, -0.122798) |e|*Ang

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

Kinetic:       -190.943071
Potential:      +25.336733
External:        +0.000000
XC:             +57.539609
Entropy (-ST):   -2.148475
Local:           -2.805968
--------------------------
Free energy:   -113.021171
Extrapolated:  -111.946934

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40364    1.36242
  0   291     -0.38993    1.30145
  0   292     -0.35628    1.14192
  0   293     -0.33728    1.04786

  1   290     -0.39615    1.32947
  1   291     -0.36050    1.16254
  1   292     -0.35378    1.12964
  1   293     -0.33609    1.04193


Fermi level: -0.32770

No gap

Forces in eV/Ang:
  0 Au    0.09092   -0.02011   -0.05745
  1 Pd   -0.02965   -0.01154   -0.01041
  2 Pd   -0.00997   -0.02546   -0.00320
  3 Pd    0.03140   -0.00363    0.03553
  4 Pd   -0.01898   -0.02259   -0.02559
  5 Au    0.05573   -0.02222   -0.09785
  6 Pd   -0.02806    0.01153    0.04886
  7 Au   -0.04486    0.01190    0.02771
  8 Pd   -0.02663    0.02670   -0.01651
  9 Pd   -0.04277    0.00660    0.04035
 10 Au    0.01508   -0.02870   -0.06475
 11 Pd   -0.01026   -0.00781   -0.03957
 12 Pd   -0.01452   -0.00903    0.01855
 13 Au   -0.01554    0.03571   -0.02462
 14 Pd    0.02299   -0.01328    0.00284
 15 Au    0.01591   -0.03741    0.00694
 16 Pd    0.01354   -0.01624   -0.00653
 17 Pd    0.00960   -0.00367   -0.06072
 18 Pd    0.00414    0.00928   -0.05449
 19 Pd   -0.02476    0.05509    0.01511
 20 Pd    0.02645   -0.01264    0.02999
 21 Pd    0.06557   -0.00146    0.02714
 22 Au    0.01774   -0.03681    0.00587
 23 Pd   -0.04633   -0.00819   -0.00140
 24 Pd    0.01916   -0.01086    0.02390
 25 Pd   -0.00313    0.02298    0.02783
 26 Pd    0.00180    0.01448    0.00266
 27 Pd   -0.01685    0.02167    0.00716
 28 Pd   -0.02015    0.01109    0.04262
 29 Pd    0.00727    0.05828   -0.00331
 30 Pd   -0.03231    0.01948   -0.06749
 31 Pd    0.03051   -0.02854    0.05083
 32 Pd    0.04569   -0.00358    0.04571
 33 Pd    0.02694    0.00760    0.00334
 34 Au   -0.03362   -0.00853   -0.01341
 35 Pd   -0.00652   -0.02209    0.00958
 36 Pd    0.02177   -0.01656   -0.00307
 37 Pd   -0.01283    0.03168   -0.04780
 38 Pd   -0.08453    0.01733    0.05091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.380438   -0.067121   10.047685    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.137995    2.223463   10.126657    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576230    4.062789   10.889749    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.749565    1.849010   10.903029    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248688    3.691336   11.583495    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.431265    1.450534   11.492216    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953596    3.335640   12.563185    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.187977    1.119302   12.516962    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674063    2.912734   13.327903    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904287    0.737848   13.373521    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373794    2.589549   14.132210    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573002    0.360366   14.152662    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.106678    2.216946   15.027447    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.288325   -0.003462   14.982662    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784317    1.812422   15.814542    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.560722    4.049004   15.819882    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481984    1.456446   16.644867    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310172    3.640697   16.621503    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.258172    1.153560   17.523210    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.025641    3.284711   17.542767    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898598    0.708631   18.270224    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672235    2.925667   18.280170    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.515326    0.410849   19.213741    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381549    2.579870   19.027085    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888600    4.366289   10.135829    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.716148    6.573458   10.081597    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338586    6.235405   10.875113    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006218    5.818066   11.631116    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772530    5.479978   12.541114    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486397    5.151767   13.321970    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164273    4.766953   14.134624    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660708    6.608053   14.993608    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875933    4.368488   14.992224    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387984    6.235631   15.798900    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.105282    5.831342   16.617544    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799034    5.502826   17.557083    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484410    5.109361   18.267161    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142358    4.739073   19.008521    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.911190    6.968997   18.974607    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:15:21  -112.214187  -2.53
iter:   2 08:16:04  -113.595117  -2.67  -2.52
iter:   3 08:16:51  -112.287399  -2.97  -2.14
iter:   4 08:17:40  -111.975027  -3.72  -2.48
iter:   5 08:18:25  -111.970483  -4.31  -3.15
iter:   6 08:19:12  -111.966910c -4.79  -3.22
iter:   7 08:19:54  -111.965372c -4.69  -3.35
iter:   8 08:20:45  -111.964805c -5.29  -3.53
iter:   9 08:21:40  -111.964384c -5.40  -3.64
iter:  10 08:22:18  -111.965073c -5.64  -3.78
iter:  11 08:23:04  -111.964313c -5.96  -3.68
iter:  12 08:23:50  -111.964270c -6.29  -4.01c
iter:  13 08:24:33  -111.964344c -6.39  -4.06c
iter:  14 08:25:18  -111.964254c -6.53  -4.23c
iter:  15 08:25:58  -111.964277c -6.78  -4.38c
iter:  16 08:26:45  -111.964242c -7.11  -4.46c
iter:  17 08:27:25  -111.964264c -7.31  -4.51c
iter:  18 08:28:11  -111.964231c -7.38  -4.46c
iter:  19 08:28:57  -111.964236c -7.65c -4.67c

Converged after 19 iterations.

Dipole moment: (-0.883164, 1.538840, -0.133108) |e|*Ang

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

Kinetic:       -191.750579
Potential:      +25.967472
External:        +0.000000
XC:             +57.691046
Entropy (-ST):   -2.140963
Local:           -2.801694
--------------------------
Free energy:   -113.034717
Extrapolated:  -111.964236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40972    1.36104
  0   291     -0.39607    1.30032
  0   292     -0.36047    1.13109
  0   293     -0.34209    1.03991

  1   290     -0.40254    1.32946
  1   291     -0.36686    1.16234
  1   292     -0.35737    1.11585
  1   293     -0.34185    1.03871


Fermi level: -0.33410

No gap

Forces in eV/Ang:
  0 Au    0.03479   -0.00298   -0.05434
  1 Pd   -0.02990   -0.00966   -0.00342
  2 Pd   -0.00146   -0.01045    0.00849
  3 Pd    0.02717   -0.00807    0.03462
  4 Pd    0.00641    0.01108    0.00143
  5 Au    0.03673   -0.01499   -0.04885
  6 Pd   -0.00893   -0.00879   -0.01097
  7 Au    0.02383   -0.00963   -0.03696
  8 Pd   -0.00666    0.02338   -0.00825
  9 Pd   -0.03661    0.01074    0.01860
 10 Au   -0.03709    0.03692   -0.01721
 11 Pd   -0.03157    0.02001   -0.02474
 12 Pd    0.01643    0.00343    0.00759
 13 Au   -0.00516   -0.03489    0.02956
 14 Pd    0.00082   -0.00553    0.01849
 15 Au    0.05427   -0.04017   -0.00656
 16 Pd    0.01386    0.00755   -0.03356
 17 Pd   -0.02063   -0.00710   -0.03181
 18 Pd   -0.02846   -0.02658   -0.02459
 19 Pd   -0.01190    0.00949   -0.01473
 20 Pd    0.00116    0.02561    0.01872
 21 Pd    0.02672   -0.00254    0.01195
 22 Au    0.00823   -0.02310   -0.02721
 23 Pd   -0.00318    0.00335    0.00711
 24 Pd   -0.00491   -0.01061    0.02404
 25 Pd   -0.00031    0.02330    0.04995
 26 Pd    0.00499    0.00038    0.00934
 27 Pd    0.02313   -0.00595    0.00089
 28 Pd   -0.00817    0.00051    0.02094
 29 Pd   -0.01018    0.01457   -0.00166
 30 Pd   -0.00304    0.01597   -0.02440
 31 Pd    0.02129   -0.01610    0.04604
 32 Pd   -0.00633    0.01711    0.02786
 33 Pd   -0.00443   -0.00211   -0.01531
 34 Au    0.01185    0.00680   -0.02907
 35 Pd   -0.03138    0.00113   -0.01095
 36 Pd    0.00126   -0.01408   -0.00600
 37 Pd   -0.00633    0.00458    0.00438
 38 Pd   -0.01015    0.00980    0.05695

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.392972   -0.071252   10.039235    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136163    2.222858   10.127980    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575386    4.061756   10.890359    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.751514    1.848422   10.908726    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246384    3.690999   11.577324    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.437770    1.446902   11.475028    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950204    3.336346   12.565978    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.186249    1.119058   12.514120    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673633    2.915016   13.326031    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898120    0.739918   13.377965    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369118    2.591895   14.123995    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570936    0.364151   14.146496    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.108167    2.217399   15.030431    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.287258   -0.004893   14.984386    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785729    1.811310   15.817857    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.566728    4.043643   15.819317    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484338    1.455122   16.641752    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308937    3.639161   16.614130    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.257999    1.152166   17.521530    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026701    3.287523   17.546561    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900401    0.709801   18.274546    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676735    2.924804   18.283738    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.513536    0.408495   19.215938    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379096    2.580242   19.025992    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889794    4.363690   10.142001    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.718085    6.576024   10.088798    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337488    6.236836   10.874883    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.006122    5.819169   11.627567    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770470    5.481155   12.545962    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484888    5.154865   13.321322    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.162282    4.769706   14.128798    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662937    6.605015   15.001614    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877191    4.369886   14.998513    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389904    6.235413   15.798792    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.106336    5.831851   16.612071    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796474    5.502573   17.561216    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485429    5.106845   18.266467    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139508    4.739887   19.004844    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.904096    6.971327   18.978603    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:30:01  -111.986801  -3.19
iter:   2 08:30:45  -112.118898  -3.78  -3.10
iter:   3 08:31:31  -111.985794c -4.07  -2.61
iter:   4 08:32:12  -111.971624c -4.78  -3.08
iter:   5 08:32:59  -111.971055c -5.30  -3.54
iter:   6 08:33:41  -111.970554c -5.33  -3.62
iter:   7 08:34:26  -111.970282c -5.59  -3.78
iter:   8 08:35:10  -111.970185c -5.95  -3.92
iter:   9 08:35:51  -111.970472c -6.06  -4.08c
iter:  10 08:36:36  -111.970290c -6.44  -3.93
iter:  11 08:37:17  -111.970217c -6.70  -4.14c
iter:  12 08:38:02  -111.970301c -6.91  -4.32c
iter:  13 08:38:40  -111.970230c -6.95  -4.40c
iter:  14 08:39:27  -111.970220c -7.16  -4.59c
iter:  15 08:40:07  -111.970191c -7.44c -4.70c

Converged after 15 iterations.

Dipole moment: (-0.910922, 1.714698, -0.154812) |e|*Ang

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

Kinetic:       -192.086309
Potential:      +26.236237
External:        +0.000000
XC:             +57.748564
Entropy (-ST):   -2.139054
Local:           -2.799155
--------------------------
Free energy:   -113.039718
Extrapolated:  -111.970191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41121    1.36032
  0   291     -0.39744    1.29898
  0   292     -0.36152    1.12811
  0   293     -0.34321    1.03724

  1   290     -0.40506    1.33325
  1   291     -0.36877    1.16357
  1   292     -0.35831    1.11226
  1   293     -0.34295    1.03592


Fermi level: -0.33576

No gap

Forces in eV/Ang:
  0 Au    0.01424   -0.00884   -0.04321
  1 Pd   -0.00762   -0.00348   -0.00731
  2 Pd    0.00206   -0.00302    0.01002
  3 Pd    0.01230   -0.00501    0.02225
  4 Pd    0.01572    0.02250    0.01002
  5 Au    0.01711   -0.00716   -0.02393
  6 Pd    0.00132   -0.00556   -0.00802
  7 Au    0.00843   -0.00851   -0.00636
  8 Pd   -0.01882    0.01094    0.00098
  9 Pd   -0.00837    0.00672    0.02232
 10 Au    0.00739    0.00693   -0.01551
 11 Pd   -0.02211    0.01170   -0.01136
 12 Pd   -0.00507   -0.00125   -0.00748
 13 Au    0.01017    0.00150   -0.01372
 14 Pd   -0.00259    0.00186    0.01130
 15 Au    0.00643   -0.00976    0.00489
 16 Pd   -0.00019    0.00621   -0.01913
 17 Pd    0.00291   -0.00145   -0.00027
 18 Pd   -0.02377   -0.01479    0.00138
 19 Pd   -0.01477   -0.01090   -0.01345
 20 Pd   -0.01047    0.01966    0.01595
 21 Pd    0.00347   -0.00046   -0.00081
 22 Au    0.01155   -0.01082   -0.03485
 23 Pd    0.00929   -0.00468    0.00199
 24 Pd   -0.00690   -0.00376    0.01326
 25 Pd   -0.00022    0.00540    0.03667
 26 Pd    0.01165   -0.00147    0.01624
 27 Pd    0.02319   -0.00457   -0.00202
 28 Pd   -0.00316   -0.00581    0.01699
 29 Pd   -0.00836    0.01631   -0.00533
 30 Pd   -0.00499    0.00366   -0.01141
 31 Pd    0.00880   -0.00710    0.02426
 32 Pd    0.00673   -0.00888   -0.00013
 33 Pd   -0.00781    0.00440   -0.01766
 34 Au   -0.00581    0.00302    0.03431
 35 Pd   -0.00626    0.00056   -0.01052
 36 Pd   -0.01381    0.00106   -0.00818
 37 Pd    0.00217    0.00047    0.00039
 38 Pd    0.00493   -0.00036    0.02345

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.384    21.383   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     93.935    93.935   1.4% ||
Hamiltonian:                                17.526     0.094   0.0% |
 Atomic:                                     4.873     3.296   0.0% |
  XC Correction:                             1.577     1.577   0.0% |
 Calculate atomic Hamiltonians:              7.189     7.189   0.1% |
 Communicate:                                0.214     0.214   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 5.106     5.106   0.1% |
LCAO initialization:                        59.044     0.356   0.0% |
 LCAO eigensolver:                           4.302     0.002   0.0% |
  Calculate projections:                     0.019     0.019   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.252     0.252   0.0% |
  Orbital Layouts:                           0.238     0.238   0.0% |
  Potential matrix:                          3.739     3.739   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                              53.333    53.333   0.8% |
 Set positions (LCAO WFS):                   1.054     0.235   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.532     0.532   0.0% |
  ST tci:                                    0.221     0.221   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.390     0.390   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                6440.709   139.607   2.1% ||
 Davidson:                                5460.485  1023.115  15.4% |-----|
  Apply H:                                 564.689   552.330   8.3% |--|
   HMM T:                                   12.359    12.359   0.2% |
  Subspace diag:                           994.775     0.043   0.0% |
   calc_h_matrix:                          739.501   166.360   2.5% ||
    Apply H:                               573.142   558.021   8.4% |--|
     HMM T:                                 15.121    15.121   0.2% |
   diagonalize:                             19.763    19.763   0.3% |
   rotate_psi:                             235.467   235.467   3.5% ||
  calc. matrices:                         2086.262   968.215  14.5% |-----|
   Apply H:                               1118.046  1093.427  16.4% |------|
    HMM T:                                  24.619    24.619   0.4% |
  diagonalize:                             402.190   402.190   6.0% |-|
  rotate_psi:                              389.455   389.455   5.8% |-|
 Density:                                  495.532     0.008   0.0% |
  Atomic density matrices:                   1.390     1.390   0.0% |
  Mix:                                     182.559   182.559   2.7% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          311.459   311.452   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              320.509     1.875   0.0% |
  Atomic:                                   59.515    34.781   0.5% |
   XC Correction:                           24.734    24.734   0.4% |
  Calculate atomic Hamiltonians:           139.280   139.280   2.1% ||
  Communicate:                               2.333     2.333   0.0% |
  Poisson:                                   1.144     1.144   0.0% |
  XC 3D grid:                              116.362   116.362   1.7% ||
 Orthonormalize:                            24.576     0.003   0.0% |
  calc_s_matrix:                             4.270     4.270   0.1% |
  inverse-cholesky:                          0.336     0.336   0.0% |
  projections:                              13.510    13.510   0.2% |
  rotate_psi_s:                              6.456     6.456   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.373    30.373   0.5% |
-------------------------------------------------------------------
Total:                                              6663.394 100.0%

Memory usage: 929.63 MiB
Date: Mon Mar 27 08:40:26 2023
