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

User:   lacmarco@node029.cluster
Date:   Fri Mar 24 19:00:57 2023
Arch:   x86_64
Pid:    63856
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: -8249978.888572

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: 174.37 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 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 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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 19:02:45  -141.038966
iter:   2 19:03:26  -134.475291  -1.31  -1.20
iter:   3 19:04:10  -144.490559  -1.46  -1.25
iter:   4 19:04:58  -126.118979  -1.48  -1.21
iter:   5 19:05:45  -118.352203  -0.66  -1.33
iter:   6 19:06:33  -114.131565  -1.62  -1.66
iter:   7 19:07:20  -112.281480  -2.19  -1.78
iter:   8 19:07:59  -112.791802  -1.81  -1.82
iter:   9 19:08:38  -110.177914  -2.37  -1.86
iter:  10 19:09:29  -109.217229  -2.45  -1.97
iter:  11 19:10:22  -109.113633  -2.70  -2.07
iter:  12 19:11:12  -109.029052c -3.22  -2.16
iter:  13 19:11:55  -109.113174c -3.29  -2.21
iter:  14 19:12:31  -109.250065c -3.18  -2.25
iter:  15 19:13:11  -109.001491c -3.21  -2.29
iter:  16 19:13:48  -108.845731  -3.53  -2.38
iter:  17 19:14:28  -108.788178c -3.43  -2.61
iter:  18 19:15:09  -108.775858c -3.72  -2.85
iter:  19 19:16:02  -108.793358c -4.12  -2.95
iter:  20 19:16:46  -108.772293c -4.65  -2.90
iter:  21 19:17:53  -108.770473c -4.87  -3.05
iter:  22 19:18:47  -108.767486c -4.70  -3.14
iter:  23 19:19:32  -108.767458c -4.99  -3.22
iter:  24 19:20:11  -108.767102c -5.24  -3.29
iter:  25 19:20:52  -108.767705c -5.33  -3.50
iter:  26 19:21:36  -108.767244c -5.70  -3.61
iter:  27 19:22:23  -108.767467c -6.13  -3.64
iter:  28 19:23:10  -108.766787c -5.56  -3.74
iter:  29 19:23:57  -108.766839c -6.14  -3.97
iter:  30 19:24:50  -108.766547c -6.46  -4.10c
iter:  31 19:25:41  -108.766378c -6.38  -4.27c
iter:  32 19:26:21  -108.766378c -7.08  -4.51c
iter:  33 19:27:01  -108.766321c -7.39  -4.59c
iter:  34 19:27:38  -108.766378c -7.60c -4.51c

Converged after 34 iterations.

Dipole moment: (1.095829, 1.273353, -0.055301) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -177.458812
Potential:      +18.079491
External:        +0.000000
XC:             +54.370950
Entropy (-ST):   -2.090368
Local:           -2.712822
--------------------------
Free energy:   -109.811561
Extrapolated:  -108.766378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51464    1.44570
  0   283     -0.47615    1.27926
  0   284     -0.46246    1.21504
  0   285     -0.42401    1.02619

  1   282     -0.48914    1.33799
  1   283     -0.47959    1.29504
  1   284     -0.43541    1.08298
  1   285     -0.41631    0.98767


Fermi level: -0.41877

No gap

Forces in eV/Ang:
  0 Au    0.12999    0.04182    0.14802
  1 Pd    0.18716    0.07849    0.39162
  2 Au    0.13204   -0.30144   -0.53989
  3 Pd   -0.14716    0.08758    0.06166
  4 Pd    0.14431   -0.14616   -0.40216
  5 Pd   -0.08020   -0.03911   -0.31338
  6 Pd   -0.08820   -0.20715   -0.12727
  7 Pd    0.08722    0.26501   -0.22268
  8 Pd   -0.12802   -0.22226    0.22123
  9 Pd    0.01613    0.27624    0.18674
 10 Au   -0.20768    0.04292    0.01612
 11 Pd   -0.25253    0.13362    0.13026
 12 Pd    0.24933   -0.14310   -0.14237
 13 Au    0.07371    0.08699    0.24899
 14 Pd    0.04900   -0.07400   -0.09182
 15 Pd   -0.08518    0.07181    0.07947
 16 Pd   -0.07343    0.03027    0.30827
 17 Pd   -0.07014    0.03995    0.36039
 18 Pd    0.01717   -0.05400    0.39003
 19 Au    0.03026    0.01967    0.62384
 20 Pd    0.03862   -0.18913   -0.06324
 21 Pd    0.16764   -0.10365   -0.05764
 22 Pd    0.01747    0.00142   -0.30213
 23 Pd   -0.15948    0.00330   -0.46117
 24 Pd   -0.16347   -0.18441    0.09761
 25 Pd    0.03657    0.17248   -0.13184
 26 Au    0.17074    0.06984   -0.45584
 27 Pd   -0.24674   -0.17471   -0.45596
 28 Au   -0.05336   -0.00332    0.01644
 29 Pd   -0.01222    0.12202    0.32647
 30 Au   -0.01136   -0.00543   -0.04227
 31 Pd    0.18881    0.02373    0.18349
 32 Pd    0.23981   -0.14620    0.07857
 33 Pd   -0.11538    0.10812    0.11232
 34 Pd    0.06498    0.25863    0.49994
 35 Pd    0.15958    0.07924   -0.04224
 36 Pd    0.03963    0.00083   -0.13687
 37 Pd   -0.34584   -0.02060   -0.50397

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.292648    0.004182   10.083815    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093198    2.206061   10.108176    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.600604    3.999911   10.834250    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777851    1.840601   10.894406    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.294080    3.649070   11.667248    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476796    1.461564   11.676126    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963078    3.276603   12.513962    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185787    1.125607   12.504422    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677182    2.908723   13.368038    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896764    0.760361   13.364589    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.361464    2.568872   14.166752    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562147    0.379731   14.178166    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099414    2.183902   14.970128    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.287020    0.008699   15.009264    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797467    1.824444   15.794409    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578882    4.037236   15.811537    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.477474    1.468501   16.653643    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272634    3.667682   16.658854    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178782    1.093706   17.481045    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.974923    3.299285   17.504425    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899013    0.713824   18.254943    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706748    2.920584   18.255502    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589147    0.366510   19.050279    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366284    2.564910   19.034375    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.852967    4.377983   10.078775    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667804    6.611884   10.055830    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.399307    6.235252   10.842655    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049808    5.844428   11.661869    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.761395    5.495198   12.528334    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483594    5.141363   13.378562    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.175929    4.762250   14.160913    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.683028    6.597009   15.002714    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.893295    4.381804   14.992222    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370694    6.239080   15.814823    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080980    5.887762   16.672810    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782688    5.503454   17.437817    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488779    5.129245   18.247579    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.142481    4.760733   19.030094    ( 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 19:29:16  -122.159062  -1.34
iter:   2 19:30:07  -180.716715  -0.81  -1.65
iter:   3 19:30:48  -116.427178  -1.42  -1.29
iter:   4 19:31:31  -110.669441  -1.98  -1.89
iter:   5 19:32:15  -109.537858  -2.56  -2.20
iter:   6 19:33:06  -109.424883  -3.21  -2.34
iter:   7 19:33:58  -109.298476c -2.76  -2.38
iter:   8 19:34:36  -109.101551  -3.72  -2.42
iter:   9 19:35:17  -109.058783c -3.67  -2.66
iter:  10 19:36:00  -109.050528c -3.70  -2.81
iter:  11 19:36:33  -109.043533c -4.34  -2.94
iter:  12 19:37:07  -109.043988c -4.65  -3.05
iter:  13 19:37:46  -109.051160c -4.86  -3.07
iter:  14 19:38:22  -109.039830c -4.48  -3.04
iter:  15 19:39:16  -109.040221c -5.00  -3.32
iter:  16 19:40:06  -109.039081c -5.31  -3.31
iter:  17 19:40:55  -109.038647c -5.10  -3.48
iter:  18 19:41:47  -109.038524c -5.44  -3.73
iter:  19 19:42:24  -109.038786c -5.80  -3.83
iter:  20 19:43:05  -109.038240c -6.04  -3.80
iter:  21 19:43:58  -109.038334c -6.15  -3.92
iter:  22 19:44:35  -109.038284c -6.43  -4.08c
iter:  23 19:45:42  -109.038144c -6.67  -4.16c
iter:  24 19:46:36  -109.038157c -6.77  -4.26c
iter:  25 19:47:22  -109.038214c -6.88  -4.35c
iter:  26 19:48:04  -109.038262c -7.06  -4.54c
iter:  27 19:48:42  -109.038272c -7.50c -4.80c

Converged after 27 iterations.

Dipole moment: (0.789658, 1.215506, -0.046623) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -184.129026
Potential:      +23.851151
External:        +0.000000
XC:             +54.982939
Entropy (-ST):   -2.092363
Local:           -2.697155
--------------------------
Free energy:   -110.084454
Extrapolated:  -109.038272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52433    1.46037
  0   283     -0.47889    1.26417
  0   284     -0.46687    1.20743
  0   285     -0.43185    1.03537

  1   282     -0.49295    1.32825
  1   283     -0.47851    1.26236
  1   284     -0.44337    1.09268
  1   285     -0.42084    0.98031


Fermi level: -0.42478

No gap

Forces in eV/Ang:
  0 Au    0.12095    0.01809    0.01902
  1 Pd    0.11215    0.04633    0.05973
  2 Au    0.07639   -0.00669   -0.18348
  3 Pd   -0.00943    0.02845    0.04341
  4 Pd   -0.08927    0.01121   -0.20506
  5 Pd   -0.04955   -0.00005   -0.13420
  6 Pd   -0.00760    0.09381    0.08158
  7 Pd   -0.10121   -0.01325    0.09102
  8 Pd    0.01010    0.05286   -0.06867
  9 Pd    0.00278   -0.08931   -0.01805
 10 Au    0.00305   -0.00590    0.00745
 11 Pd    0.01961   -0.05193   -0.00144
 12 Pd    0.00855    0.04748    0.12245
 13 Au   -0.02978    0.00374    0.04667
 14 Pd   -0.02878    0.04135    0.14968
 15 Pd    0.00308   -0.01630    0.05860
 16 Pd    0.01626   -0.00752   -0.05912
 17 Pd    0.08646   -0.03376   -0.14747
 18 Pd    0.08417    0.01513    0.23992
 19 Au    0.09257   -0.03278    0.27352
 20 Pd    0.01978   -0.02672    0.01842
 21 Pd   -0.01711   -0.02571   -0.03426
 22 Pd   -0.04171    0.01658   -0.06656
 23 Pd   -0.10128   -0.02131   -0.13521
 24 Pd   -0.03174   -0.04758    0.04695
 25 Pd    0.08071   -0.03488    0.02300
 26 Au   -0.08535   -0.04497   -0.18720
 27 Pd   -0.10556   -0.03873   -0.09384
 28 Au    0.02743   -0.00476   -0.07441
 29 Pd   -0.04077    0.01597   -0.11490
 30 Au    0.08432    0.01513    0.06395
 31 Pd   -0.00911    0.02829    0.04877
 32 Pd   -0.04016   -0.03492    0.12294
 33 Pd    0.07846   -0.01754    0.02039
 34 Pd    0.14100    0.05600    0.15290
 35 Pd    0.05908   -0.00593    0.03083
 36 Pd   -0.08157    0.04525   -0.03463
 37 Pd   -0.25978    0.02797   -0.14924

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.309858    0.007191   10.089004    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110452    2.213212   10.123045    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612446    3.993234   10.801476    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773844    1.845759   10.900875    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286053    3.647586   11.634533    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469222    1.460797   11.653740    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960439    3.283959   12.521388    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175200    1.129155   12.511137    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675917    2.910815   13.364007    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897416    0.754896   13.366032    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.357793    2.568991   14.167970    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559614    0.376028   14.180526    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.105303    2.186880   14.982221    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284839    0.010845   15.019773    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794927    1.828023   15.810789    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577599    4.036655   15.820196    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478019    1.468177   16.652465    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281764    3.664362   16.647966    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189333    1.094493   17.517754    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986748    3.295689   17.549761    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902166    0.706901   18.255948    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707934    2.915446   18.250222    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584424    0.368550   19.036321    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350888    2.562388   19.008991    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845934    4.368621   10.086373    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678311    6.611006   10.056057    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.392269    6.231152   10.811064    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032194    5.836328   11.641607    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.763685    5.494556   12.519622    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478409    5.145675   13.370967    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.185943    4.763980   14.167853    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685596    6.600905   15.012203    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.893086    4.374721   15.008673    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377972    6.239055   15.819483    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099358    5.899591   16.701096    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792963    5.504276   17.440737    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479650    5.134754   18.240713    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.104221    4.763727   19.002174    ( 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 19:49:40  -112.737828  -1.92
iter:   2 19:50:20  -138.403578  -1.39  -1.92
iter:   3 19:51:03  -111.774116  -1.94  -1.51
iter:   4 19:51:50  -109.372952  -2.44  -2.11
iter:   5 19:52:36  -109.191034  -3.24  -2.56
iter:   6 19:53:25  -109.153991c -3.45  -2.73
iter:   7 19:54:10  -109.141302c -4.22  -2.89
iter:   8 19:54:56  -109.127425c -4.43  -2.90
iter:   9 19:55:38  -109.123813c -4.42  -3.09
iter:  10 19:56:15  -109.121881c -4.91  -3.24
iter:  11 19:57:02  -109.120712c -5.26  -3.36
iter:  12 19:57:49  -109.122156c -5.13  -3.45
iter:  13 19:58:29  -109.120653c -5.23  -3.46
iter:  14 19:59:08  -109.120046c -5.73  -3.48
iter:  15 20:00:04  -109.119806c -5.72  -3.70
iter:  16 20:00:57  -109.119758c -5.93  -3.87
iter:  17 20:01:43  -109.119715c -6.10  -4.01c
iter:  18 20:02:24  -109.119482c -6.27  -4.05c
iter:  19 20:03:07  -109.119584c -6.75  -4.18c
iter:  20 20:03:48  -109.119432c -6.85  -4.24c
iter:  21 20:04:25  -109.119436c -6.96  -4.31c
iter:  22 20:05:04  -109.119454c -7.14  -4.50c
iter:  23 20:05:46  -109.119486c -7.40c -4.65c

Converged after 23 iterations.

Dipole moment: (0.114299, 0.835502, -0.003658) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -185.711017
Potential:      +25.072594
External:        +0.000000
XC:             +55.260453
Entropy (-ST):   -2.083648
Local:           -2.699692
--------------------------
Free energy:   -110.161310
Extrapolated:  -109.119486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53330    1.46632
  0   283     -0.48779    1.27089
  0   284     -0.47304    1.20130
  0   285     -0.43742    1.02597

  1   282     -0.50116    1.33162
  1   283     -0.48402    1.25333
  1   284     -0.44877    1.08253
  1   285     -0.42471    0.96243


Fermi level: -0.43223

No gap

Forces in eV/Ang:
  0 Au    0.11347    0.01605    0.00065
  1 Pd    0.04475   -0.01150    0.00974
  2 Au   -0.01601    0.01354   -0.10978
  3 Pd    0.03671    0.01382    0.03491
  4 Pd   -0.06551    0.01092   -0.04790
  5 Pd   -0.03255   -0.01622   -0.03930
  6 Pd   -0.02670    0.06219    0.13341
  7 Pd   -0.06683   -0.02309    0.11055
  8 Pd    0.02694    0.05103   -0.04563
  9 Pd   -0.00389   -0.03629    0.00153
 10 Au    0.02030    0.03616   -0.08060
 11 Pd    0.01810   -0.04009   -0.07974
 12 Pd   -0.02189    0.01333    0.13066
 13 Au    0.04421   -0.02466    0.02393
 14 Pd   -0.01327    0.01111    0.03763
 15 Pd    0.04187   -0.01221   -0.04399
 16 Pd    0.04637   -0.03332   -0.13495
 17 Pd    0.09616   -0.04261   -0.16729
 18 Pd    0.05528    0.03246    0.11635
 19 Au    0.00632    0.02308    0.15915
 20 Pd    0.01408    0.00598    0.06761
 21 Pd   -0.03256    0.00678    0.02805
 22 Pd   -0.04565    0.03130    0.01659
 23 Pd   -0.05953    0.00591   -0.02774
 24 Pd    0.02832    0.02306    0.00694
 25 Pd    0.01345   -0.03902    0.01585
 26 Au   -0.03404   -0.01061   -0.09208
 27 Pd   -0.05695    0.00656    0.01082
 28 Au   -0.02745    0.00400    0.00332
 29 Pd    0.02882   -0.04309   -0.10472
 30 Au   -0.00380    0.00686   -0.01385
 31 Pd   -0.04993   -0.01321   -0.02718
 32 Pd   -0.02744    0.03119    0.07412
 33 Pd    0.07079   -0.06178   -0.06043
 34 Pd    0.13037   -0.00155    0.03789
 35 Pd    0.00933   -0.02684    0.06039
 36 Pd   -0.08707    0.01118   -0.01590
 37 Pd   -0.17481    0.01596   -0.00939

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.340405    0.012200   10.094187    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129823    2.215915   10.138718    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617498    3.987141   10.756991    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775869    1.852191   10.911209    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273220    3.646229   11.603530    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458460    1.456858   11.630686    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952886    3.294767   12.546313    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159916    1.131434   12.529966    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677833    2.916906   13.357950    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897317    0.750807   13.370307    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.355982    2.576240   14.154501    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557146    0.369548   14.169778    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.108613    2.188094   15.008575    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.292989    0.009017   15.033385    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792252    1.830357   15.823515    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582923    4.035492   15.817847    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485210    1.462642   16.633418    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301884    3.655946   16.619551    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204407    1.099668   17.562580    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.993949    3.298458   17.610401    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906834    0.701351   18.267310    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705688    2.912399   18.251707    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574408    0.375095   19.027350    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330253    2.562317   18.983954    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.844761    4.365049   10.092906    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686276    6.606733   10.056632    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.385965    6.228590   10.771778    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009426    5.830586   11.625916    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.758928    5.494907   12.516424    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480884    5.142210   13.354612    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.189756    4.765913   14.167889    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.681287    6.600805   15.015087    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.892382    4.374342   15.030953    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391909    6.229988   15.812925    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.132299    5.909464   16.729987    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802278    5.501302   17.452087    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460603    5.139336   18.232233    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.049064    4.767600   18.978447    ( 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 20:06:42  -110.787245  -1.85
iter:   2 20:07:26  -123.184397  -1.76  -2.09
iter:   3 20:08:06  -110.100921  -2.20  -1.69
iter:   4 20:08:44  -109.236729  -2.81  -2.29
iter:   5 20:09:20  -109.217057  -3.48  -2.79
iter:   6 20:10:05  -109.202407c -3.93  -2.80
iter:   7 20:11:04  -109.192557c -4.34  -2.94
iter:   8 20:11:46  -109.183962c -4.19  -3.00
iter:   9 20:12:38  -109.184615c -4.70  -3.23
iter:  10 20:13:27  -109.182156c -4.92  -3.27
iter:  11 20:14:14  -109.180953c -4.93  -3.41
iter:  12 20:14:50  -109.182386c -5.20  -3.59
iter:  13 20:15:30  -109.180745c -5.56  -3.60
iter:  14 20:16:13  -109.180462c -5.79  -3.60
iter:  15 20:17:00  -109.180353c -5.74  -3.84
iter:  16 20:17:45  -109.180580c -6.13  -3.99
iter:  17 20:18:33  -109.180408c -6.41  -3.96
iter:  18 20:19:20  -109.180305c -6.53  -4.09c
iter:  19 20:20:17  -109.180522c -6.73  -4.20c
iter:  20 20:21:00  -109.180253c -6.55  -4.13c
iter:  21 20:21:37  -109.180287c -7.07  -4.38c
iter:  22 20:22:13  -109.180294c -7.07  -4.64c
iter:  23 20:22:44  -109.180328c -7.54c -4.84c

Converged after 23 iterations.

Dipole moment: (-0.214158, 0.490274, 0.031662) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.317842
Potential:      +27.167230
External:        +0.000000
XC:             +55.694645
Entropy (-ST):   -2.066423
Local:           -2.691150
--------------------------
Free energy:   -110.213540
Extrapolated:  -109.180328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54706    1.47212
  0   283     -0.50395    1.28880
  0   284     -0.48374    1.19373
  0   285     -0.44727    1.01385

  1   282     -0.51543    1.34053
  1   283     -0.49540    1.24917
  1   284     -0.45826    1.06872
  1   285     -0.43262    0.94068


Fermi level: -0.44450

No gap

Forces in eV/Ang:
  0 Au    0.04113    0.01531    0.00982
  1 Pd   -0.00466   -0.02713    0.02879
  2 Au   -0.05786    0.03023   -0.01702
  3 Pd    0.01390    0.00721    0.03043
  4 Pd   -0.01858   -0.01015    0.03077
  5 Pd    0.01845   -0.00914    0.01497
  6 Pd   -0.01708   -0.01476    0.06241
  7 Pd    0.01027   -0.01567    0.04802
  8 Pd    0.00091    0.03730   -0.01226
  9 Pd   -0.01864    0.00828    0.00260
 10 Au    0.02204   -0.04020   -0.08845
 11 Pd    0.03456    0.01089   -0.09965
 12 Pd   -0.01010   -0.00385    0.08682
 13 Au    0.00213    0.00140    0.00140
 14 Pd    0.00944   -0.01821   -0.01184
 15 Pd    0.03973   -0.01775   -0.06497
 16 Pd    0.02209   -0.03007   -0.09150
 17 Pd    0.03242   -0.02131   -0.03643
 18 Pd    0.01810    0.03313    0.00389
 19 Au   -0.04702    0.04443    0.04072
 20 Pd    0.00719    0.02485    0.02773
 21 Pd   -0.02324    0.00948    0.01401
 22 Pd   -0.01369    0.01657    0.00642
 23 Pd   -0.01127    0.02736    0.01288
 24 Pd    0.03416    0.04651    0.01300
 25 Pd   -0.01485   -0.00722    0.03235
 26 Au   -0.01057   -0.01147   -0.01192
 27 Pd    0.02569    0.03014    0.05122
 28 Au   -0.01488   -0.01471    0.01910
 29 Pd    0.00486   -0.01503   -0.11280
 30 Au    0.00565    0.03757   -0.04602
 31 Pd    0.02435   -0.04198   -0.00441
 32 Pd   -0.01524    0.01216    0.04567
 33 Pd    0.01481   -0.02454   -0.04865
 34 Pd    0.01254   -0.02298   -0.02834
 35 Pd   -0.01079   -0.02420    0.05841
 36 Pd   -0.04750   -0.03158   -0.04124
 37 Pd   -0.05686    0.00752    0.07611

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.353890    0.015615   10.097594    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135736    2.214236   10.148600    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613139    3.988076   10.740599    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776904    1.855275   10.918073    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267858    3.644008   11.595951    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457632    1.454790   11.624296    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948748    3.295178   12.559277    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157309    1.131150   12.539669    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677668    2.922401   13.355390    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895037    0.751164   13.372137    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.357322    2.572351   14.141090    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560052    0.369711   14.155886    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.109551    2.187843   15.025651    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.294456    0.009515   15.038238    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792776    1.828731   15.826433    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588474    4.033124   15.810688    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489108    1.457881   16.619199    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310627    3.651396   16.609532    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210970    1.104771   17.577512    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991034    3.304145   17.634787    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909154    0.701975   18.272723    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703009    2.911985   18.252732    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570291    0.378642   19.023542    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322456    2.565454   18.976036    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847362    4.368422   10.097183    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687462    6.605482   10.060560    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382942    6.226231   10.757337    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005451    5.831717   11.625338    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.756438    5.492941   12.517014    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481035    5.140769   13.337078    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.192703    4.771365   14.162926    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684735    6.596050   15.017081    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.890982    4.374263   15.043407    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396927    6.225656   15.806648    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142458    5.910792   16.737113    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.804544    5.498054   17.461853    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.449985    5.136883   18.223976    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.025466    4.769629   18.978402    ( 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 20:23:36  -109.445140  -2.56
iter:   2 20:24:09  -113.218376  -2.48  -2.48
iter:   3 20:24:43  -109.342698  -2.89  -1.94
iter:   4 20:25:17  -109.207067  -3.60  -2.68
iter:   5 20:25:53  -109.202547c -4.19  -3.16
iter:   6 20:26:32  -109.199816c -4.87  -3.20
iter:   7 20:27:06  -109.198419c -4.86  -3.37
iter:   8 20:27:46  -109.197879c -5.12  -3.54
iter:   9 20:28:18  -109.198396c -5.55  -3.69
iter:  10 20:29:08  -109.197217c -5.74  -3.70
iter:  11 20:29:44  -109.197244c -5.86  -3.83
iter:  12 20:30:20  -109.197386c -6.02  -3.99
iter:  13 20:30:54  -109.197253c -6.42  -4.00c
iter:  14 20:31:33  -109.197225c -6.53  -4.19c
iter:  15 20:32:14  -109.197155c -6.69  -4.33c
iter:  16 20:32:46  -109.197235c -7.09  -4.42c
iter:  17 20:33:20  -109.197140c -7.30  -4.42c
iter:  18 20:34:00  -109.197171c -7.39  -4.49c
iter:  19 20:34:33  -109.197197c -7.54c -4.58c

Converged after 19 iterations.

Dipole moment: (-0.646386, 0.289173, 0.053528) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.872512
Potential:      +27.591380
External:        +0.000000
XC:             +55.792265
Entropy (-ST):   -2.058362
Local:           -2.679148
--------------------------
Free energy:   -110.226378
Extrapolated:  -109.197197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55252    1.47532
  0   283     -0.51131    1.30125
  0   284     -0.48781    1.19100
  0   285     -0.45053    1.00700

  1   282     -0.52097    1.34451
  1   283     -0.49987    1.24837
  1   284     -0.46229    1.06567
  1   285     -0.43518    0.93033


Fermi level: -0.44913

No gap

Forces in eV/Ang:
  0 Au   -0.00579    0.00866    0.00371
  1 Pd   -0.00824   -0.00505    0.01793
  2 Au   -0.02956    0.00012    0.01500
  3 Pd    0.00118   -0.00082    0.01632
  4 Pd    0.01063   -0.00212    0.03218
  5 Pd    0.01798    0.00080   -0.00322
  6 Pd   -0.00434   -0.02017    0.01690
  7 Pd    0.04388   -0.02136    0.01339
  8 Pd   -0.00880    0.01380    0.00809
  9 Pd   -0.00881    0.01254    0.01506
 10 Au    0.02707    0.01911   -0.03537
 11 Pd   -0.01059    0.01219   -0.06236
 12 Pd    0.00269   -0.00840    0.03402
 13 Au    0.04057   -0.01065    0.00249
 14 Pd    0.01332   -0.01297   -0.01820
 15 Pd    0.02848   -0.02267   -0.05492
 16 Pd   -0.00595    0.00059   -0.01362
 17 Pd   -0.01256    0.00836    0.00226
 18 Pd   -0.01035   -0.00377   -0.02956
 19 Au   -0.03667    0.03303    0.00562
 20 Pd   -0.00024    0.01738   -0.00597
 21 Pd   -0.01002   -0.00369   -0.01599
 22 Pd    0.00918   -0.00048   -0.01340
 23 Pd   -0.00331    0.00975    0.00828
 24 Pd   -0.00589    0.02136    0.00631
 25 Pd   -0.01144    0.01708    0.02011
 26 Au    0.02219   -0.00203    0.00907
 27 Pd    0.04245    0.01460    0.02728
 28 Au   -0.02169   -0.00451    0.04830
 29 Pd    0.01895   -0.00425   -0.05665
 30 Au   -0.02915    0.00038   -0.02178
 31 Pd    0.01747   -0.03817    0.00442
 32 Pd   -0.00124    0.00208    0.02283
 33 Pd   -0.00050   -0.00536   -0.04197
 34 Pd   -0.04460   -0.01635   -0.02087
 35 Pd   -0.01842   -0.00026    0.01809
 36 Pd   -0.00398   -0.02378   -0.04152
 37 Pd   -0.00822    0.01862    0.06648

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.356606    0.017586   10.098903    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136441    2.213413   10.153345    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608625    3.988515   10.738342    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777228    1.855968   10.921946    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267517    3.643326   11.597583    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459681    1.454485   11.621961    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947309    3.293137   12.564703    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161942    1.128103   12.544074    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676545    2.925854   13.355384    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893343    0.752250   13.374248    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.361270    2.573575   14.133549    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559697    0.371080   14.144578    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.110051    2.187053   15.034597    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.299593    0.008326   15.039710    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794473    1.826911   15.825620    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593450    4.029495   15.802277    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489273    1.456837   16.613843    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311341    3.651288   16.606871    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211515    1.105565   17.577970    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.986056    3.309520   17.641941    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909724    0.704369   18.273170    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700931    2.911321   18.250648    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570387    0.379426   19.020667    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319895    2.567349   18.974875    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847096    4.371815   10.099231    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686665    6.607181   10.064336    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.384529    6.225088   10.754622    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009803    5.833794   11.628540    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.753358    5.491817   12.522915    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483147    5.140040   13.324840    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.190223    4.772859   14.159346    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.687867    6.590133   15.018399    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.890131    4.374294   15.049800    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398369    6.223958   15.799953    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.139428    5.909112   16.736469    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802896    5.497214   17.466593    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.446679    5.133409   18.216535    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.018064    4.772652   18.986609    ( 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 20:35:23  -109.447943  -3.05
iter:   2 20:36:07  -113.970619  -2.42  -2.46
iter:   3 20:36:37  -109.316987  -2.90  -1.90
iter:   4 20:37:15  -109.210817  -3.73  -2.72
iter:   5 20:38:07  -109.206284c -4.53  -3.33
iter:   6 20:38:50  -109.205939c -5.18  -3.48
iter:   7 20:39:38  -109.205490c -5.20  -3.61
iter:   8 20:40:20  -109.205316c -5.69  -3.77
iter:   9 20:41:04  -109.205447c -6.05  -3.95
iter:  10 20:41:47  -109.204969c -6.16  -3.95
iter:  11 20:42:30  -109.205063c -6.14  -4.12c
iter:  12 20:43:19  -109.204861c -6.53  -4.11c
iter:  13 20:44:08  -109.204885c -6.99  -4.36c
iter:  14 20:45:00  -109.204809c -6.93  -4.34c
iter:  15 20:45:50  -109.204782c -7.03  -4.51c
iter:  16 20:46:40  -109.204902c -7.17  -4.51c
iter:  17 20:47:33  -109.204826c -7.61c -4.65c

Converged after 17 iterations.

Dipole moment: (-0.863600, 0.251073, 0.058199) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.630994
Potential:      +27.378378
External:        +0.000000
XC:             +55.756972
Entropy (-ST):   -2.055575
Local:           -2.681395
--------------------------
Free energy:   -110.232613
Extrapolated:  -109.204826

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55339    1.47644
  0   283     -0.51313    1.30685
  0   284     -0.48796    1.18889
  0   285     -0.45056    1.00419

  1   282     -0.52189    1.34599
  1   283     -0.50072    1.24963
  1   284     -0.46256    1.06414
  1   285     -0.43404    0.92177


Fermi level: -0.44972

No gap

Forces in eV/Ang:
  0 Au   -0.01661    0.00725    0.00093
  1 Pd   -0.00434    0.00938    0.01129
  2 Au   -0.00399   -0.00148    0.01530
  3 Pd    0.00132   -0.00258    0.00960
  4 Pd    0.01420    0.00058   -0.00033
  5 Pd    0.01137    0.00943   -0.01205
  6 Pd   -0.00233   -0.00913    0.00984
  7 Pd    0.02293   -0.00258    0.00122
  8 Pd    0.00155   -0.00512    0.00401
  9 Pd    0.00138    0.00318    0.01634
 10 Au    0.01203   -0.01129   -0.00601
 11 Pd    0.00827    0.01759   -0.02500
 12 Pd    0.01115   -0.00248    0.01295
 13 Au   -0.00441    0.00488    0.01362
 14 Pd    0.00085   -0.00451   -0.01051
 15 Pd    0.00369   -0.00710   -0.02812
 16 Pd    0.00393    0.00106   -0.01326
 17 Pd   -0.01154    0.01093    0.02778
 18 Pd   -0.01422   -0.01065   -0.01355
 19 Au   -0.02117    0.01080    0.00942
 20 Pd   -0.00650    0.00521   -0.01233
 21 Pd   -0.01257    0.00031   -0.02169
 22 Pd    0.00121   -0.00349   -0.01769
 23 Pd   -0.00039    0.00036   -0.00383
 24 Pd   -0.01072    0.00260    0.01098
 25 Pd    0.00620    0.00384    0.01714
 26 Au    0.02119   -0.00206   -0.00298
 27 Pd    0.01483    0.00479    0.00845
 28 Au    0.00302   -0.01475    0.02174
 29 Pd    0.00408    0.00526   -0.03186
 30 Au    0.00142    0.00301   -0.00769
 31 Pd    0.02121   -0.02011    0.01353
 32 Pd   -0.00613   -0.01371    0.02320
 33 Pd   -0.00786    0.01017   -0.02887
 34 Pd   -0.03444   -0.00739   -0.00513
 35 Pd   -0.00946    0.00524    0.00233
 36 Pd    0.00309   -0.00593   -0.03735
 37 Pd   -0.00672    0.01407    0.02958

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.366    15.366   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.674    81.674   1.3% ||
Hamiltonian:                                13.753     0.064   0.0% |
 Atomic:                                     3.064     2.118   0.0% |
  XC Correction:                             0.947     0.947   0.0% |
 Calculate atomic Hamiltonians:              6.149     6.149   0.1% |
 Communicate:                                0.136     0.136   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 4.300     4.300   0.1% |
LCAO initialization:                        57.720     0.427   0.0% |
 LCAO eigensolver:                           5.208     0.002   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.306     0.306   0.0% |
  Potential matrix:                          4.801     4.801   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              50.852    50.852   0.8% |
 Set positions (LCAO WFS):                   1.234     0.263   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.639     0.639   0.0% |
  ST tci:                                    0.253     0.253   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.689     0.689   0.0% |
Redistribute:                                0.022     0.022   0.0% |
SCF-cycle:                                6217.965   385.539   6.0% |-|
 Davidson:                                5008.359   974.400  15.2% |-----|
  Apply H:                                 520.348   508.937   7.9% |--|
   HMM T:                                   11.411    11.411   0.2% |
  Subspace diag:                           899.902     0.046   0.0% |
   calc_h_matrix:                          674.660   149.240   2.3% ||
    Apply H:                               525.421   512.804   8.0% |--|
     HMM T:                                 12.617    12.617   0.2% |
   diagonalize:                             18.039    18.039   0.3% |
   rotate_psi:                             207.157   207.157   3.2% ||
  calc. matrices:                         1908.173   883.884  13.8% |-----|
   Apply H:                               1024.288  1001.299  15.6% |-----|
    HMM T:                                  22.989    22.989   0.4% |
  diagonalize:                             338.917   338.917   5.3% |-|
  rotate_psi:                              366.620   366.620   5.7% |-|
 Density:                                  493.525     0.008   0.0% |
  Atomic density matrices:                   1.836     1.836   0.0% |
  Mix:                                     189.370   189.370   3.0% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          302.203   302.195   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              313.660     1.963   0.0% |
  Atomic:                                   51.216    27.245   0.4% |
   XC Correction:                           23.972    23.972   0.4% |
  Calculate atomic Hamiltonians:           143.196   143.196   2.2% ||
  Communicate:                               2.284     2.284   0.0% |
  Poisson:                                   1.083     1.083   0.0% |
  XC 3D grid:                              113.917   113.917   1.8% ||
 Orthonormalize:                            16.882     0.003   0.0% |
  calc_s_matrix:                             2.947     2.947   0.0% |
  inverse-cholesky:                          0.321     0.321   0.0% |
  projections:                               9.139     9.139   0.1% |
  rotate_psi_s:                              4.472     4.472   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.527    31.527   0.5% |
-------------------------------------------------------------------
Total:                                              6418.718 100.0%

Memory usage: 891.15 MiB
Date: Fri Mar 24 20:47:56 2023
