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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 03:04:07 2023
Arch:   x86_64
Pid:    72271
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: 174.70 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     Pd                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   PAu    Pd                   
              Pd    Pd       Pd    Pd          
              Pd      Au     Pd                
        Au             Au             Pd       
                PPd             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 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 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 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 Au    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 03:06:11  -140.361299
iter:   2 03:06:55  -134.307314  -1.31  -1.20
iter:   3 03:07:39  -142.660722  -1.47  -1.25
iter:   4 03:08:21  -126.292956  -1.46  -1.22
iter:   5 03:09:06  -118.293482  -0.67  -1.32
iter:   6 03:09:50  -114.062550  -1.57  -1.65
iter:   7 03:10:35  -111.686147  -2.19  -1.78
iter:   8 03:11:22  -110.880377  -1.84  -1.82
iter:   9 03:12:08  -109.977585  -2.43  -1.90
iter:  10 03:12:54  -108.745930  -2.34  -1.94
iter:  11 03:13:39  -108.722697  -2.64  -2.09
iter:  12 03:14:26  -108.558521c -3.16  -2.22
iter:  13 03:15:12  -108.638665c -3.33  -2.29
iter:  14 03:15:56  -108.631178c -3.13  -2.32
iter:  15 03:16:40  -108.510009c -3.34  -2.35
iter:  16 03:17:26  -108.338680  -3.62  -2.42
iter:  17 03:18:13  -108.314473c -3.93  -2.63
iter:  18 03:18:57  -108.303614c -3.94  -2.78
iter:  19 03:19:42  -108.307395c -3.91  -2.85
iter:  20 03:20:26  -108.291343c -4.49  -2.95
iter:  21 03:21:10  -108.298598c -4.79  -3.06
iter:  22 03:21:54  -108.287185c -4.93  -3.09
iter:  23 03:22:39  -108.287839c -5.06  -3.31
iter:  24 03:23:25  -108.287400c -5.62  -3.53
iter:  25 03:24:11  -108.288224c -5.96  -3.63
iter:  26 03:24:52  -108.286825c -5.89  -3.60
iter:  27 03:25:36  -108.287597c -5.70  -3.78
iter:  28 03:26:20  -108.286757c -6.22  -3.83
iter:  29 03:27:03  -108.286928c -6.71  -4.01c
iter:  30 03:27:47  -108.286570c -6.46  -4.04c
iter:  31 03:28:30  -108.286578c -6.93  -4.23c
iter:  32 03:29:16  -108.286641c -7.19  -4.28c
iter:  33 03:30:04  -108.286726c -7.11  -4.39c
iter:  34 03:30:46  -108.286767c -7.38  -4.52c
iter:  35 03:31:33  -108.286524c -7.48c -4.65c

Converged after 35 iterations.

Dipole moment: (-0.918312, -0.003509, 0.082896) |e|*Ang

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

Kinetic:       -174.577345
Potential:      +16.169460
External:        +0.000000
XC:             +53.899015
Entropy (-ST):   -2.101695
Local:           -2.726805
--------------------------
Free energy:   -109.337371
Extrapolated:  -108.286524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51455    1.43921
  0   283     -0.49875    1.37331
  0   284     -0.45931    1.19259
  0   285     -0.43220    1.05944

  1   282     -0.49541    1.35882
  1   283     -0.47323    1.25861
  1   284     -0.46441    1.21705
  1   285     -0.42118    1.00438


Fermi level: -0.42030

No gap

Forces in eV/Ang:
  0 Au    0.02261   -0.11649   -0.08076
  1 Pd    0.29908    0.08246    0.10716
  2 Pd   -0.27357   -0.04914    0.00904
  3 Pd   -0.00085    0.27969   -0.08862
  4 Au    0.02792    0.18525   -0.80227
  5 Pd   -0.33837   -0.01213   -0.38886
  6 Pd    0.17496    0.32945   -0.01913
  7 Au   -0.00691   -0.11734   -0.04696
  8 Pd   -0.05478    0.12204   -0.01298
  9 Au    0.13899    0.20002    0.02894
 10 Au   -0.32480   -0.07614    0.23521
 11 Pd    0.13806   -0.07651    0.30666
 12 Pd    0.14572    0.17509    0.12293
 13 Pd   -0.15653   -0.24328    0.20567
 14 Pd    0.10455    0.24449    0.14867
 15 Pd   -0.23324   -0.06690    0.05660
 16 Pd   -0.08494   -0.20766    0.21142
 17 Au    0.14514    0.06489    0.33669
 18 Pd    0.01765   -0.09413    0.39622
 19 Pd    0.21473    0.01863    0.27250
 20 Pd    0.04931    0.00698    0.01971
 21 Pd    0.01575   -0.07232   -0.10025
 22 Pd    0.02610    0.02889   -0.27880
 23 Pd   -0.18526   -0.04269   -0.34093
 24 Pd    0.03388   -0.16385    0.25879
 25 Pd    0.08762   -0.16312   -0.15022
 26 Au    0.11777   -0.01492   -0.61838
 27 Pd   -0.08231   -0.22141   -0.11124
 28 Pd   -0.14079   -0.40243   -0.04772
 29 Pd   -0.03322   -0.08702    0.18194
 30 Pd    0.26233    0.31856    0.00998
 31 Au   -0.09341   -0.09381    0.23209
 32 Pd   -0.10056   -0.08206   -0.04732
 33 Pd    0.13606    0.16054   -0.00382
 34 Pd    0.20740    0.22484    0.27200
 35 Pd   -0.01720   -0.10770    0.08447
 36 Pd   -0.05028    0.06253   -0.00548
 37 Pd   -0.19400   -0.00638   -0.47056

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.281910   -0.011649   10.060938    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.104389    2.206458   10.079730    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560043    4.025141   10.889143    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792482    1.859813   10.879377    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282441    3.682212   11.627238    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450980    1.464261   11.668578    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.989394    3.330263   12.524777    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.176374    1.087372   12.521993    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684506    2.943154   13.344617    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.909050    0.752739   13.348809    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.349753    2.556966   14.188661    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601206    0.358718   14.195806    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089053    2.215721   14.996658    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263996   -0.024328   15.004932    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803023    1.856292   15.818458    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564076    4.023366   15.809251    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476323    1.444708   16.643958    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.294163    3.670175   16.656485    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178830    1.089693   17.481663    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993371    3.299181   17.469291    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900082    0.733436   18.263237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691558    2.923717   18.251241    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590010    0.369258   19.052612    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363707    2.560312   19.046399    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872702    4.380039   10.094893    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672909    6.578324   10.053992    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.394010    6.226776   10.826401    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.066251    5.839757   11.696341    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752651    5.455287   12.521918    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481494    5.120460   13.364109    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203298    4.794648   14.166139    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.654806    6.585255   15.007575    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859258    4.388218   14.979633    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395838    6.244321   15.803208    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095222    5.884383   16.650016    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765010    5.484760   17.450488    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479788    5.135414   18.260718    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.157665    4.762155   19.033436    ( 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 03:32:47  -124.311724  -1.32
iter:   2 03:33:35  -191.782968  -0.72  -1.60
iter:   3 03:34:22  -117.361140  -1.44  -1.24
iter:   4 03:35:10  -110.074569  -1.94  -1.84
iter:   5 03:36:00  -108.978107  -2.53  -2.18
iter:   6 03:36:48  -109.170349  -2.88  -2.34
iter:   7 03:37:34  -108.662997  -2.99  -2.26
iter:   8 03:38:28  -108.594470  -3.94  -2.57
iter:   9 03:39:14  -108.568738c -3.60  -2.68
iter:  10 03:39:57  -108.556946c -3.94  -2.83
iter:  11 03:40:45  -108.554202c -4.46  -2.96
iter:  12 03:41:32  -108.552237c -4.63  -3.03
iter:  13 03:42:19  -108.578057c -4.62  -3.06
iter:  14 03:43:06  -108.548775c -4.41  -2.93
iter:  15 03:43:53  -108.548482c -5.02  -3.33
iter:  16 03:44:41  -108.548041c -5.52  -3.42
iter:  17 03:45:29  -108.548218c -5.12  -3.54
iter:  18 03:46:14  -108.547675c -5.56  -3.72
iter:  19 03:46:59  -108.547687c -5.92  -3.91
iter:  20 03:47:48  -108.548397c -6.29  -3.97
iter:  21 03:48:35  -108.547667c -6.51  -3.86
iter:  22 03:49:23  -108.547802c -6.43  -4.07c
iter:  23 03:50:07  -108.547791c -6.81  -4.19c
iter:  24 03:50:52  -108.547679c -6.88  -4.27c
iter:  25 03:51:38  -108.547709c -7.05  -4.31c
iter:  26 03:52:22  -108.547942c -7.07  -4.50c
iter:  27 03:52:58  -108.547669c -7.25  -4.48c
iter:  28 03:53:40  -108.547768c -7.66c -4.59c

Converged after 28 iterations.

Dipole moment: (-0.341720, 1.786444, -0.127775) |e|*Ang

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

Kinetic:       -181.837933
Potential:      +22.392065
External:        +0.000000
XC:             +54.668350
Entropy (-ST):   -2.096155
Local:           -2.722173
--------------------------
Free energy:   -109.595846
Extrapolated:  -108.547768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51467    1.42000
  0   283     -0.50442    1.37690
  0   284     -0.46473    1.19545
  0   285     -0.43552    1.05187

  1   282     -0.49673    1.34343
  1   283     -0.48038    1.26941
  1   284     -0.46473    1.19545
  1   285     -0.41726    0.96064


Fermi level: -0.42513

No gap

Forces in eV/Ang:
  0 Au    0.05404   -0.07332   -0.01078
  1 Pd    0.20129   -0.04202    0.07919
  2 Pd   -0.02649    0.04869    0.00469
  3 Pd   -0.03271    0.03981   -0.04501
  4 Au   -0.10966   -0.09689   -0.26842
  5 Pd   -0.05232    0.01568   -0.14001
  6 Pd   -0.14940   -0.01791    0.08346
  7 Au   -0.10215    0.07442    0.09639
  8 Pd    0.02985   -0.02362    0.02665
  9 Au    0.06649   -0.08056    0.01023
 10 Au    0.12811    0.03607   -0.05323
 11 Pd   -0.05450   -0.06249   -0.06205
 12 Pd   -0.08164    0.02506    0.06568
 13 Pd    0.09839    0.03752    0.06917
 14 Pd   -0.01969    0.02161    0.03355
 15 Pd   -0.00060    0.00847    0.08999
 16 Pd    0.07805   -0.00666    0.04525
 17 Au    0.05448   -0.01691   -0.18231
 18 Pd    0.06945    0.00224    0.24862
 19 Pd    0.11015   -0.00491    0.19529
 20 Pd    0.01141   -0.01106    0.04884
 21 Pd    0.00279   -0.00268    0.03256
 22 Pd   -0.02597    0.00679   -0.06866
 23 Pd   -0.15816   -0.04131   -0.11062
 24 Pd    0.00057   -0.01798    0.00880
 25 Pd    0.05663   -0.05808   -0.02665
 26 Au   -0.05374    0.05271   -0.27870
 27 Pd   -0.08743    0.06335   -0.11717
 28 Pd    0.05337    0.09791    0.05962
 29 Pd    0.10206    0.02521   -0.04309
 30 Pd   -0.07048   -0.09399   -0.00210
 31 Au   -0.04104    0.05395   -0.01283
 32 Pd   -0.04973   -0.02256    0.09480
 33 Pd   -0.00550   -0.05642   -0.00672
 34 Pd    0.18865    0.05871    0.18900
 35 Pd    0.00538   -0.06612    0.13114
 36 Pd   -0.10366    0.07654   -0.03452
 37 Pd   -0.09395    0.05279   -0.15128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288905   -0.023159   10.057751    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135499    2.203370   10.091722    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.550444    4.029811   10.889917    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788550    1.871149   10.871910    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269979    3.674975   11.576271    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436768    1.465851   11.642690    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975634    3.335864   12.534311    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.163992    1.093517   12.532420    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686790    2.943197   13.347501    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.920271    0.747803   13.350712    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.357443    2.559491   14.187821    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597931    0.349444   14.195590    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082711    2.222835   15.007404    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272087   -0.025558   15.018041    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803125    1.864624   15.825966    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558522    4.022807   15.821346    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483664    1.439031   16.654340    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.304091    3.669678   16.642589    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187552    1.087748   17.520717    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011594    3.299032   17.499058    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902606    0.732277   18.269542    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692262    2.921696   18.252779    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587517    0.370749   19.037845    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.340433    2.554367   19.025152    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873566    4.374037   10.102028    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681742    6.567542   10.047274    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.390349    6.232730   10.778527    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.053857    5.842132   11.679709    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755727    5.457541   12.527928    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492922    5.121429   13.363231    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201033    4.790892   14.166122    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.647701    6.589504   15.011495    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850946    4.383590   14.989861    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398379    6.241345   15.802314    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122664    5.896690   16.679018    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765249    5.474320   17.468161    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466206    5.146040   18.256460    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141867    4.768320   19.004278    ( 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 03:54:50  -112.794657  -1.89
iter:   2 03:55:37  -140.779655  -1.32  -1.89
iter:   3 03:56:21  -111.874711  -1.93  -1.49
iter:   4 03:57:15  -108.923304  -2.40  -2.07
iter:   5 03:58:03  -108.708101  -3.16  -2.53
iter:   6 03:58:47  -108.744162c -3.57  -2.71
iter:   7 03:59:40  -108.652623c -4.08  -2.67
iter:   8 04:00:26  -108.650227c -4.28  -2.98
iter:   9 04:01:11  -108.642769c -4.35  -3.03
iter:  10 04:01:58  -108.640679c -4.81  -3.23
iter:  11 04:02:42  -108.639495c -5.25  -3.32
iter:  12 04:03:28  -108.638615c -5.08  -3.41
iter:  13 04:04:13  -108.640889c -5.16  -3.42
iter:  14 04:04:58  -108.637953c -5.60  -3.55
iter:  15 04:05:39  -108.638058c -5.91  -3.63
iter:  16 04:06:19  -108.638085c -5.80  -3.81
iter:  17 04:07:05  -108.638165c -6.02  -3.99
iter:  18 04:07:54  -108.638015c -6.26  -4.05c
iter:  19 04:08:39  -108.637654c -6.48  -4.20c
iter:  20 04:09:27  -108.637918c -7.02  -4.28c
iter:  21 04:10:16  -108.637716c -6.94  -4.37c
iter:  22 04:11:04  -108.637834c -7.06  -4.45c
iter:  23 04:11:51  -108.637882c -7.47c -4.70c

Converged after 23 iterations.

Dipole moment: (-0.193930, 2.372386, -0.196307) |e|*Ang

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

Kinetic:       -185.248480
Potential:      +25.172606
External:        +0.000000
XC:             +55.206107
Entropy (-ST):   -2.082922
Local:           -2.726653
--------------------------
Free energy:   -109.679342
Extrapolated:  -108.637882

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51996    1.41001
  0   283     -0.51376    1.38389
  0   284     -0.47128    1.18989
  0   285     -0.44205    1.04603

  1   282     -0.50400    1.34151
  1   283     -0.48896    1.27346
  1   284     -0.47010    1.18417
  1   285     -0.42233    0.94754


Fermi level: -0.43284

No gap

Forces in eV/Ang:
  0 Au    0.08585   -0.02144    0.02781
  1 Pd    0.08537   -0.09413    0.04534
  2 Pd    0.01408    0.05480    0.00115
  3 Pd   -0.00497   -0.01281    0.02012
  4 Au   -0.08158   -0.04055   -0.14703
  5 Pd    0.01337    0.01075   -0.05307
  6 Pd   -0.09523   -0.03482    0.08281
  7 Au   -0.02238    0.00971    0.00619
  8 Pd    0.02558   -0.01229    0.03235
  9 Au   -0.02738   -0.03042   -0.03252
 10 Au   -0.00733   -0.00371   -0.09729
 11 Pd    0.02983    0.01473   -0.09208
 12 Pd    0.01666   -0.06683    0.07237
 13 Pd    0.00730    0.02818    0.03497
 14 Pd   -0.02262   -0.06042   -0.00346
 15 Pd    0.05582    0.01496   -0.00303
 16 Pd    0.06180    0.00486   -0.13228
 17 Au    0.02474   -0.00593   -0.09798
 18 Pd    0.08577    0.05490    0.16203
 19 Pd   -0.00454   -0.02269    0.12155
 20 Pd   -0.00226   -0.01912    0.03445
 21 Pd   -0.00988    0.00071    0.06843
 22 Pd   -0.05336   -0.01439    0.01418
 23 Pd   -0.06902    0.03783   -0.02329
 24 Pd   -0.00874    0.04184    0.00149
 25 Pd   -0.03777    0.01392    0.02060
 26 Au   -0.02149    0.00265   -0.14559
 27 Pd   -0.07711    0.04381   -0.03242
 28 Pd    0.00204    0.09842    0.05089
 29 Pd    0.06276   -0.00421   -0.07943
 30 Pd   -0.03266   -0.01835   -0.04642
 31 Au    0.01844    0.02360    0.02695
 32 Pd   -0.00636    0.00732    0.08356
 33 Pd   -0.00557   -0.04554   -0.01750
 34 Pd    0.09255   -0.00006    0.05604
 35 Pd    0.03556   -0.00086    0.09475
 36 Pd   -0.03970    0.02002   -0.03321
 37 Pd   -0.09140    0.02769   -0.02887

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.306680   -0.033485   10.059788    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.167779    2.187556   10.106130    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.544311    4.040190   10.890582    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786064    1.878320   10.870741    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251491    3.668188   11.517010    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.427526    1.468126   11.616546    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956736    3.337760   12.551937    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.154957    1.095767   12.537017    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691150    2.943158   13.353946    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.922605    0.743925   13.346489    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.354025    2.558653   14.174935    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603893    0.346816   14.185025    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085303    2.217400   15.026120    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274090   -0.025335   15.032790    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801077    1.861925   15.830959    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561783    4.023994   15.826792    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495743    1.434059   16.639810    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.314792    3.669544   16.625845    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205948    1.094654   17.570847    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.021946    3.295447   17.536450    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904087    0.728682   18.278304    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691146    2.919781   18.263315    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577902    0.369417   19.029496    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.316050    2.557581   19.006758    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873010    4.375899   10.109524    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680480    6.562718   10.045478    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.387149    6.235403   10.723835    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034329    5.846851   11.665489    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755019    5.468437   12.538227    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507716    5.119682   13.352465    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198918    4.791504   14.158440    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.646320    6.593701   15.021514    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844757    4.381547   15.007435    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400743    6.235075   15.798924    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.153116    5.905510   16.705022    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771069    5.468058   17.492896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453030    5.154865   18.248993    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.116664    4.775451   18.979512    ( 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 04:13:02  -110.897885  -1.87
iter:   2 04:13:50  -122.546656  -1.67  -2.03
iter:   3 04:14:39  -109.921441  -2.14  -1.69
iter:   4 04:15:25  -108.769079  -2.77  -2.22
iter:   5 04:16:14  -108.750473  -3.36  -2.73
iter:   6 04:17:01  -108.723016c -3.95  -2.73
iter:   7 04:17:47  -108.702386c -4.42  -2.90
iter:   8 04:18:34  -108.696070c -4.12  -3.05
iter:   9 04:19:23  -108.693585c -4.63  -3.23
iter:  10 04:20:09  -108.693844c -4.99  -3.37
iter:  11 04:20:59  -108.694379c -5.25  -3.35
iter:  12 04:21:45  -108.691906c -5.18  -3.47
iter:  13 04:22:32  -108.692153c -5.60  -3.62
iter:  14 04:23:19  -108.691712c -5.94  -3.79
iter:  15 04:24:06  -108.691975c -5.71  -3.80
iter:  16 04:24:52  -108.692157c -6.19  -3.99
iter:  17 04:25:40  -108.691745c -6.67  -3.99
iter:  18 04:26:26  -108.692006c -6.39  -4.04c
iter:  19 04:27:14  -108.691757c -6.55  -4.14c
iter:  20 04:28:00  -108.691842c -7.22  -4.29c
iter:  21 04:28:47  -108.691686c -6.93  -4.33c
iter:  22 04:29:36  -108.691712c -7.08  -4.40c
iter:  23 04:30:21  -108.692049c -7.06  -4.47c
iter:  24 04:31:07  -108.691804c -7.39  -4.37c
iter:  25 04:31:55  -108.691827c -7.78c -4.83c

Converged after 25 iterations.

Dipole moment: (-0.026306, 2.745118, -0.242138) |e|*Ang

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

Kinetic:       -188.354007
Potential:      +27.690385
External:        +0.000000
XC:             +55.726633
Entropy (-ST):   -2.065379
Local:           -2.722149
--------------------------
Free energy:   -109.724516
Extrapolated:  -108.691827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53015    1.40744
  0   283     -0.52426    1.38257
  0   284     -0.48156    1.18734
  0   285     -0.45319    1.04771

  1   282     -0.51555    1.34482
  1   283     -0.49844    1.26731
  1   284     -0.47837    1.17192
  1   285     -0.43252    0.94444


Fermi level: -0.44364

No gap

Forces in eV/Ang:
  0 Au    0.03372    0.01894    0.00262
  1 Pd   -0.03435   -0.05279   -0.00483
  2 Pd   -0.01208    0.03205   -0.00414
  3 Pd    0.04625   -0.01407    0.06433
  4 Au    0.02849   -0.02392   -0.02851
  5 Pd    0.04496   -0.00338   -0.00272
  6 Pd   -0.01305    0.00211    0.02764
  7 Au   -0.01723    0.01585    0.01618
  8 Pd   -0.05366    0.02359    0.00315
  9 Au   -0.01016   -0.01994   -0.01904
 10 Au    0.04797    0.01758   -0.10430
 11 Pd   -0.01844    0.02139   -0.10733
 12 Pd    0.00485   -0.07108    0.02312
 13 Pd    0.01145    0.02169   -0.00744
 14 Pd    0.02264   -0.05966   -0.00781
 15 Pd    0.03888   -0.00641   -0.04503
 16 Pd    0.00762    0.00901   -0.07661
 17 Au    0.00226   -0.02179   -0.04794
 18 Pd    0.01846    0.06398    0.05126
 19 Pd   -0.06296   -0.00407    0.03746
 20 Pd    0.00991    0.00047    0.04254
 21 Pd   -0.01193   -0.01584    0.02351
 22 Pd   -0.02046    0.00810    0.01385
 23 Pd    0.01034    0.05800    0.01928
 24 Pd   -0.02306    0.02398    0.03857
 25 Pd   -0.03195    0.02737    0.03231
 26 Au    0.00008   -0.00456   -0.01982
 27 Pd   -0.03106   -0.00998    0.02768
 28 Pd   -0.04499    0.00984    0.05760
 29 Pd    0.00262    0.03081   -0.07769
 30 Pd   -0.00782   -0.01558   -0.03932
 31 Au    0.02984   -0.04760    0.02143
 32 Pd    0.03658    0.00588    0.05758
 33 Pd    0.03270   -0.00350   -0.04713
 34 Pd   -0.02127   -0.00577   -0.03436
 35 Pd    0.02496    0.02945    0.04715
 36 Pd    0.01647   -0.04076   -0.00580
 37 Pd   -0.05889    0.00531    0.09325

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.314719   -0.034475   10.059961    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.173246    2.178181   10.109591    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.540166    4.046318   10.890297    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790829    1.879667   10.877379    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250417    3.663699   11.495961    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.429140    1.468261   11.608025    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950710    3.339637   12.559391    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149935    1.098497   12.540805    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685527    2.946280   13.355750    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.923263    0.740710   13.343688    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.359384    2.560750   14.160374    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602650    0.347809   14.170723    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085987    2.208915   15.033644    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276365   -0.023299   15.036319    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803696    1.855588   15.832001    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566011    4.023226   15.823682    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499410    1.433237   16.629463    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.318320    3.666954   16.616283    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212414    1.103255   17.590932    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018506    3.294340   17.551356    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905924    0.727994   18.285738    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689604    2.917150   18.267993    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573501    0.370384   19.027552    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.310133    2.564483   19.002877    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870270    4.378166   10.116841    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677491    6.563708   10.048062    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.386450    6.235921   10.705364    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025606    5.846262   11.664340    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749454    5.470961   12.547593    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511798    5.123038   13.341399    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197902    4.789989   14.152317    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.648755    6.588911   15.026797    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847016    4.381237   15.018535    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.405693    6.233559   15.792490    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.159269    5.908147   16.709095    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775124    5.469197   17.505061    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451154    5.152731   18.246502    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.102957    4.777999   18.982386    ( 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 04:33:04  -108.928087  -2.64
iter:   2 04:33:50  -111.003385  -2.65  -2.52
iter:   3 04:34:37  -108.815455  -2.99  -2.07
iter:   4 04:35:24  -108.722416  -3.76  -2.71
iter:   5 04:36:13  -108.714230c -4.28  -3.14
iter:   6 04:37:00  -108.713801c -4.86  -3.21
iter:   7 04:37:47  -108.709536c -4.85  -3.34
iter:   8 04:38:36  -108.708995c -5.23  -3.55
iter:   9 04:39:23  -108.709901c -5.46  -3.66
iter:  10 04:40:13  -108.708316c -5.77  -3.78
iter:  11 04:41:00  -108.708821c -5.98  -3.81
iter:  12 04:41:49  -108.708761c -6.34  -4.04c
iter:  13 04:42:38  -108.708787c -6.40  -4.14c
iter:  14 04:43:23  -108.708680c -6.49  -4.29c
iter:  15 04:44:10  -108.708816c -7.01  -4.38c
iter:  16 04:45:00  -108.708546c -7.15  -4.35c
iter:  17 04:45:46  -108.708723c -7.41c -4.46c

Converged after 17 iterations.

Dipole moment: (0.016411, 2.742175, -0.244138) |e|*Ang

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

Kinetic:       -189.345823
Potential:      +28.464596
External:        +0.000000
XC:             +55.913962
Entropy (-ST):   -2.059153
Local:           -2.711881
--------------------------
Free energy:   -109.738300
Extrapolated:  -108.708723

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53329    1.40317
  0   283     -0.52802    1.38084
  0   284     -0.48650    1.19105
  0   285     -0.45773    1.04958

  1   282     -0.52023    1.34708
  1   283     -0.50093    1.25954
  1   284     -0.48149    1.16683
  1   285     -0.43820    0.95197


Fermi level: -0.44781

No gap

Forces in eV/Ang:
  0 Au    0.00009    0.02063    0.00972
  1 Pd   -0.02470   -0.01912   -0.00845
  2 Pd   -0.00257    0.01011    0.00588
  3 Pd    0.01638    0.00399    0.04350
  4 Au    0.02210    0.00183   -0.01559
  5 Pd    0.03410    0.00367    0.00075
  6 Pd    0.00897   -0.01958    0.00363
  7 Au    0.02254   -0.02346   -0.00957
  8 Pd   -0.01379    0.01806    0.00228
  9 Au   -0.03763   -0.00397   -0.00386
 10 Au   -0.01513    0.03049   -0.05644
 11 Pd    0.00913    0.03499   -0.06035
 12 Pd    0.03642   -0.04122    0.01018
 13 Pd   -0.00992    0.00459   -0.00030
 14 Pd    0.00485   -0.02685    0.01012
 15 Pd    0.03266   -0.01921   -0.02798
 16 Pd   -0.00030    0.01662   -0.03053
 17 Au   -0.00176    0.00712    0.00903
 18 Pd   -0.00710    0.01414    0.00783
 19 Pd   -0.03846    0.01560    0.00381
 20 Pd    0.00696   -0.00647    0.01336
 21 Pd   -0.01505   -0.00480   -0.01884
 22 Pd    0.00703    0.01137   -0.00672
 23 Pd    0.02112    0.03423    0.01001
 24 Pd   -0.02830    0.00138    0.04239
 25 Pd   -0.01517    0.01795    0.04323
 26 Au    0.00684   -0.01712    0.00186
 27 Pd    0.01073   -0.00081    0.01148
 28 Pd   -0.03707    0.00252    0.02342
 29 Pd   -0.01279    0.00239   -0.05428
 30 Pd    0.01579    0.00653   -0.01095
 31 Au    0.02580   -0.02394    0.03929
 32 Pd    0.00068   -0.01531    0.05606
 33 Pd    0.02484    0.00335   -0.02473
 34 Pd   -0.04442   -0.01231   -0.02185
 35 Pd    0.00672    0.01972    0.01570
 36 Pd    0.02066   -0.03318   -0.02394
 37 Pd   -0.03249   -0.00578    0.05431

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.318564   -0.032598   10.061473    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.174244    2.171039   10.110683    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.537765    4.050835   10.891204    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794717    1.881478   10.886122    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251977    3.661282   11.481505    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.434253    1.469110   11.602891    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948047    3.337149   12.563892    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150455    1.096521   12.541737    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681740    2.950056   13.357179    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.918308    0.738064   13.342108    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.360036    2.566698   14.145449    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603272    0.352985   14.155250    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091280    2.199551   15.039103    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276627   -0.021532   15.038674    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805177    1.849329   15.834516    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572697    4.019980   15.819231    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501737    1.435336   16.621173    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.320168    3.667018   16.612138    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214734    1.108693   17.603234    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012652    3.296313   17.560279    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907860    0.726521   18.291227    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686668    2.915355   18.267187    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572582    0.372595   19.024759    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.309092    2.571997   19.001369    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864791    4.378974   10.126555    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674627    6.566127   10.055492    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.386690    6.233992   10.694667    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022825    5.846629   11.664141    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742076    5.473400   12.555495    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512616    5.124802   13.328189    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199359    4.789621   14.148213    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653225    6.584038   15.035113    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.847207    4.378363   15.032805    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.411451    6.232872   15.786120    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.157147    5.908029   16.709771    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777812    5.471854   17.513866    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.452357    5.147727   18.241257    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.091275    4.778703   18.989702    ( 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 04:46:56  -109.100428  -2.73
iter:   2 04:47:43  -115.312765  -2.23  -2.36
iter:   3 04:48:30  -109.104935  -2.71  -1.83
iter:   4 04:49:18  -108.752269  -3.39  -2.50
iter:   5 04:50:04  -108.723403  -4.11  -3.00
iter:   6 04:50:52  -108.722338c -4.80  -3.29
iter:   7 04:51:40  -108.718530c -4.85  -3.37
iter:   8 04:52:27  -108.718143c -5.21  -3.56
iter:   9 04:53:15  -108.718742c -5.67  -3.71
iter:  10 04:54:02  -108.717611c -5.92  -3.83
iter:  11 04:54:51  -108.718111c -5.89  -3.79
iter:  12 04:55:38  -108.718177c -6.17  -4.08c
iter:  13 04:56:25  -108.718024c -6.50  -4.11c
iter:  14 04:57:14  -108.718130c -6.77  -4.27c
iter:  15 04:58:03  -108.717949c -6.82  -4.29c
iter:  16 04:58:48  -108.717975c -7.10  -4.44c
iter:  17 04:59:33  -108.717817c -7.20  -4.49c
iter:  18 05:00:22  -108.717887c -7.49c -4.48c

Converged after 18 iterations.

Dipole moment: (-0.199051, 2.527197, -0.218646) |e|*Ang

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

Kinetic:       -189.722133
Potential:      +28.768804
External:        +0.000000
XC:             +55.973471
Entropy (-ST):   -2.056853
Local:           -2.709602
--------------------------
Free energy:   -109.746314
Extrapolated:  -108.717887

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53347    1.39775
  0   283     -0.52918    1.37956
  0   284     -0.48935    1.19776
  0   285     -0.45900    1.04860

  1   282     -0.52215    1.34907
  1   283     -0.50084    1.25226
  1   284     -0.48202    1.16229
  1   285     -0.44152    0.96127


Fermi level: -0.44927

No gap

Forces in eV/Ang:
  0 Au   -0.01654    0.00305   -0.01056
  1 Pd    0.00209    0.00408   -0.01821
  2 Pd   -0.00969   -0.00623   -0.00126
  3 Pd   -0.00201    0.00788    0.01111
  4 Au    0.02605    0.01716   -0.00494
  5 Pd    0.00045    0.00502   -0.00941
  6 Pd    0.01036   -0.00089    0.01155
  7 Au    0.00642   -0.00604    0.00495
  8 Pd   -0.01583    0.00864    0.01039
  9 Au    0.00252    0.00104    0.03311
 10 Au    0.01018    0.01302    0.00093
 11 Pd    0.00378    0.01254   -0.00622
 12 Pd   -0.00712    0.00240    0.00845
 13 Pd   -0.00883    0.00045    0.01070
 14 Pd    0.00432   -0.00247   -0.00190
 15 Pd    0.00113   -0.00876   -0.02040
 16 Pd    0.00507    0.00891   -0.00860
 17 Au    0.01414   -0.00467   -0.00004
 18 Pd   -0.02080   -0.01982   -0.02265
 19 Pd   -0.01132    0.01160   -0.00337
 20 Pd    0.00345   -0.00150   -0.00108
 21 Pd   -0.00433    0.00156   -0.03452
 22 Pd    0.01965    0.00749   -0.02220
 23 Pd    0.00548    0.00032   -0.00426
 24 Pd   -0.01574   -0.00710    0.02173
 25 Pd   -0.00097   -0.00855    0.01298
 26 Au    0.01680   -0.00085    0.01013
 27 Pd    0.00848   -0.01167    0.00761
 28 Pd   -0.01979   -0.02932    0.03539
 29 Pd   -0.00458    0.01625   -0.00949
 30 Pd    0.01683    0.01376   -0.00486
 31 Au   -0.00195   -0.02630    0.01740
 32 Pd   -0.00597   -0.00731    0.01697
 33 Pd    0.01921    0.01048   -0.03281
 34 Pd   -0.02380   -0.00005   -0.00301
 35 Pd   -0.01345    0.00258   -0.00655
 36 Pd    0.00897   -0.00622   -0.02920
 37 Pd   -0.00550    0.00093    0.01391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.317926   -0.031705   10.060626    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.174822    2.169091   10.108768    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.536031    4.051613   10.891239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795684    1.882668   10.890161    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.255485    3.662341   11.476895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436044    1.469985   11.600335    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948058    3.336132   12.566989    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151071    1.095593   12.542890    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678565    2.952101   13.358992    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.917291    0.737094   13.345695    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362196    2.570011   14.140717    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603679    0.355981   14.149415    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091535    2.196825   15.041868    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275911   -0.020614   15.040609    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806100    1.846792   15.834778    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575029    4.018125   15.815325    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503319    1.437170   16.617119    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.322476    3.666205   16.610065    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213101    1.108167   17.604248    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009353    3.298158   17.562710    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908820    0.725908   18.292878    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685289    2.915043   18.263068    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574513    0.374097   19.021475    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.309322    2.574347   19.000594    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861256    4.378624   10.131808    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673510    6.565882   10.059282    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388673    6.233474   10.692819    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022730    5.845503   11.665077    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737616    5.470983   12.562559    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512578    5.127592   13.322840    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201445    4.790787   14.146190    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.654326    6.579371   15.039402    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846737    4.376817   15.039215    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.415417    6.233714   15.780022    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.153837    5.907899   16.709549    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777049    5.473009   17.515892    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453689    5.145547   18.236113    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.087066    4.779179   18.993918    ( 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 05:01:33  -108.746115  -3.37
iter:   2 05:02:25  -108.918883  -3.69  -3.03
iter:   3 05:03:26  -108.759318c -3.90  -2.52
iter:   4 05:04:16  -108.721859c -4.70  -2.95
iter:   5 05:05:02  -108.721503c -5.45  -3.61
iter:   6 05:05:51  -108.721381c -5.68  -3.73
iter:   7 05:06:41  -108.721363c -5.74  -3.86
iter:   8 05:07:31  -108.721312c -6.09  -4.07c
iter:   9 05:08:16  -108.721580c -6.30  -4.13c
iter:  10 05:09:04  -108.721021c -6.61  -4.17c
iter:  11 05:09:51  -108.721238c -6.64  -4.15c
iter:  12 05:10:35  -108.721208c -6.94  -4.51c
iter:  13 05:11:22  -108.721171c -7.29  -4.67c
iter:  14 05:12:09  -108.721182c -7.38  -4.76c
iter:  15 05:12:53  -108.721177c -7.67c -4.88c

Converged after 15 iterations.

Dipole moment: (-0.316957, 2.428765, -0.206349) |e|*Ang

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

Kinetic:       -189.669673
Potential:      +28.742519
External:        +0.000000
XC:             +55.954299
Entropy (-ST):   -2.055701
Local:           -2.720472
--------------------------
Free energy:   -109.749027
Extrapolated:  -108.721177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53278    1.39481
  0   283     -0.52910    1.37916
  0   284     -0.49022    1.20190
  0   285     -0.45881    1.04762

  1   282     -0.52219    1.34921
  1   283     -0.49988    1.24775
  1   284     -0.48156    1.16002
  1   285     -0.44231    0.96518


Fermi level: -0.44928

No gap

Forces in eV/Ang:
  0 Au   -0.01449   -0.00297   -0.00569
  1 Pd    0.00120    0.00056   -0.00380
  2 Pd    0.00206   -0.00288    0.00474
  3 Pd   -0.00922   -0.00290    0.01107
  4 Au    0.01011    0.00471   -0.00109
  5 Pd    0.00346    0.00788   -0.00744
  6 Pd   -0.00329   -0.01473    0.01275
  7 Au    0.00567   -0.00623   -0.00230
  8 Pd    0.00569   -0.00207    0.00775
  9 Au   -0.00221   -0.00075    0.01979
 10 Au    0.00349    0.00809    0.00017
 11 Pd    0.01314    0.01175   -0.00254
 12 Pd    0.00029   -0.00284    0.00385
 13 Pd   -0.00261    0.00060    0.00492
 14 Pd   -0.00537    0.00117    0.00202
 15 Pd    0.00351   -0.00479   -0.01189
 16 Pd    0.00343    0.00843   -0.00503
 17 Au    0.00586    0.00712    0.00816
 18 Pd   -0.01208   -0.01829   -0.01383
 19 Pd   -0.00118   -0.00025    0.00503
 20 Pd    0.00042    0.00067   -0.00581
 21 Pd    0.00066    0.00281   -0.02622
 22 Pd    0.01157    0.00583   -0.02131
 23 Pd   -0.00010   -0.00569   -0.00950
 24 Pd   -0.00998    0.00153    0.01131
 25 Pd   -0.00154   -0.00590    0.01939
 26 Au    0.00418    0.00897    0.00709
 27 Pd    0.01252    0.00609   -0.00158
 28 Pd   -0.00703   -0.00781    0.02035
 29 Pd    0.00545    0.00008   -0.00474
 30 Pd    0.00871    0.01042   -0.00304
 31 Au   -0.00750   -0.00343    0.00693
 32 Pd   -0.01538   -0.00970    0.01616
 33 Pd    0.01085    0.00527   -0.01976
 34 Pd   -0.01114    0.00048    0.00597
 35 Pd   -0.01193   -0.00452    0.00082
 36 Pd    0.00226    0.00382   -0.03026
 37 Pd   -0.00129    0.00156   -0.00238

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.317206   -0.030698   10.059670    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.175474    2.166893   10.106606    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.534073    4.052492   10.891278    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796776    1.884011   10.894721    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.259444    3.663537   11.471691    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438066    1.470973   11.597450    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948070    3.334984   12.570484    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151767    1.094546   12.544192    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674980    2.954410   13.361038    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.916144    0.735998   13.349744    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364636    2.573751   14.135375    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604139    0.359363   14.142828    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091823    2.193747   15.044990    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275103   -0.019579   15.042793    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807142    1.843929   15.835074    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577662    4.016031   15.810916    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505104    1.439240   16.612542    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.325083    3.665287   16.607725    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211258    1.107573   17.605392    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005629    3.300240   17.565455    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909904    0.725216   18.294742    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683733    2.914691   18.258417    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576693    0.375792   19.017768    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.309581    2.577000   18.999719    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857266    4.378229   10.137737    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672248    6.565604   10.063561    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.390912    6.232890   10.690733    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022622    5.844232   11.666133    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.732582    5.468255   12.570533    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512534    5.130741   13.316801    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203801    4.792102   14.143907    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.655568    6.574102   15.044242    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846207    4.375071   15.046451    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.419894    6.234664   15.773139    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.150101    5.907753   16.709299    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776189    5.474313   17.518179    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455192    5.143088   18.230305    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.082315    4.779716   18.998678    ( 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 05:14:04  -108.746303  -3.27
iter:   2 05:14:51  -108.839859  -3.72  -3.01
iter:   3 05:15:39  -108.781746c -3.93  -2.64
iter:   4 05:16:26  -108.723347c -4.58  -2.84
iter:   5 05:17:12  -108.723034c -5.31  -3.57
iter:   6 05:17:59  -108.722967c -5.57  -3.68
iter:   7 05:18:46  -108.723007c -5.65  -3.81
iter:   8 05:19:31  -108.722936c -5.94  -4.01c
iter:   9 05:20:20  -108.723178c -6.25  -4.08c
iter:  10 05:21:07  -108.722590c -6.45  -4.11c
iter:  11 05:21:53  -108.722820c -6.65  -4.20c
iter:  12 05:22:40  -108.722705c -6.72  -4.41c
iter:  13 05:23:28  -108.722709c -7.17  -4.56c
iter:  14 05:24:14  -108.722715c -7.31  -4.66c
iter:  15 05:25:01  -108.722724c -7.38  -4.76c
iter:  16 05:25:48  -108.722874c -7.65c -4.87c

Converged after 16 iterations.

Dipole moment: (-0.452048, 2.316372, -0.193747) |e|*Ang

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

Kinetic:       -189.559717
Potential:      +28.656414
External:        +0.000000
XC:             +55.927619
Entropy (-ST):   -2.054010
Local:           -2.720185
--------------------------
Free energy:   -109.749879
Extrapolated:  -108.722874

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53252    1.39306
  0   283     -0.52906    1.37831
  0   284     -0.49145    1.20701
  0   285     -0.45879    1.04675

  1   282     -0.52249    1.34984
  1   283     -0.49905    1.24312
  1   284     -0.48101    1.15654
  1   285     -0.44335    0.96956


Fermi level: -0.44944

No gap

Forces in eV/Ang:
  0 Au   -0.00964   -0.00903    0.00052
  1 Pd    0.00650   -0.00258    0.00933
  2 Pd    0.01266   -0.00266    0.01137
  3 Pd   -0.01995   -0.01426    0.00558
  4 Au   -0.00935   -0.01056    0.00349
  5 Pd    0.00139    0.01352   -0.00304
  6 Pd   -0.01571   -0.02790    0.01092
  7 Au    0.00396   -0.00699   -0.01067
  8 Pd    0.03247   -0.01529    0.00395
  9 Au   -0.00719   -0.00245    0.00604
 10 Au   -0.00481    0.00283    0.00272
 11 Pd    0.02372    0.00991    0.01239
 12 Pd    0.00362   -0.00313   -0.00048
 13 Pd    0.00457    0.00038    0.00095
 14 Pd   -0.01728    0.00880    0.00889
 15 Pd    0.00214    0.00334    0.00240
 16 Pd    0.00024    0.00832    0.00717
 17 Au   -0.00390    0.02033    0.02002
 18 Pd   -0.00337   -0.02097   -0.00808
 19 Pd    0.01296   -0.01439    0.01356
 20 Pd   -0.00440    0.00357   -0.01369
 21 Pd    0.00757    0.00652   -0.01554
 22 Pd    0.00296    0.00347   -0.01640
 23 Pd   -0.00725   -0.01471   -0.01251
 24 Pd    0.00126    0.00863   -0.00398
 25 Pd    0.00083   -0.00626    0.02174
 26 Au   -0.01158    0.02096    0.00267
 27 Pd    0.01979    0.02641   -0.00992
 28 Pd    0.01148    0.01207   -0.00022
 29 Pd    0.01414   -0.01930    0.01049
 30 Pd   -0.00115    0.00661    0.00389
 31 Au   -0.01328    0.02234   -0.00294
 32 Pd   -0.02490   -0.00991    0.00922
 33 Pd   -0.00366    0.00055    0.00125
 34 Pd    0.00364    0.00051    0.01908
 35 Pd   -0.01135   -0.01226    0.00657
 36 Pd   -0.00569    0.01900   -0.02923
 37 Pd    0.00748    0.00347   -0.01980

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.939    30.938   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    129.277   129.277   1.5% ||
Hamiltonian:                                18.686     0.157   0.0% |
 Atomic:                                     2.967     1.476   0.0% |
  XC Correction:                             1.490     1.490   0.0% |
 Calculate atomic Hamiltonians:              9.168     9.168   0.1% |
 Communicate:                                0.087     0.087   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 6.230     6.230   0.1% |
LCAO initialization:                        66.849     0.572   0.0% |
 LCAO eigensolver:                           6.586     0.003   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.027     0.027   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.299     0.299   0.0% |
  Potential matrix:                          6.168     6.168   0.1% |
  Sum over cells:                            0.053     0.053   0.0% |
 LCAO to grid:                              57.913    57.913   0.7% |
 Set positions (LCAO WFS):                   1.778     0.404   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.895     0.895   0.0% |
  ST tci:                                    0.385     0.385   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.704     0.704   0.0% |
Redistribute:                                0.061     0.061   0.0% |
SCF-cycle:                                8228.665   206.815   2.4% ||
 Davidson:                                6925.708  1234.560  14.5% |-----|
  Apply H:                                 733.701   715.242   8.4% |--|
   HMM T:                                   18.459    18.459   0.2% |
  Subspace diag:                          1208.897     0.066   0.0% |
   calc_h_matrix:                          921.636   169.496   2.0% ||
    Apply H:                               752.139   730.762   8.6% |--|
     HMM T:                                 21.378    21.378   0.3% |
   diagonalize:                             20.230    20.230   0.2% |
   rotate_psi:                             266.965   266.965   3.1% ||
  calc. matrices:                         2459.226  1000.050  11.7% |----|
   Apply H:                               1459.176  1422.041  16.7% |------|
    HMM T:                                  37.135    37.135   0.4% |
  diagonalize:                             829.393   829.393   9.7% |---|
  rotate_psi:                              459.930   459.930   5.4% |-|
 Density:                                  654.179     0.014   0.0% |
  Atomic density matrices:                   2.793     2.793   0.0% |
  Mix:                                     257.576   257.576   3.0% ||
  Multipole moments:                         0.152     0.152   0.0% |
  Pseudo density:                          393.645   393.633   4.6% |-|
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                              418.576     2.835   0.0% |
  Atomic:                                   95.602    66.682   0.8% |
   XC Correction:                           28.920    28.920   0.3% |
  Calculate atomic Hamiltonians:           193.268   193.268   2.3% ||
  Communicate:                               2.038     2.038   0.0% |
  Poisson:                                   1.685     1.685   0.0% |
  XC 3D grid:                              123.148   123.148   1.4% ||
 Orthonormalize:                            23.387     0.005   0.0% |
  calc_s_matrix:                             3.487     3.487   0.0% |
  inverse-cholesky:                          0.371     0.371   0.0% |
  projections:                              13.542    13.542   0.2% |
  rotate_psi_s:                              5.983     5.983   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      43.299    43.299   0.5% |
-------------------------------------------------------------------
Total:                                              8518.481 100.0%

Memory usage: 899.81 MiB
Date: Mon Mar 27 05:26:05 2023
