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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 03:28:41 2023
Arch:   x86_64
Pid:    66009
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.16 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Au          
              Pd      Pd     Au                
        Pd             Au             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Au             Pd          
              Pd      Au    PPd                
        Pd             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

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

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:30:40  -146.043292
iter:   2 03:31:18  -137.111410  -1.28  -1.20
iter:   3 03:32:01  -143.016819  -1.48  -1.26
iter:   4 03:32:47  -138.125585  -1.25  -1.24
iter:   5 03:33:24  -126.153465  -0.68  -1.30
iter:   6 03:34:09  -119.691176  -1.55  -1.64
iter:   7 03:34:42  -114.764888  -1.86  -1.76
iter:   8 03:35:21  -113.389530  -2.09  -1.82
iter:   9 03:35:52  -114.102743  -2.23  -1.93
iter:  10 03:36:27  -112.836233  -2.63  -1.99
iter:  11 03:37:01  -112.613927  -2.93  -2.09
iter:  12 03:37:37  -112.508518  -2.97  -2.16
iter:  13 03:38:23  -112.410710c -3.17  -2.22
iter:  14 03:39:08  -112.340522c -2.95  -2.30
iter:  15 03:39:46  -112.365104c -3.40  -2.40
iter:  16 03:40:31  -112.466057c -3.71  -2.46
iter:  17 03:41:08  -112.301226c -3.71  -2.39
iter:  18 03:41:53  -112.284142c -3.72  -2.61
iter:  19 03:42:31  -112.283018c -4.20  -2.74
iter:  20 03:43:16  -112.277252c -4.10  -2.81
iter:  21 03:43:54  -112.277534c -4.62  -2.93
iter:  22 03:44:38  -112.339713c -4.31  -2.99
iter:  23 03:45:22  -112.275615c -4.15  -2.72
iter:  24 03:46:01  -112.273022c -4.87  -3.13
iter:  25 03:46:45  -112.271432c -5.17  -3.27
iter:  26 03:47:23  -112.269749c -4.97  -3.41
iter:  27 03:48:08  -112.270160c -5.85  -3.80
iter:  28 03:48:45  -112.269877c -6.03  -3.84
iter:  29 03:49:27  -112.269502c -6.09  -4.06c
iter:  30 03:50:04  -112.269814c -6.43  -3.85
iter:  31 03:50:49  -112.269752c -6.97  -4.20c
iter:  32 03:51:26  -112.269738c -6.95  -4.36c
iter:  33 03:52:09  -112.269825c -7.03  -4.45c
iter:  34 03:52:45  -112.269779c -7.93c -4.59c

Converged after 34 iterations.

Dipole moment: (1.149529, 0.644471, -0.090038) |e|*Ang

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

Kinetic:       -188.345111
Potential:      +22.254313
External:        +0.000000
XC:             +57.714021
Entropy (-ST):   -2.221343
Local:           -2.782331
--------------------------
Free energy:   -113.380450
Extrapolated:  -112.269779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40380    1.35497
  0   291     -0.39328    1.30812
  0   292     -0.37508    1.22363
  0   293     -0.34089    1.05648

  1   290     -0.38727    1.28070
  1   291     -0.37411    1.21905
  1   292     -0.36878    1.19353
  1   293     -0.33358    1.02000


Fermi level: -0.32958

No gap

Forces in eV/Ang:
  0 Pd    0.19954    0.05685    0.55961
  1 Au    0.03106    0.00207   -0.02836
  2 Pd   -0.11649   -0.03368    0.09516
  3 Pd    0.10870    0.17383    0.09166
  4 Pd   -0.03922    0.00532   -0.25022
  5 Pd   -0.04715    0.04403   -0.35186
  6 Pd    0.01584    0.10179    0.09911
  7 Pd   -0.00524   -0.07568   -0.18108
  8 Pd   -0.13679    0.02340    0.00125
  9 Pd   -0.08550    0.11417    0.16749
 10 Au   -0.07883    0.23816   -0.04492
 11 Pd   -0.20528   -0.03520    0.20637
 12 Pd    0.25459    0.08079   -0.30828
 13 Au   -0.01494   -0.32526   -0.18347
 14 Pd    0.08274   -0.11713   -0.15059
 15 Pd   -0.00586    0.02638   -0.02462
 16 Pd   -0.32511    0.08313    0.16987
 17 Pd   -0.09522    0.21019    0.08837
 18 Au    0.16137    0.39935    0.43746
 19 Au    0.05031   -0.03439    0.57894
 20 Pd    0.39826   -0.08969    0.03282
 21 Pd    0.19481   -0.20016   -0.01536
 22 Pd   -0.18713    0.01148   -0.13481
 23 Pd   -0.15502    0.20093   -0.18929
 24 Pd    0.03925    0.09530    0.23771
 25 Pd   -0.08713   -0.17104    0.11869
 26 Au    0.07463   -0.06833   -0.41780
 27 Pd   -0.04193   -0.17544   -0.34476
 28 Pd    0.05871   -0.10645   -0.05521
 29 Pd   -0.09615    0.06269    0.14166
 30 Pd    0.02479    0.03884    0.03039
 31 Pd    0.35005   -0.04638   -0.29293
 32 Pd    0.05293   -0.19424   -0.40965
 33 Pd   -0.00306    0.03161   -0.06087
 34 Pd   -0.35388   -0.12627   -0.04529
 35 Au    0.38952   -0.14634    0.60950
 36 Pd    0.17640   -0.09433   -0.08024
 37 Pd   -0.27715    0.03170   -0.25885
 38 Au   -0.30900    0.00886    0.17786

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299603    0.005685   10.124974    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077587    2.198419   10.066178    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575751    4.026686   10.897755    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803437    1.849226   10.897405    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275726    3.664218   11.682442    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480101    1.469878   11.672278    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973481    3.307496   12.536601    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176540    1.091538   12.508581    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676304    2.933289   13.346039    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886601    0.744155   13.362663    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374349    2.588396   14.160647    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566872    0.362848   14.185777    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099939    2.206291   14.953537    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278154   -0.032526   14.966018    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800842    1.820130   15.788531    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586814    4.032693   15.801128    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.452305    1.473788   16.639802    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270126    3.684706   16.631652    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193202    1.139040   17.485786    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976927    3.293878   17.499934    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.934977    0.723769   18.264547    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709465    2.910933   18.259729    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568686    0.367516   19.067010    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366730    2.584673   19.061562    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873238    4.405954   10.092785    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655432    6.577531   10.080883    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.389695    6.221434   10.846459    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.070288    5.844354   11.672989    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772600    5.484884   12.521169    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.475200    5.135430   13.360080    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179543    4.766676   14.168179    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.699150    6.589997   14.955072    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874606    4.377000   14.943400    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381926    6.231427   15.797503    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.039093    5.849271   16.618286    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.805681    5.480895   17.502990    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.502456    5.119727   18.253241    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149349    4.765962   19.054606    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.940997    6.961890   19.098276    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:54:14  -117.005621  -1.45
iter:   2 03:55:05  -137.620967  -1.44  -1.90
iter:   3 03:56:05  -115.429773  -2.02  -1.54
iter:   4 03:57:03  -113.106152  -2.33  -2.03
iter:   5 03:57:52  -112.738630  -2.85  -2.31
iter:   6 03:58:43  -112.764619  -2.92  -2.47
iter:   7 03:59:34  -112.561835c -3.60  -2.43
iter:   8 04:00:19  -112.527315c -3.66  -2.74
iter:   9 04:01:00  -112.522472c -3.97  -2.90
iter:  10 04:01:33  -112.522840c -4.54  -3.02
iter:  11 04:02:11  -112.517149c -4.75  -3.06
iter:  12 04:02:43  -112.516274c -4.48  -3.14
iter:  13 04:03:22  -112.516494c -5.07  -3.34
iter:  14 04:03:54  -112.516895c -5.05  -3.39
iter:  15 04:04:32  -112.516518c -5.41  -3.59
iter:  16 04:05:05  -112.516553c -5.56  -3.58
iter:  17 04:05:44  -112.516455c -5.49  -3.74
iter:  18 04:06:16  -112.515686c -6.10  -3.87
iter:  19 04:06:54  -112.516008c -6.30  -4.01c
iter:  20 04:07:27  -112.515773c -6.49  -4.05c
iter:  21 04:08:03  -112.515737c -6.74  -4.20c
iter:  22 04:08:37  -112.515729c -6.78  -4.29c
iter:  23 04:09:10  -112.515756c -6.95  -4.44c
iter:  24 04:09:48  -112.515740c -7.41c -4.51c

Converged after 24 iterations.

Dipole moment: (0.233061, 1.715163, -0.214406) |e|*Ang

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

Kinetic:       -192.989195
Potential:      +26.189292
External:        +0.000000
XC:             +58.196075
Entropy (-ST):   -2.220139
Local:           -2.801842
--------------------------
Free energy:   -113.625809
Extrapolated:  -112.515740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41286    1.37054
  0   291     -0.39642    1.29759
  0   292     -0.37580    1.20102
  0   293     -0.35074    1.07829

  1   290     -0.39528    1.29236
  1   291     -0.38274    1.23405
  1   292     -0.37047    1.17531
  1   293     -0.33570    1.00329


Fermi level: -0.33505

No gap

Forces in eV/Ang:
  0 Pd    0.11579    0.03645    0.25811
  1 Au    0.11481    0.03551   -0.01114
  2 Pd    0.01464    0.00582    0.05843
  3 Pd   -0.00978    0.02636    0.07166
  4 Pd   -0.05512    0.01094   -0.13777
  5 Pd   -0.05071    0.02173   -0.10201
  6 Pd   -0.10003    0.01229   -0.08369
  7 Pd   -0.05872    0.04320    0.06774
  8 Pd    0.04072   -0.06200   -0.01771
  9 Pd    0.03045   -0.01851   -0.12689
 10 Au    0.02758   -0.10347   -0.02723
 11 Pd    0.01074   -0.01508   -0.10305
 12 Pd   -0.06350   -0.01561    0.06321
 13 Au    0.04413    0.12925    0.08831
 14 Pd   -0.05753    0.07736    0.02508
 15 Pd   -0.09585    0.02806    0.00858
 16 Pd    0.09233   -0.01393   -0.06182
 17 Pd    0.01633   -0.06288   -0.13675
 18 Au    0.08970   -0.10445    0.05905
 19 Au    0.18650    0.08330    0.20999
 20 Pd    0.15900   -0.07986   -0.03763
 21 Pd    0.04447   -0.08240    0.01621
 22 Pd   -0.06093    0.00708    0.00751
 23 Pd   -0.11802    0.07283   -0.02287
 24 Pd    0.00777   -0.02668    0.09834
 25 Pd    0.08072   -0.04307    0.08184
 26 Au   -0.01585    0.00435   -0.18189
 27 Pd   -0.17655   -0.07350   -0.12632
 28 Pd    0.04331    0.01266   -0.03860
 29 Pd    0.04412    0.03521   -0.11587
 30 Pd   -0.06030   -0.01825   -0.07497
 31 Pd   -0.09201    0.00732    0.10002
 32 Pd    0.06433   -0.01046    0.16689
 33 Pd   -0.00960   -0.03650   -0.05257
 34 Pd    0.17801    0.02320   -0.04042
 35 Au   -0.01416    0.07330    0.18754
 36 Pd    0.07860   -0.02184   -0.01151
 37 Pd   -0.17223    0.06176   -0.05738
 38 Au   -0.27653   -0.01868    0.00154

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317071    0.011049   10.166520    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.091121    2.202434   10.064289    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574742    4.026572   10.906445    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804812    1.856118   10.907493    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268677    3.665562   11.661367    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473364    1.473306   11.652891    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962663    3.311181   12.529500    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169859    1.094647   12.512040    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677749    2.926893   13.344089    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888063    0.744678   13.352286    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375642    2.582240   14.156584    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563412    0.360365   14.178946    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.098623    2.206380   14.953601    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282746   -0.025468   14.971720    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796291    1.826116   15.787914    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575971    4.036428   15.801528    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.455242    1.474119   16.636751    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269789    3.682452   16.618377    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.206888    1.136436   17.502315    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.998910    3.302405   17.536542    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.961786    0.712809   18.261088    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718857    2.897181   18.261192    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557630    0.368568   19.064789    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350023    2.597373   19.054709    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874998    4.405136   10.109170    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662474    6.568835   10.092722    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.389618    6.220369   10.816649    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049608    5.832158   11.651046    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.778772    5.483882   12.515602    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477947    5.140787   13.350349    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173368    4.765519   14.160491    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.696816    6.589761   14.959598    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882996    4.371421   14.952749    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.380785    6.228067   15.790248    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.050950    5.848997   16.612741    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.812942    5.485764   17.537783    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.515243    5.115145   18.250133    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123812    4.773583   19.042318    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.903083    6.960004   19.102487    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:10:43  -114.745713  -2.08
iter:   2 04:11:15  -134.078015  -1.58  -2.03
iter:   3 04:11:53  -114.774428  -2.15  -1.59
iter:   4 04:12:26  -112.852510  -2.60  -2.14
iter:   5 04:12:59  -112.638201  -3.29  -2.57
iter:   6 04:13:38  -112.661996c -3.79  -2.84
iter:   7 04:14:10  -112.602768c -4.29  -2.75
iter:   8 04:14:49  -112.598977c -4.47  -3.08
iter:   9 04:15:22  -112.596827c -4.45  -3.22
iter:  10 04:16:01  -112.597346c -5.08  -3.40
iter:  11 04:16:33  -112.595666c -5.39  -3.46
iter:  12 04:17:12  -112.597999c -5.17  -3.54
iter:  13 04:17:45  -112.595723c -5.38  -3.53
iter:  14 04:18:24  -112.595342c -5.94  -3.54
iter:  15 04:18:56  -112.595324c -5.96  -3.82
iter:  16 04:19:35  -112.595321c -6.08  -3.99
iter:  17 04:20:09  -112.595376c -6.24  -4.12c
iter:  18 04:20:46  -112.595246c -6.71  -4.24c
iter:  19 04:21:19  -112.595513c -6.88  -4.32c
iter:  20 04:21:54  -112.595223c -7.01  -4.26c
iter:  21 04:22:31  -112.595281c -7.36  -4.43c
iter:  22 04:23:03  -112.595271c -7.34  -4.57c
iter:  23 04:23:41  -112.595275c -7.56c -4.65c

Converged after 23 iterations.

Dipole moment: (0.231109, 1.059255, -0.136126) |e|*Ang

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

Kinetic:       -193.617135
Potential:      +26.624185
External:        +0.000000
XC:             +58.280837
Entropy (-ST):   -2.212880
Local:           -2.776723
--------------------------
Free energy:   -113.701715
Extrapolated:  -112.595275

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41995    1.37370
  0   291     -0.40221    1.29498
  0   292     -0.37721    1.17712
  0   293     -0.35952    1.09032

  1   290     -0.40123    1.29050
  1   291     -0.38985    1.23760
  1   292     -0.37522    1.16745
  1   293     -0.34057    0.99580


Fermi level: -0.34141

No gap

Forces in eV/Ang:
  0 Pd    0.09002    0.02018    0.06232
  1 Au    0.07934   -0.00896   -0.01107
  2 Pd    0.03871   -0.00210   -0.00147
  3 Pd   -0.02059   -0.00823    0.00957
  4 Pd   -0.05458   -0.03460   -0.08465
  5 Pd   -0.02179    0.00742   -0.02420
  6 Pd   -0.05932    0.01631    0.04027
  7 Pd   -0.01768    0.04627    0.11640
  8 Pd    0.02624   -0.00815    0.02440
  9 Pd    0.00983   -0.01280   -0.04020
 10 Au   -0.03497   -0.03269   -0.06775
 11 Pd    0.03957   -0.00824   -0.11428
 12 Pd   -0.01361    0.01762    0.11529
 13 Au    0.00685   -0.00413    0.00379
 14 Pd   -0.04397    0.01623    0.00607
 15 Pd   -0.02451    0.01429   -0.00605
 16 Pd    0.09314   -0.04401   -0.07751
 17 Pd    0.10019   -0.09904   -0.09422
 18 Au    0.08367   -0.00991    0.06056
 19 Au    0.02284    0.01824    0.11000
 20 Pd   -0.00029   -0.03613   -0.03851
 21 Pd    0.01036    0.01243    0.01610
 22 Pd    0.00625    0.00076   -0.00129
 23 Pd   -0.01732   -0.01289   -0.01112
 24 Pd    0.02253   -0.02267    0.01051
 25 Pd    0.06309    0.01928    0.01108
 26 Au   -0.01075    0.01096   -0.12157
 27 Pd   -0.10561   -0.00466    0.05607
 28 Pd   -0.06660    0.03667    0.08519
 29 Pd    0.03110   -0.00596   -0.07670
 30 Pd    0.01669    0.01255   -0.06843
 31 Pd   -0.07707    0.01057    0.07100
 32 Pd   -0.02344    0.04107    0.10008
 33 Pd    0.04244   -0.03425   -0.07495
 34 Pd    0.12966   -0.01086   -0.03802
 35 Au   -0.00774    0.08531    0.13045
 36 Pd   -0.03562   -0.00504   -0.03046
 37 Pd   -0.07958    0.00219   -0.02736
 38 Au   -0.19195    0.01501   -0.00898

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343438    0.017816   10.205061    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.111144    2.202784   10.061102    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578897    4.025616   10.911705    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803747    1.860710   10.915191    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255638    3.660433   11.633435    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465860    1.476836   11.634244    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948013    3.317268   12.534673    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163758    1.102615   12.530252    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680588    2.922994   13.347332    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888984    0.744629   13.343537    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369052    2.577832   14.142592    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565144    0.357272   14.159971    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099897    2.210710   14.968003    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285744   -0.028273   14.971950    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788171    1.829655   15.786192    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566817    4.040964   15.800288    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.466944    1.468217   16.625089    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284950    3.668187   16.597920    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.229841    1.140115   17.527185    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.013576    3.308792   17.581182    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.980443    0.700274   18.253567    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728059    2.889746   18.264318    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550593    0.369362   19.061357    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336973    2.604264   19.046624    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880233    4.402506   10.122280    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674876    6.565329   10.101914    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388993    6.220613   10.775788    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021734    5.822958   11.644870    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771324    5.487859   12.526514    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482861    5.143246   13.335324    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173775    4.767741   14.145969    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.688501    6.590675   14.968822    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883730    4.372623   14.967155    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387362    6.221288   15.773331    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.072388    5.844978   16.603076    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.821311    5.499950   17.585542    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.517945    5.110670   18.242277    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.094265    4.777935   19.027890    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.848463    6.961818   19.105799    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:24:36  -113.687271  -2.04
iter:   2 04:25:08  -124.970455  -1.91  -2.21
iter:   3 04:25:44  -113.570408  -2.40  -1.72
iter:   4 04:26:19  -112.698661  -2.91  -2.31
iter:   5 04:26:52  -112.669987  -3.60  -2.83
iter:   6 04:27:30  -112.663917c -4.27  -2.94
iter:   7 04:28:01  -112.656642c -4.51  -3.02
iter:   8 04:28:40  -112.653530c -4.29  -3.14
iter:   9 04:29:13  -112.653493c -4.92  -3.37
iter:  10 04:29:51  -112.651450c -5.18  -3.44
iter:  11 04:30:23  -112.651448c -5.24  -3.51
iter:  12 04:31:02  -112.650854c -5.40  -3.68
iter:  13 04:31:35  -112.650881c -5.85  -3.81
iter:  14 04:32:14  -112.650765c -6.02  -3.96
iter:  15 04:32:45  -112.651064c -6.17  -4.09c
iter:  16 04:33:24  -112.650717c -6.60  -4.06c
iter:  17 04:33:57  -112.650960c -6.75  -4.22c
iter:  18 04:34:29  -112.650706c -6.89  -4.23c
iter:  19 04:35:07  -112.650842c -7.05  -4.41c
iter:  20 04:35:40  -112.650787c -7.27  -4.51c
iter:  21 04:36:19  -112.650824c -7.45c -4.71c

Converged after 21 iterations.

Dipole moment: (0.385784, 0.606562, -0.081187) |e|*Ang

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

Kinetic:       -194.296327
Potential:      +27.106473
External:        +0.000000
XC:             +58.394924
Entropy (-ST):   -2.199468
Local:           -2.756160
--------------------------
Free energy:   -113.750558
Extrapolated:  -112.650824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42920    1.37551
  0   291     -0.40912    1.28619
  0   292     -0.38365    1.16554
  0   293     -0.36966    1.09680

  1   290     -0.40905    1.28590
  1   291     -0.39839    1.23625
  1   292     -0.38401    1.16728
  1   293     -0.34702    0.98391


Fermi level: -0.35023

No gap

Forces in eV/Ang:
  0 Pd    0.04227   -0.01163   -0.05359
  1 Au    0.02362   -0.02533    0.02788
  2 Pd   -0.01483    0.02042   -0.03062
  3 Pd   -0.01151   -0.00094   -0.01850
  4 Pd   -0.00112   -0.05285   -0.04981
  5 Pd    0.00822   -0.02710    0.00819
  6 Pd    0.00548   -0.01785    0.05263
  7 Pd    0.04421    0.03653    0.06147
  8 Pd   -0.04646    0.05185    0.02051
  9 Pd   -0.00769   -0.01313    0.04080
 10 Au   -0.00698    0.03542   -0.02682
 11 Pd   -0.00115    0.01415   -0.08131
 12 Pd   -0.00883   -0.00262    0.07858
 13 Au   -0.01784    0.03719    0.02652
 14 Pd    0.02696   -0.02568    0.01552
 15 Pd    0.03353   -0.00167    0.01199
 16 Pd    0.03993   -0.03043   -0.05276
 17 Pd    0.04717   -0.03666   -0.02948
 18 Au   -0.00929   -0.01322    0.04012
 19 Au    0.00399    0.02739    0.02831
 20 Pd   -0.04237    0.01629   -0.03178
 21 Pd   -0.02698    0.04711   -0.03159
 22 Pd   -0.01077   -0.00661   -0.06702
 23 Pd    0.04639   -0.04756   -0.02139
 24 Pd    0.02754    0.01692    0.00370
 25 Pd    0.00047    0.03222    0.00043
 26 Au    0.00801   -0.00609   -0.05003
 27 Pd    0.00158    0.03112    0.05554
 28 Pd   -0.04154   -0.00092    0.03867
 29 Pd   -0.01131    0.00730   -0.04194
 30 Pd   -0.01106   -0.02871   -0.02414
 31 Pd   -0.01038   -0.00715    0.03321
 32 Pd   -0.02696    0.01571    0.08956
 33 Pd    0.06066   -0.02364   -0.04668
 34 Pd    0.04836   -0.01921    0.01308
 35 Au   -0.05924    0.02268    0.05206
 36 Pd   -0.05778   -0.00860   -0.07497
 37 Pd   -0.00092   -0.03992   -0.00649
 38 Au   -0.04215    0.02660    0.00578

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357816    0.018720   10.214102    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.120747    2.200192   10.063701    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577451    4.027990   10.910412    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802458    1.863029   10.916221    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251489    3.652651   11.617058    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464153    1.474689   11.627497    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943894    3.317041   12.541738    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167150    1.109438   12.542371    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675074    2.927963   13.350401    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888232    0.743223   13.345685    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.366765    2.581028   14.135342    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564390    0.357988   14.144613    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099335    2.211481   14.980736    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284755   -0.023572   14.975989    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789397    1.827769   15.787440    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567496    4.042369   15.801601    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474469    1.463199   16.615557    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294121    3.660409   16.587746    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.236070    1.139593   17.541305    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.020845    3.315026   17.601490    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.984001    0.697781   18.247318    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728408    2.891704   18.261063    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545530    0.368859   19.051232    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337254    2.601966   19.040611    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885318    4.404219   10.128677    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678540    6.567049   10.106073    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.390047    6.219559   10.754869    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012578    5.822745   11.646599    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765398    5.488214   12.532913    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482677    5.145709   13.325364    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171489    4.764365   14.138536    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685713    6.589804   14.975255    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881808    4.373645   14.982586    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396513    6.216274   15.762318    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084464    5.841299   16.601734    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.817332    5.506431   17.609399    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.513374    5.107661   18.230134    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.083164    4.774931   19.021453    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.824553    6.965402   19.108303    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:37:13  -112.746409  -2.60
iter:   2 04:37:45  -114.281931  -2.93  -2.73
iter:   3 04:38:21  -112.692650  -3.31  -2.12
iter:   4 04:38:55  -112.673300  -4.08  -3.04
iter:   5 04:39:27  -112.671166c -4.64  -3.24
iter:   6 04:40:06  -112.670531c -4.81  -3.33
iter:   7 04:40:38  -112.669297c -4.94  -3.45
iter:   8 04:41:17  -112.670300c -5.38  -3.61
iter:   9 04:41:48  -112.669439c -5.54  -3.67
iter:  10 04:42:28  -112.669213c -5.60  -3.63
iter:  11 04:42:59  -112.669399c -5.91  -3.94
iter:  12 04:43:37  -112.669165c -6.22  -4.02c
iter:  13 04:44:10  -112.669185c -6.42  -4.12c
iter:  14 04:44:48  -112.668950c -6.56  -4.25c
iter:  15 04:45:20  -112.669189c -6.90  -4.30c
iter:  16 04:45:55  -112.668997c -7.07  -4.25c
iter:  17 04:46:29  -112.668962c -7.26  -4.40c
iter:  18 04:47:01  -112.669030c -7.37  -4.45c
iter:  19 04:47:39  -112.669016c -7.58c -4.53c

Converged after 19 iterations.

Dipole moment: (0.526111, 0.122947, -0.024172) |e|*Ang

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

Kinetic:       -194.519656
Potential:      +27.273575
External:        +0.000000
XC:             +58.409275
Entropy (-ST):   -2.192696
Local:           -2.735863
--------------------------
Free energy:   -113.765364
Extrapolated:  -112.669016

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43217    1.37215
  0   291     -0.41156    1.28019
  0   292     -0.38796    1.16825
  0   293     -0.37260    1.09282

  1   290     -0.41183    1.28142
  1   291     -0.40211    1.23608
  1   292     -0.38913    1.17394
  1   293     -0.34866    0.97335


Fermi level: -0.35399

No gap

Forces in eV/Ang:
  0 Pd   -0.00036   -0.01247   -0.04829
  1 Au    0.00372   -0.00972    0.02331
  2 Pd   -0.01194    0.00541   -0.01816
  3 Pd    0.01237   -0.00340   -0.00005
  4 Pd    0.01367   -0.01674   -0.01635
  5 Pd    0.01531   -0.01194    0.01988
  6 Pd    0.02469   -0.00432    0.03890
  7 Pd    0.02423   -0.00491    0.00661
  8 Pd   -0.02955    0.04050    0.01081
  9 Pd   -0.00197   -0.00658    0.04408
 10 Au   -0.02418    0.03672   -0.02745
 11 Pd   -0.00377    0.02080   -0.03452
 12 Pd    0.02280   -0.01426    0.04506
 13 Au   -0.02093   -0.00380    0.00872
 14 Pd    0.03708   -0.02616    0.00560
 15 Pd    0.02887    0.00014   -0.00733
 16 Pd   -0.00834    0.00047   -0.01465
 17 Pd    0.00895    0.00690    0.02579
 18 Au   -0.00966    0.00753    0.01479
 19 Au   -0.03702   -0.02266    0.00045
 20 Pd   -0.04503    0.01808   -0.01665
 21 Pd    0.00526    0.01891   -0.02050
 22 Pd   -0.01780   -0.00987   -0.06414
 23 Pd    0.01975   -0.02282   -0.01426
 24 Pd   -0.00067    0.01591    0.00448
 25 Pd   -0.00722    0.02538    0.00877
 26 Au    0.01137   -0.01818   -0.01031
 27 Pd    0.05352    0.02587    0.03770
 28 Pd   -0.03597    0.00406    0.03453
 29 Pd   -0.01435    0.00351   -0.02003
 30 Pd    0.01670    0.00230   -0.00914
 31 Pd    0.01048   -0.02433    0.01445
 32 Pd   -0.01713    0.00778    0.03001
 33 Pd    0.03217   -0.00557   -0.02686
 34 Pd   -0.02694   -0.00993    0.02177
 35 Au   -0.03360    0.01620    0.01887
 36 Pd   -0.02038   -0.00403   -0.04924
 37 Pd    0.00935   -0.02563    0.01243
 38 Au    0.00794    0.01716    0.04546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362019    0.017547   10.211684    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.124510    2.198616   10.067359    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575725    4.029350   10.908144    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803652    1.863227   10.917051    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251890    3.648696   11.609974    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465381    1.472753   11.627921    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945322    3.316439   12.547740    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170656    1.110815   12.546821    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.670298    2.933967   13.352396    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888139    0.741753   13.350805    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.363311    2.585566   14.129763    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563956    0.360838   14.135308    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.101483    2.209530   14.990552    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282135   -0.021528   14.979067    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794077    1.824622   15.788831    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570649    4.042953   15.801023    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476187    1.461912   16.610682    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297656    3.658804   16.587523    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.236913    1.139202   17.546779    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.019261    3.314232   17.607767    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.979959    0.698962   18.243260    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.729459    2.894080   18.257710    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541531    0.367473   19.040429    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.338994    2.598893   19.037229    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886447    4.406439   10.131501    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679227    6.570584   10.108890    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.391619    6.216961   10.747267    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.016050    5.825622   11.651136    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759562    5.489032   12.538701    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481183    5.147037   13.319182    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172614    4.763685   14.134871    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685364    6.586433   14.979835    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879626    4.374968   14.992060    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.402868    6.214002   15.755720    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.085555    5.839425   16.604014    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.811459    5.510891   17.618737    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.510180    5.106289   18.220651    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.080461    4.771340   19.021294    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.817759    6.968357   19.114877    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:48:33  -112.705940  -3.03
iter:   2 04:49:06  -113.127021  -3.45  -2.93
iter:   3 04:49:41  -112.684255  -3.78  -2.38
iter:   4 04:50:16  -112.681619  -4.62  -3.18
iter:   5 04:50:49  -112.678053c -5.08  -3.38
iter:   6 04:51:27  -112.677601c -5.17  -3.54
iter:   7 04:51:59  -112.677331c -5.39  -3.69
iter:   8 04:52:38  -112.678054c -5.80  -3.80
iter:   9 04:53:10  -112.677277c -6.03  -3.80
iter:  10 04:53:49  -112.677422c -6.01  -4.00
iter:  11 04:54:21  -112.677340c -6.35  -4.20c
iter:  12 04:55:01  -112.677487c -6.70  -4.31c
iter:  13 04:55:32  -112.677243c -6.93  -4.33c
iter:  14 04:56:11  -112.677335c -7.07  -4.52c
iter:  15 04:56:45  -112.677181c -7.15  -4.53c
iter:  16 04:57:24  -112.677235c -7.63c -4.62c

Converged after 16 iterations.

Dipole moment: (0.620829, -0.085395, 0.002009) |e|*Ang

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

Kinetic:       -194.148984
Potential:      +26.934101
External:        +0.000000
XC:             +58.378686
Entropy (-ST):   -2.190883
Local:           -2.745597
--------------------------
Free energy:   -113.772677
Extrapolated:  -112.677235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43043    1.36587
  0   291     -0.41098    1.27882
  0   292     -0.38849    1.17221
  0   293     -0.37141    1.08833

  1   290     -0.41114    1.27958
  1   291     -0.40168    1.23544
  1   292     -0.38990    1.17906
  1   293     -0.34728    0.96792


Fermi level: -0.35370

No gap

Forces in eV/Ang:
  0 Pd   -0.00822   -0.00383   -0.01369
  1 Au    0.00202    0.00276    0.01811
  2 Pd   -0.00510    0.00370   -0.00551
  3 Pd    0.01552   -0.00594    0.01399
  4 Pd    0.01615    0.00604   -0.01283
  5 Pd    0.00809   -0.00521    0.00184
  6 Pd    0.00934   -0.00837    0.02642
  7 Pd    0.00878   -0.00138    0.00216
  8 Pd   -0.01926    0.02194    0.00418
  9 Pd    0.00053   -0.00130    0.02141
 10 Au    0.01182    0.02102   -0.00561
 11 Pd   -0.00292    0.00767   -0.02193
 12 Pd    0.00742   -0.00862    0.01554
 13 Au   -0.00987    0.00513    0.01054
 14 Pd    0.01741   -0.00835   -0.00027
 15 Pd    0.00488    0.00581   -0.01115
 16 Pd    0.00077    0.01150   -0.01666
 17 Pd   -0.00020    0.00084   -0.00191
 18 Au   -0.02896   -0.00204    0.00426
 19 Au   -0.01320   -0.01286   -0.00561
 20 Pd   -0.01337    0.00290   -0.01549
 21 Pd   -0.00351    0.01080   -0.02518
 22 Pd   -0.00094   -0.01711   -0.05278
 23 Pd   -0.00055   -0.01075   -0.01997
 24 Pd   -0.00399    0.00543    0.01325
 25 Pd    0.00627    0.01016    0.02246
 26 Au    0.01683   -0.01437    0.00044
 27 Pd    0.02665    0.01174    0.00566
 28 Pd   -0.00924    0.00555    0.02241
 29 Pd   -0.00225    0.00920   -0.02007
 30 Pd    0.00816   -0.00664   -0.00380
 31 Pd    0.00776   -0.01972    0.00881
 32 Pd   -0.00865   -0.00368    0.02784
 33 Pd    0.00770   -0.00274   -0.03717
 34 Pd   -0.02311   -0.00130    0.02828
 35 Au   -0.01869   -0.01251    0.00637
 36 Pd   -0.00521   -0.00102   -0.03938
 37 Pd    0.00228   -0.00326    0.00143
 38 Au   -0.00527    0.00566    0.02515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367108    0.016126   10.208755    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.129066    2.196708   10.071789    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573636    4.030997   10.905398    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805097    1.863466   10.918056    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252375    3.643908   11.601398    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466868    1.470408   11.628435    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947051    3.315710   12.555009    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174901    1.112482   12.552210    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.664515    2.941237   13.354811    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888027    0.739975   13.357005    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.359129    2.591061   14.123009    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563430    0.364289   14.124042    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104084    2.207168   15.002437    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278962   -0.019054   14.982793    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799743    1.820812   15.790515    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574467    4.043661   15.800323    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478267    1.460354   16.604779    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301937    3.656861   16.587253    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.237935    1.138729   17.553407    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.017343    3.313270   17.615368    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.975065    0.700393   18.238346    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.730733    2.896958   18.253649    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.536688    0.365794   19.027347    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.341102    2.595174   19.033134    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.887815    4.409127   10.134921    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680059    6.574863   10.112302    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.393521    6.213815   10.738063    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020255    5.829105   11.656629    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752497    5.490023   12.545711    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479375    5.148645   13.311697    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173975    4.762861   14.130435    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684941    6.582352   14.985380    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876984    4.376570   15.003532    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.410563    6.211250   15.747731    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.086875    5.837156   16.606775    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.804349    5.516292   17.630045    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.506312    5.104627   18.209169    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.077187    4.766992   19.021102    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.809532    6.971936   19.122836    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:58:11  -112.808896  -2.86
iter:   2 04:58:51  -115.398874  -2.72  -2.61
iter:   3 04:59:25  -112.703791  -3.13  -2.01
iter:   4 05:00:03  -112.684162  -4.02  -3.08
iter:   5 05:00:35  -112.683790c -4.83  -3.35
iter:   6 05:01:14  -112.681881c -5.00  -3.42
iter:   7 05:01:49  -112.681237c -5.07  -3.56
iter:   8 05:02:26  -112.681378c -5.63  -3.65
iter:   9 05:02:59  -112.681106c -5.89  -3.81
iter:  10 05:03:36  -112.681541c -5.71  -3.92
iter:  11 05:04:10  -112.681270c -6.24  -4.07c
iter:  12 05:04:44  -112.681319c -6.58  -4.21c
iter:  13 05:05:23  -112.681211c -6.73  -4.30c
iter:  14 05:05:56  -112.681015c -6.74  -4.40c
iter:  15 05:06:35  -112.681132c -7.31  -4.53c
iter:  16 05:07:08  -112.681084c -7.53c -4.61c

Converged after 16 iterations.

Dipole moment: (0.716849, -0.338239, 0.032223) |e|*Ang

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

Kinetic:       -194.003952
Potential:      +26.804916
External:        +0.000000
XC:             +58.354485
Entropy (-ST):   -2.188413
Local:           -2.742325
--------------------------
Free energy:   -113.775291
Extrapolated:  -112.681084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42922    1.35868
  0   291     -0.41122    1.27787
  0   292     -0.38992    1.17696
  0   293     -0.37074    1.08275

  1   290     -0.41108    1.27721
  1   291     -0.40198    1.23468
  1   292     -0.39153    1.18474
  1   293     -0.34642    0.96139


Fermi level: -0.35415

No gap

Forces in eV/Ang:
  0 Pd   -0.02214    0.00659    0.01984
  1 Au    0.00037    0.01533    0.00765
  2 Pd    0.00003   -0.00298    0.01064
  3 Pd    0.02156   -0.00555    0.03080
  4 Pd    0.02114    0.03661    0.00336
  5 Pd    0.00249    0.00710   -0.01939
  6 Pd   -0.00433   -0.01103    0.00804
  7 Pd   -0.01440   -0.00379   -0.01153
  8 Pd   -0.00129   -0.00382   -0.00221
  9 Pd    0.00211    0.00714   -0.00148
 10 Au    0.05130    0.00249    0.02059
 11 Pd   -0.00180   -0.00474    0.01072
 12 Pd   -0.00307   -0.00422   -0.02600
 13 Au    0.00321    0.01159    0.01158
 14 Pd   -0.00401    0.01179   -0.00871
 15 Pd   -0.02138    0.01028   -0.01930
 16 Pd    0.00236    0.03044   -0.00789
 17 Pd   -0.02050    0.00247   -0.02290
 18 Au   -0.05239   -0.01213   -0.00574
 19 Au    0.01240   -0.00471   -0.00758
 20 Pd    0.02369   -0.01454   -0.00369
 21 Pd   -0.00985   -0.00225   -0.01987
 22 Pd    0.01766   -0.02132   -0.02067
 23 Pd   -0.02820    0.00881   -0.01106
 24 Pd   -0.01042   -0.00610    0.01773
 25 Pd    0.01301   -0.01209    0.03431
 26 Au    0.02433   -0.01074    0.01584
 27 Pd    0.00520   -0.00497   -0.03287
 28 Pd    0.02499    0.00681    0.00483
 29 Pd    0.01015    0.01434   -0.00641
 30 Pd    0.00138   -0.01238    0.01020
 31 Pd    0.00929   -0.01594   -0.00331
 32 Pd    0.00515   -0.01992    0.01015
 33 Pd   -0.02861    0.00454   -0.03945
 34 Pd   -0.03091    0.01315    0.03439
 35 Au    0.00258   -0.04488   -0.00308
 36 Pd    0.01835    0.00775   -0.00987
 37 Pd   -0.00525    0.02721    0.00758
 38 Au   -0.01995   -0.00669    0.01611

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365140    0.016601   10.209728    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.129037    2.197863   10.072549    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573670    4.030726   10.906069    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807001    1.862870   10.920558    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254249    3.646869   11.601739    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467233    1.470941   11.627062    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946899    3.314773   12.556270    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173866    1.112128   12.551397    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.664242    2.941245   13.354800    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888144    0.740582   13.357332    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.363227    2.591656   14.124500    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563350    0.363997   14.124761    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.104106    2.206840   15.000574    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279031   -0.018519   14.983562    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799600    1.821529   15.789719    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572949    4.044520   15.798557    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478428    1.462904   16.603980    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300473    3.656993   16.585520    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.233395    1.138029   17.553019    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.017737    3.312530   17.614484    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.976446    0.699328   18.237940    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.729846    2.897107   18.251852    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.538318    0.363884   19.025227    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339017    2.595597   19.032135    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.886946    4.408679   10.136233    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681120    6.574118   10.115118    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.395694    6.212813   10.739509    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021151    5.828986   11.654504    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754134    5.490720   12.546698    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480155    5.149776   13.311150    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.174434    4.761927   14.131270    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685832    6.580859   14.985083    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877087    4.375044   15.004336    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.408396    6.211621   15.744102    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.083922    5.838139   16.609842    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.804470    5.512557   17.629772    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.507484    5.105324   18.208028    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.077004    4.769060   19.021892    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.808019    6.971539   19.124448    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:08:02  -112.703365  -3.85
iter:   2 05:08:38  -112.901852  -3.82  -3.10
iter:   3 05:09:14  -112.690205c -4.10  -2.51
iter:   4 05:09:47  -112.683753c -5.10  -3.32
iter:   5 05:10:26  -112.683357c -5.76  -3.64
iter:   6 05:10:58  -112.683210c -5.90  -3.86
iter:   7 05:11:37  -112.683310c -6.06  -3.99
iter:   8 05:12:11  -112.683116c -6.52  -4.15c
iter:   9 05:12:50  -112.683365c -6.87  -4.16c
iter:  10 05:13:22  -112.683169c -6.94  -4.28c
iter:  11 05:14:02  -112.683204c -6.99  -4.39c
iter:  12 05:14:33  -112.683161c -7.28  -4.49c
iter:  13 05:15:12  -112.683191c -7.71c -4.62c

Converged after 13 iterations.

Dipole moment: (0.600004, -0.372545, 0.035488) |e|*Ang

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

Kinetic:       -193.539958
Potential:      +26.417055
External:        +0.000000
XC:             +58.296027
Entropy (-ST):   -2.188046
Local:           -2.762292
--------------------------
Free energy:   -113.777214
Extrapolated:  -112.683191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42906    1.35891
  0   291     -0.41131    1.27926
  0   292     -0.38970    1.17692
  0   293     -0.37090    1.08464

  1   290     -0.41109    1.27825
  1   291     -0.40183    1.23498
  1   292     -0.39129    1.18462
  1   293     -0.34585    0.95960


Fermi level: -0.35394

No gap

Forces in eV/Ang:
  0 Pd   -0.00164    0.00548    0.00544
  1 Au    0.00605    0.00027    0.00684
  2 Pd    0.00204    0.00086    0.00432
  3 Pd    0.00554   -0.00666    0.01584
  4 Pd    0.00713    0.01268    0.00566
  5 Pd    0.00472    0.01381   -0.00186
  6 Pd    0.00165    0.00119    0.00369
  7 Pd   -0.00674   -0.00531   -0.00572
  8 Pd    0.01978   -0.00272    0.00070
  9 Pd    0.00322    0.00103   -0.00214
 10 Au    0.00739   -0.00218   -0.01121
 11 Pd    0.01645    0.01022   -0.00556
 12 Pd    0.00334   -0.01010    0.00145
 13 Au   -0.00119   -0.00987    0.00608
 14 Pd   -0.00261    0.00102   -0.00370
 15 Pd   -0.00385    0.00187   -0.01606
 16 Pd   -0.01031    0.01307   -0.01424
 17 Pd   -0.00116    0.01024    0.00041
 18 Au   -0.00640   -0.01757    0.00413
 19 Au   -0.01744   -0.01650   -0.00173
 20 Pd   -0.01194   -0.00972   -0.00497
 21 Pd   -0.00189   -0.00968   -0.00663
 22 Pd   -0.00391   -0.00053   -0.01867
 23 Pd   -0.01819    0.00957    0.00031
 24 Pd    0.00293   -0.00022    0.01441
 25 Pd    0.00556   -0.00490    0.01784
 26 Au    0.00954   -0.00037    0.00397
 27 Pd    0.00930   -0.00152   -0.00217
 28 Pd    0.00393    0.00062    0.00744
 29 Pd    0.00713   -0.00549   -0.01369
 30 Pd    0.01466    0.00983    0.00241
 31 Pd   -0.01200    0.00247    0.00992
 32 Pd   -0.01221    0.00343    0.00709
 33 Pd   -0.00547    0.00490   -0.02156
 34 Pd   -0.00875   -0.00236    0.00391
 35 Au   -0.00514   -0.00236    0.00019
 36 Pd    0.00584    0.00302   -0.00870
 37 Pd   -0.00416    0.00037    0.00936
 38 Au    0.00253   -0.00141    0.02350

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.366    21.366   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.066    91.066   1.4% ||
Hamiltonian:                                14.871     0.081   0.0% |
 Atomic:                                     2.232     1.096   0.0% |
  XC Correction:                             1.136     1.136   0.0% |
 Calculate atomic Hamiltonians:              6.542     6.542   0.1% |
 Communicate:                                0.261     0.261   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 5.682     5.682   0.1% |
LCAO initialization:                        56.898     0.414   0.0% |
 LCAO eigensolver:                           4.775     0.002   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.317     0.317   0.0% |
  Potential matrix:                          4.346     4.346   0.1% |
  Sum over cells:                            0.047     0.047   0.0% |
 LCAO to grid:                              50.539    50.539   0.8% |
 Set positions (LCAO WFS):                   1.170     0.247   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.594     0.594   0.0% |
  ST tci:                                    0.251     0.251   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                0.568     0.568   0.0% |
Redistribute:                                1.414     1.414   0.0% |
SCF-cycle:                                6168.515   245.507   3.8% |-|
 Davidson:                                5133.841  1002.816  15.7% |-----|
  Apply H:                                 503.895   493.596   7.7% |--|
   HMM T:                                   10.299    10.299   0.2% |
  Subspace diag:                           919.619     0.043   0.0% |
   calc_h_matrix:                          673.159   162.428   2.5% ||
    Apply H:                               510.732   499.236   7.8% |--|
     HMM T:                                 11.495    11.495   0.2% |
   diagonalize:                             20.095    20.095   0.3% |
   rotate_psi:                             226.322   226.322   3.5% ||
  calc. matrices:                         1977.207   967.024  15.1% |-----|
   Apply H:                               1010.182   989.444  15.5% |-----|
    HMM T:                                  20.738    20.738   0.3% |
  diagonalize:                             331.090   331.090   5.2% |-|
  rotate_psi:                              399.215   399.215   6.2% |-|
 Density:                                  456.240     0.008   0.0% |
  Atomic density matrices:                   1.882     1.882   0.0% |
  Mix:                                     169.666   169.666   2.7% ||
  Multipole moments:                         0.117     0.117   0.0% |
  Pseudo density:                          284.567   284.560   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              312.294     1.613   0.0% |
  Atomic:                                   69.762    46.647   0.7% |
   XC Correction:                           23.115    23.115   0.4% |
  Calculate atomic Hamiltonians:           124.190   124.190   1.9% ||
  Communicate:                               3.536     3.536   0.1% |
  Poisson:                                   0.976     0.976   0.0% |
  XC 3D grid:                              112.217   112.217   1.8% ||
 Orthonormalize:                            20.633     0.003   0.0% |
  calc_s_matrix:                             3.539     3.539   0.1% |
  inverse-cholesky:                          0.549     0.549   0.0% |
  projections:                              11.302    11.302   0.2% |
  rotate_psi_s:                              5.239     5.239   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      46.081    46.081   0.7% |
-------------------------------------------------------------------
Total:                                              6400.780 100.0%

Memory usage: 953.65 MiB
Date: Mon Mar 27 05:15:22 2023
