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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 04:47:58 2023
Arch:   x86_64
Pid:    80493
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: -8766591.846592

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: 173.88 MiB
  Calculator: 464.56 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: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 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: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                AAu             Pd             
           Pd             Pd                   
                   Pd     Au                   
             Pd     Pd             Pd          
              Au      Pd    PPd                
        Pd             Pd             Pd       
                PAu    Pd       Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 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)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:49:44  -143.807583
iter:   2 04:50:20  -134.300280  -1.33  -1.21
iter:   3 04:50:55  -146.232377  -1.34  -1.27
iter:   4 04:51:38  -130.777884  -1.15  -1.23
iter:   5 04:52:23  -121.612962  -0.73  -1.36
iter:   6 04:53:02  -115.322004  -1.80  -1.72
iter:   7 04:53:48  -113.049376  -2.18  -1.80
iter:   8 04:54:32  -112.908953  -2.06  -1.85
iter:   9 04:55:21  -112.862791c -2.35  -1.93
iter:  10 04:56:18  -111.546757  -2.63  -1.96
iter:  11 04:57:04  -111.533216  -2.93  -2.13
iter:  12 04:57:45  -111.408493c -3.08  -2.19
iter:  13 04:58:34  -111.315139c -3.31  -2.28
iter:  14 04:59:24  -111.222593c -3.10  -2.39
iter:  15 05:00:13  -111.311313c -3.52  -2.66
iter:  16 05:00:54  -111.215608c -4.01  -2.59
iter:  17 05:02:01  -111.196148c -4.11  -2.78
iter:  18 05:02:43  -111.192174c -4.17  -2.95
iter:  19 05:03:34  -111.188899c -4.42  -3.03
iter:  20 05:04:23  -111.189053c -4.87  -3.07
iter:  21 05:05:10  -111.190589c -5.11  -3.13
iter:  22 05:05:46  -111.192255c -5.02  -3.19
iter:  23 05:06:22  -111.190446c -5.33  -3.24
iter:  24 05:06:59  -111.188824c -5.81  -3.49
iter:  25 05:07:35  -111.188899c -5.98  -3.78
iter:  26 05:08:11  -111.189082c -5.84  -3.92
iter:  27 05:08:48  -111.189046c -6.70  -4.00
iter:  28 05:09:24  -111.188991c -6.99  -4.08c
iter:  29 05:10:00  -111.189272c -6.77  -4.10c
iter:  30 05:10:37  -111.189051c -6.83  -4.05c
iter:  31 05:11:34  -111.189094c -7.18  -4.39c
iter:  32 05:12:16  -111.189082c -7.70c -4.47c

Converged after 32 iterations.

Dipole moment: (1.303687, -0.282914, -0.033304) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -177.182502
Potential:      +18.056843
External:        +0.000000
XC:             +51.575323
Entropy (-ST):   -2.074456
Local:           -2.601518
--------------------------
Free energy:   -112.226310
Extrapolated:  -111.189082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41582    1.50814
  0   288     -0.39598    1.43094
  0   289     -0.35153    1.23436
  0   290     -0.32236    1.09267

  1   287     -0.38585    1.38880
  1   288     -0.36097    1.27842
  1   289     -0.33425    1.15121
  1   290     -0.30534    1.00784


Fermi level: -0.30377

No gap

Forces in eV/Ang:
  0 Pd    0.27211    0.08479    0.46400
  1 Pd    0.06802   -0.10335    0.43822
  2 Pd    0.12768    0.15907    0.07690
  3 Pd   -0.11193   -0.03355    0.03420
  4 Pd    0.02145    0.09966   -0.22093
  5 Au    0.04250    0.06689   -0.80914
  6 Pd   -0.09587   -0.00667   -0.03733
  7 Pd    0.03698   -0.03452   -0.21601
  8 Pd   -0.15160    0.14991   -0.08244
  9 Pd   -0.02087   -0.00588   -0.25284
 10 Pd    0.13398    0.14970   -0.25429
 11 Au   -0.12688   -0.24522    0.01797
 12 Au    0.07676    0.06817   -0.22393
 13 Pd    0.00754   -0.27492   -0.10274
 14 Pd   -0.12688    0.09753    0.09849
 15 Au   -0.27005    0.08905   -0.05262
 16 Au   -0.03791   -0.27195    0.25174
 17 Au    0.28477    0.23036    0.32812
 18 Pd    0.24767    0.00420    0.48556
 19 Pd    0.23765    0.03212    0.41319
 20 Pd    0.14380    0.05366    0.11366
 21 Pd   -0.19088   -0.07951    0.14609
 22 Pd   -0.21894    0.01387    0.02048
 23 Pd   -0.00112    0.13502    0.02101
 24 Au   -0.07189   -0.07687   -0.26863
 25 Pd    0.06082    0.11143    0.12021
 26 Pd   -0.20603   -0.14329   -0.08989
 27 Pd   -0.06744   -0.21490   -0.20403
 28 Pd   -0.01263    0.01677    0.06497
 29 Pd    0.07394   -0.15172   -0.28979
 30 Pd    0.10883    0.11058   -0.14901
 31 Au   -0.03925    0.00418    0.00780
 32 Pd   -0.15469    0.01988   -0.13848
 33 Pd    0.02751    0.10860    0.10919
 34 Pd    0.14426   -0.14990   -0.01318
 35 Pd   -0.02172   -0.03026    0.42046
 36 Pd   -0.01737    0.05334    0.15197
 37 Pd   -0.09383   -0.00016   -0.26841
 38 Au   -0.07734   -0.03708   -0.12348

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306860    0.008479   10.115413    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081283    2.187877   10.112836    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600168    4.045962   10.895929    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781375    1.828488   10.891659    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281794    3.673652   11.685372    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.489067    1.472163   11.626550    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962310    3.296651   12.522957    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180763    1.095654   12.505089    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674824    2.945940   13.337670    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893064    0.732149   13.320631    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395630    2.579551   14.139711    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.574712    0.341847   14.166937    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.082157    2.205029   14.961973    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280403   -0.027492   14.974091    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779880    1.841596   15.813440    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.560395    4.038960   15.798328    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.481025    1.438279   16.647990    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.308125    3.686723   16.655628    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201832    1.099526   17.490597    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995663    3.300530   17.483360    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909531    0.738103   18.272632    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670896    2.922998   18.275876    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565506    0.367755   19.082540    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382120    2.578082   19.082593    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862125    4.388737   10.042151    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670229    6.605779   10.081035    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361629    6.213939   10.879250    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.067738    5.840408   11.687061    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765468    5.497207   12.533186    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492211    5.113989   13.316936    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187949    4.773850   14.150239    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.660222    6.595054   14.985146    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853846    4.398412   14.970517    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384984    6.239128   15.814510    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088908    5.846908   16.621498    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.764558    5.492504   17.484087    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483080    5.134496   18.276464    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167682    4.762776   19.053650    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.964164    6.957297   19.068144    ( 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 05:13:20  -119.018765  -1.46
iter:   2 05:14:06  -155.953367  -1.10  -1.78
iter:   3 05:14:44  -115.435718  -1.65  -1.39
iter:   4 05:15:22  -112.736561  -2.26  -2.01
iter:   5 05:16:00  -111.842551  -2.74  -2.21
iter:   6 05:16:38  -111.662707  -3.59  -2.37
iter:   7 05:17:16  -111.502131  -2.84  -2.51
iter:   8 05:17:54  -111.455978c -4.06  -2.69
iter:   9 05:18:32  -111.437116c -3.84  -2.79
iter:  10 05:19:10  -111.430970c -4.17  -2.93
iter:  11 05:19:48  -111.433236c -4.54  -3.05
iter:  12 05:20:26  -111.436391c -4.81  -3.09
iter:  13 05:21:04  -111.427229c -4.70  -3.03
iter:  14 05:21:42  -111.426901c -4.99  -3.33
iter:  15 05:22:20  -111.427222c -5.17  -3.43
iter:  16 05:22:57  -111.426613c -5.54  -3.54
iter:  17 05:23:36  -111.426366c -5.44  -3.69
iter:  18 05:24:37  -111.426078c -5.67  -3.85
iter:  19 05:25:13  -111.425852c -6.10  -3.97
iter:  20 05:25:50  -111.426147c -6.53  -3.97
iter:  21 05:26:28  -111.425851c -6.69  -3.95
iter:  22 05:27:05  -111.425773c -6.47  -4.07c
iter:  23 05:27:44  -111.425879c -6.67  -4.21c
iter:  24 05:28:37  -111.425899c -6.98  -4.34c
iter:  25 05:29:28  -111.425929c -7.10  -4.42c
iter:  26 05:30:17  -111.425912c -7.05  -4.56c
iter:  27 05:30:55  -111.425941c -7.73c -4.74c

Converged after 27 iterations.

Dipole moment: (1.283096, 0.516500, -0.121026) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -184.247831
Potential:      +24.126032
External:        +0.000000
XC:             +52.338657
Entropy (-ST):   -2.068301
Local:           -2.608648
--------------------------
Free energy:   -112.460091
Extrapolated:  -111.425941

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42393    1.50451
  0   288     -0.40399    1.42656
  0   289     -0.35607    1.21278
  0   290     -0.33136    1.09226

  1   287     -0.39040    1.36939
  1   288     -0.36928    1.27487
  1   289     -0.33777    1.12393
  1   290     -0.31857    1.02856


Fermi level: -0.31286

No gap

Forces in eV/Ang:
  0 Pd    0.22179   -0.01078    0.17465
  1 Pd    0.05544   -0.01846    0.18596
  2 Pd   -0.05367    0.07296   -0.03888
  3 Pd    0.01652    0.03855   -0.00917
  4 Pd    0.02067    0.02628   -0.19791
  5 Au   -0.11574    0.00063   -0.31208
  6 Pd   -0.01042    0.06518   -0.07065
  7 Pd   -0.10128   -0.02972    0.07821
  8 Pd    0.01726   -0.08115   -0.06734
  9 Pd    0.01526   -0.00139   -0.02318
 10 Pd   -0.04078   -0.04566   -0.02610
 11 Au    0.02408    0.15194   -0.17801
 12 Au   -0.09870   -0.03684    0.07577
 13 Pd   -0.00503    0.06861   -0.03978
 14 Pd   -0.04275    0.02964   -0.00497
 15 Au    0.06763   -0.06453    0.05793
 16 Au    0.16698    0.10172   -0.04669
 17 Au   -0.03795   -0.13339   -0.12694
 18 Pd    0.17764    0.09200    0.14627
 19 Pd    0.13783   -0.01441    0.23111
 20 Pd    0.03839   -0.01877    0.10333
 21 Pd   -0.02237   -0.00616    0.11218
 22 Pd   -0.08906    0.01131    0.11022
 23 Pd   -0.05936    0.05250    0.04029
 24 Au    0.03961   -0.06899   -0.12646
 25 Pd    0.04889   -0.05870    0.03585
 26 Pd   -0.01733    0.00819   -0.12657
 27 Pd   -0.09436   -0.04226   -0.16302
 28 Pd   -0.04916   -0.01253   -0.07244
 29 Pd   -0.00547   -0.05579   -0.02173
 30 Pd   -0.02729   -0.01134   -0.02681
 31 Au   -0.01184    0.06193    0.04758
 32 Pd   -0.06182    0.00032    0.02456
 33 Pd   -0.07619   -0.08594    0.02119
 34 Pd    0.17857   -0.02312   -0.05479
 35 Pd    0.05657   -0.02480    0.24463
 36 Pd   -0.09355    0.00130    0.06374
 37 Pd   -0.01719    0.07349   -0.00463
 38 Au   -0.14832   -0.01131    0.00276

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343982    0.009834   10.152693    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090562    2.182188   10.150730    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597421    4.060416   10.893437    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779880    1.832335   10.891589    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285128    3.680224   11.652952    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.475641    1.474400   11.560579    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957889    3.304769   12.512722    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169008    1.090741   12.508125    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672145    2.940397   13.326405    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894342    0.731782   13.309520    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394735    2.578538   14.128180    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.573702    0.353367   14.144760    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.072013    2.202516   14.964442    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280003   -0.027581   14.965695    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770325    1.848529   15.815979    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.560338    4.033581   15.804038    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.501150    1.442518   16.650135    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.312451    3.677095   16.649976    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.232522    1.111422   17.524943    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.020941    3.299723   17.526220    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919072    0.737434   18.289504    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.661885    2.919648   18.294925    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547066    0.369647   19.097289    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374496    2.589145   19.088420    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.864872    4.377441   10.017328    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678439    6.601866   10.089491    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.352774    6.210368   10.860174    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.053502    5.828080   11.659647    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758777    5.496147   12.526020    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493895    5.101968   13.304819    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187967    4.775964   14.142011    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657444    6.603105   14.991479    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.840957    4.399093   14.969194    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376130    6.231641   15.820738    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.116384    5.839122   16.614070    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.771090    5.488358   17.528910    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470562    5.136381   18.289510    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.162460    4.772165   19.044408    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.942711    6.954656   19.064517    ( 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 05:31:53  -118.108877  -1.67
iter:   2 05:32:32  -156.174762  -1.13  -1.80
iter:   3 05:33:09  -115.204469  -1.70  -1.40
iter:   4 05:33:48  -112.479587  -2.32  -2.07
iter:   5 05:34:30  -111.789660  -2.95  -2.33
iter:   6 05:35:12  -111.770857  -3.86  -2.52
iter:   7 05:35:51  -111.580126c -2.95  -2.57
iter:   8 05:36:32  -111.552037c -4.12  -2.79
iter:   9 05:37:16  -111.536396c -4.13  -2.90
iter:  10 05:37:58  -111.532657c -4.36  -3.06
iter:  11 05:38:41  -111.531036c -4.79  -3.17
iter:  12 05:39:23  -111.534410c -5.14  -3.26
iter:  13 05:40:06  -111.537696c -4.86  -3.18
iter:  14 05:40:48  -111.528723c -5.07  -3.20
iter:  15 05:41:28  -111.528808c -5.54  -3.55
iter:  16 05:42:09  -111.528637c -5.85  -3.64
iter:  17 05:42:49  -111.528319c -5.73  -3.75
iter:  18 05:43:29  -111.528327c -5.88  -3.99
iter:  19 05:44:08  -111.528391c -6.58  -4.08c
iter:  20 05:44:50  -111.528178c -6.58  -4.07c
iter:  21 05:45:30  -111.528274c -6.94  -4.05c
iter:  22 05:46:15  -111.528200c -6.74  -4.20c
iter:  23 05:47:00  -111.528241c -6.91  -4.30c
iter:  24 05:47:46  -111.528273c -7.06  -4.40c
iter:  25 05:48:32  -111.528259c -7.24  -4.65c
iter:  26 05:49:16  -111.528299c -7.66c -4.92c

Converged after 26 iterations.

Dipole moment: (1.013825, 0.199684, -0.078481) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -189.166762
Potential:      +28.154413
External:        +0.000000
XC:             +53.112731
Entropy (-ST):   -2.053271
Local:           -2.602045
--------------------------
Free energy:   -112.554934
Extrapolated:  -111.528299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43409    1.49717
  0   288     -0.41689    1.42971
  0   289     -0.36455    1.19529
  0   290     -0.34373    1.09347

  1   287     -0.40056    1.36087
  1   288     -0.38342    1.28414
  1   289     -0.34336    1.09162
  1   290     -0.33336    1.04188


Fermi level: -0.32498

No gap

Forces in eV/Ang:
  0 Pd    0.13231   -0.05483   -0.05243
  1 Pd    0.04630   -0.00341   -0.00210
  2 Pd   -0.06829   -0.00033   -0.08196
  3 Pd    0.02655    0.03341   -0.05434
  4 Pd   -0.05775   -0.04320   -0.09547
  5 Au   -0.04095    0.01739   -0.10777
  6 Pd    0.00938    0.04238    0.05560
  7 Pd   -0.09671    0.03572    0.19615
  8 Pd    0.02908   -0.02108   -0.00413
  9 Pd   -0.03848    0.00877    0.08279
 10 Pd   -0.07394   -0.04284   -0.09718
 11 Au    0.03448    0.07299   -0.06603
 12 Au   -0.00961   -0.00639    0.06687
 13 Pd   -0.03145    0.05673   -0.01771
 14 Pd    0.05186   -0.02345   -0.00141
 15 Au   -0.01888   -0.01676    0.02574
 16 Au    0.01186   -0.04546   -0.02120
 17 Au    0.01791   -0.02294   -0.05994
 18 Pd    0.07883    0.06074    0.06984
 19 Pd   -0.01347    0.02008    0.09059
 20 Pd    0.01239   -0.04332    0.07841
 21 Pd    0.09477   -0.02161    0.06641
 22 Pd    0.01564    0.00770   -0.00036
 23 Pd   -0.05071    0.01841    0.02727
 24 Au    0.05692   -0.05293   -0.06669
 25 Pd    0.04887   -0.06949   -0.00528
 26 Pd    0.04812    0.04326   -0.09609
 27 Pd   -0.07654    0.02478   -0.06791
 28 Pd   -0.05013   -0.01622   -0.02541
 29 Pd   -0.01298    0.04675    0.05616
 30 Pd   -0.07559    0.02327   -0.03390
 31 Au   -0.01638   -0.06536    0.05262
 32 Pd    0.07222   -0.02630    0.04859
 33 Pd    0.05964    0.00574   -0.03858
 34 Pd    0.02121    0.02937   -0.03591
 35 Pd    0.06914    0.00189    0.08710
 36 Pd   -0.01725   -0.03733    0.02275
 37 Pd   -0.04574    0.03387   -0.01560
 38 Au   -0.13653    0.03078    0.04231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.379602    0.003771   10.164982    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101343    2.178213   10.169994    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588662    4.067712   10.882079    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781481    1.837911   10.884358    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278403    3.677834   11.624939    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465812    1.478626   11.510553    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956279    3.313492   12.516520    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151763    1.093602   12.533825    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673112    2.937695   13.320707    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889018    0.732813   13.313701    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385908    2.574314   14.106660    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.576376    0.364099   14.127985    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.068270    2.201744   14.971487    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275514   -0.023610   14.958765    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772509    1.849035   15.818108    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.553664    4.030653   15.808891    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509237    1.433531   16.651574    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.320681    3.673901   16.644347    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.257970    1.124217   17.553883    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031274    3.302766   17.559984    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926248    0.731846   18.308140    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669403    2.914253   18.313088    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.539682    0.371598   19.102643    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364647    2.597572   19.094614    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872840    4.364892    9.995323    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689109    6.592293   10.093437    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353505    6.213161   10.838617    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.036725    5.824166   11.637523    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749164    5.493725   12.520892    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493725    5.102209   13.304328    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178851    4.781626   14.132160    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.653582    6.596679   15.001250    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844467    4.395890   14.973591    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.381934    6.231464   15.819027    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.131024    5.838388   16.606211    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782839    5.486746   17.562963    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463528    5.132522   18.299489    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152782    4.780217   19.035045    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.914780    6.957563   19.067447    ( 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 05:50:24  -113.456784  -1.94
iter:   2 05:51:10  -119.718629  -1.85  -2.06
iter:   3 05:51:56  -113.201107  -2.23  -1.81
iter:   4 05:52:42  -111.745486  -2.95  -2.15
iter:   5 05:53:29  -111.608810  -3.43  -2.63
iter:   6 05:54:15  -111.595253c -3.93  -2.86
iter:   7 05:55:00  -111.588657c -4.39  -3.01
iter:   8 05:55:46  -111.580522c -4.31  -3.10
iter:   9 05:56:32  -111.582551c -4.85  -3.28
iter:  10 05:57:18  -111.580011c -4.99  -3.32
iter:  11 05:58:04  -111.578379c -5.15  -3.32
iter:  12 05:58:50  -111.577245c -5.69  -3.62
iter:  13 05:59:35  -111.577158c -5.81  -3.73
iter:  14 06:00:21  -111.577285c -5.82  -3.85
iter:  15 06:01:07  -111.577163c -6.13  -3.87
iter:  16 06:01:54  -111.577268c -6.41  -4.12c
iter:  17 06:02:40  -111.577347c -6.79  -4.25c
iter:  18 06:03:26  -111.577369c -6.93  -4.30c
iter:  19 06:04:11  -111.577462c -7.15  -4.37c
iter:  20 06:04:58  -111.577343c -7.36  -4.40c
iter:  21 06:05:44  -111.577407c -7.33  -4.33c
iter:  22 06:06:31  -111.577412c -7.41c -4.51c

Converged after 22 iterations.

Dipole moment: (0.882918, 0.180636, -0.071618) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -193.299109
Potential:      +31.529348
External:        +0.000000
XC:             +53.824138
Entropy (-ST):   -2.036546
Local:           -2.613515
--------------------------
Free energy:   -112.595685
Extrapolated:  -111.577412

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44411    1.49236
  0   288     -0.43008    1.43739
  0   289     -0.37176    1.17559
  0   290     -0.35610    1.09877

  1   287     -0.41032    1.35418
  1   288     -0.39783    1.29841
  1   289     -0.35085    1.07275
  1   290     -0.34364    1.03680


Fermi level: -0.33628

No gap

Forces in eV/Ang:
  0 Pd    0.05169   -0.02641   -0.08490
  1 Pd    0.01934   -0.02499   -0.02754
  2 Pd   -0.01729   -0.01577   -0.03880
  3 Pd   -0.00906   -0.00631   -0.01678
  4 Pd   -0.06362   -0.03571   -0.02185
  5 Au    0.04410   -0.02143   -0.02679
  6 Pd   -0.00720    0.01288    0.05146
  7 Pd   -0.02037    0.02536    0.02997
  8 Pd    0.01624    0.01405   -0.01178
  9 Pd   -0.03297   -0.00037    0.05075
 10 Pd   -0.06048    0.02977   -0.01258
 11 Au   -0.00292    0.01032   -0.05501
 12 Au    0.03204    0.02110    0.09296
 13 Pd   -0.00838   -0.00648    0.03719
 14 Pd    0.02317   -0.05807    0.04247
 15 Au    0.06564   -0.03357    0.04185
 16 Au    0.01963    0.02935   -0.02257
 17 Au   -0.05206   -0.01892   -0.04812
 18 Pd   -0.02725    0.01332    0.01513
 19 Pd   -0.01571    0.02778   -0.00773
 20 Pd    0.01463   -0.03067    0.00799
 21 Pd    0.07609   -0.01952   -0.00008
 22 Pd    0.03056   -0.00809   -0.02935
 23 Pd   -0.00712   -0.00410   -0.01672
 24 Au    0.01392   -0.01929    0.00066
 25 Pd    0.02253    0.00910    0.02130
 26 Pd    0.03000    0.03969   -0.01672
 27 Pd   -0.00782    0.02456   -0.03517
 28 Pd   -0.03585    0.00131   -0.01149
 29 Pd   -0.02548    0.07735    0.00347
 30 Pd   -0.02854   -0.01586   -0.02940
 31 Au   -0.01795   -0.01706    0.05116
 32 Pd    0.02167   -0.02170    0.04963
 33 Pd    0.02223   -0.00546   -0.02792
 34 Pd    0.01490    0.02069   -0.00759
 35 Pd   -0.01059    0.02953    0.01445
 36 Pd    0.04769   -0.03499   -0.03232
 37 Pd   -0.05200   -0.00039    0.00488
 38 Au   -0.06295    0.03310    0.02663

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.396536   -0.000422   10.160611    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106771    2.173555   10.174223    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584982    4.068623   10.874987    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780185    1.838366   10.880873    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269274    3.673577   11.613780    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.468727    1.477169   11.490217    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954446    3.317348   12.523067    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145108    1.096981   12.542298    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674658    2.939131   13.317116    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883768    0.732938   13.319412    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376906    2.577669   14.099067    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.576047    0.367382   14.116412    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071232    2.204344   14.983973    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273537   -0.024600   14.961170    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774879    1.842576   15.824390    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.559570    4.025840   15.815292    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.514377    1.434629   16.650059    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.317099    3.671145   16.637991    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.262420    1.129222   17.565448    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.033712    3.306959   17.569889    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930627    0.726988   18.314355    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679334    2.910208   18.318430    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.540175    0.371140   19.100961    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361283    2.599907   19.094194    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.876133    4.358959    9.988494    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694829    6.591642   10.097841    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356189    6.218015   10.830661    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031231    5.824980   11.626247    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742245    5.493390   12.518216    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490844    5.110767   13.302937    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173771    4.781316   14.125426    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650227    6.593674   15.010090    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846635    4.392608   14.980172    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385528    6.230708   15.815905    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.137991    5.839861   16.603166    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784224    5.489785   17.575857    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467307    5.127621   18.298766    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143608    4.782359   19.032238    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.899601    6.962046   19.070755    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:07:42  -112.077890  -2.62
iter:   2 06:08:29  -116.344651  -2.33  -2.37
iter:   3 06:09:16  -111.835723  -2.67  -1.93
iter:   4 06:10:02  -111.614622  -3.49  -2.58
iter:   5 06:10:49  -111.600512c -4.16  -3.03
iter:   6 06:11:38  -111.598063c -4.83  -3.19
iter:   7 06:12:26  -111.594990c -5.11  -3.28
iter:   8 06:13:16  -111.594020c -4.89  -3.45
iter:   9 06:14:03  -111.593702c -5.54  -3.65
iter:  10 06:14:53  -111.593527c -5.75  -3.73
iter:  11 06:15:42  -111.593156c -5.80  -3.83
iter:  12 06:16:31  -111.593042c -6.27  -3.99
iter:  13 06:17:18  -111.593013c -6.43  -4.14c
iter:  14 06:18:07  -111.593021c -6.53  -4.33c
iter:  15 06:18:55  -111.593036c -6.98  -4.53c
iter:  16 06:19:43  -111.592989c -7.28  -4.62c
iter:  17 06:20:31  -111.593074c -7.46c -4.51c

Converged after 17 iterations.

Dipole moment: (1.099279, 0.269920, -0.081377) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -194.770010
Potential:      +32.732802
External:        +0.000000
XC:             +54.064715
Entropy (-ST):   -2.030093
Local:           -2.605535
--------------------------
Free energy:   -112.608121
Extrapolated:  -111.593074

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44734    1.48693
  0   288     -0.43599    1.44245
  0   289     -0.37472    1.16735
  0   290     -0.36143    1.10212

  1   287     -0.41386    1.34930
  1   288     -0.40353    1.30315
  1   289     -0.35465    1.06849
  1   290     -0.34812    1.03590


Fermi level: -0.34093

No gap

Forces in eV/Ang:
  0 Pd    0.02428   -0.01685   -0.06740
  1 Pd    0.00389   -0.00927   -0.01750
  2 Pd    0.00366   -0.01046   -0.01233
  3 Pd    0.00774   -0.01186    0.01523
  4 Pd   -0.02439   -0.00305   -0.00269
  5 Au    0.03301   -0.02152   -0.01049
  6 Pd   -0.01770   -0.00730    0.01960
  7 Pd    0.00214    0.02101    0.00302
  8 Pd   -0.00154    0.01648   -0.00487
  9 Pd   -0.02579    0.01703    0.03439
 10 Pd   -0.00661    0.01870   -0.00872
 11 Au    0.00802    0.00533   -0.01949
 12 Au   -0.00045   -0.00397    0.04506
 13 Pd   -0.00229   -0.00263    0.01499
 14 Pd    0.02709   -0.02912    0.02998
 15 Au   -0.00834    0.00663   -0.00114
 16 Au    0.00178   -0.01939   -0.03415
 17 Au    0.01096    0.01670   -0.01644
 18 Pd   -0.02536    0.00476    0.01504
 19 Pd   -0.00168    0.01273   -0.00561
 20 Pd    0.00362   -0.00748    0.00268
 21 Pd    0.00996   -0.00195   -0.00550
 22 Pd    0.01003   -0.00858   -0.02894
 23 Pd    0.01344   -0.00470    0.00642
 24 Au   -0.00551   -0.00443    0.02122
 25 Pd    0.01173    0.01337    0.02424
 26 Pd    0.00611    0.01400   -0.00437
 27 Pd    0.01651    0.00037   -0.02339
 28 Pd   -0.02218    0.00640    0.00957
 29 Pd   -0.03768    0.04633   -0.01438
 30 Pd   -0.00706   -0.00917   -0.02328
 31 Au   -0.01766   -0.02558    0.03618
 32 Pd    0.03538   -0.01725    0.03677
 33 Pd    0.02298    0.00681   -0.02904
 34 Pd   -0.01830   -0.00285    0.01219
 35 Pd   -0.00712    0.01335    0.00914
 36 Pd    0.02224   -0.00217   -0.01767
 37 Pd   -0.02455   -0.01440    0.00392
 38 Au   -0.01877    0.01744    0.03196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.410225   -0.004946   10.150636    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110382    2.169979   10.175700    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583502    4.068338   10.869648    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781059    1.837196   10.881596    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261909    3.671701   11.606230    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.473705    1.473554   11.475572    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950730    3.318493   12.528244    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141429    1.101471   12.547644    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674992    2.941711   13.314218    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877564    0.735740   13.326778    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371996    2.581417   14.093287    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.577409    0.370797   14.107072    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071415    2.204409   14.996266    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272176   -0.024936   14.963634    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779769    1.835969   15.831567    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.560113    4.024683   15.817992    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.518007    1.431790   16.644107    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.318094    3.671987   16.632271    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.262874    1.133123   17.575072    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.036038    3.310589   17.576415    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933565    0.723670   18.318880    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684569    2.908027   18.321401    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.540724    0.369817   19.096815    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361250    2.600958   19.095721    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.877094    4.354879    9.987060    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699736    6.592680   10.103834    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.357855    6.222051   10.824947    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030226    5.824620   11.615960    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735359    5.494077   12.518075    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483853    5.120682   13.299725    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170221    4.780119   14.118434    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.645885    6.588553   15.019878    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852706    4.388529   14.988647    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.390343    6.231060   15.810313    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.139713    5.839598   16.603186    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784640    5.492699   17.585897    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471136    5.125365   18.296854    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135675    4.781788   19.031024    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.888526    6.966476   19.077093    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:21:44  -111.738624  -2.82
iter:   2 06:22:31  -112.351451  -3.02  -2.63
iter:   3 06:23:19  -111.836873  -3.24  -2.29
iter:   4 06:24:07  -111.603671  -4.01  -2.51
iter:   5 06:25:08  -111.603771c -4.73  -3.37
iter:   6 06:25:58  -111.602482c -5.04  -3.39
iter:   7 06:26:46  -111.601523c -5.01  -3.53
iter:   8 06:27:34  -111.600880c -5.59  -3.73
iter:   9 06:28:24  -111.600706c -5.64  -3.86
iter:  10 06:29:13  -111.603330c -5.80  -3.94
iter:  11 06:30:02  -111.600650c -6.00  -3.54
iter:  12 06:30:50  -111.600746c -6.44  -4.15c
iter:  13 06:31:38  -111.600695c -6.77  -4.34c
iter:  14 06:32:27  -111.600758c -6.76  -4.46c
iter:  15 06:33:15  -111.600703c -7.17  -4.56c
iter:  16 06:34:04  -111.600696c -7.42c -4.69c

Converged after 16 iterations.

Dipole moment: (1.375954, 0.391788, -0.095364) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -195.893771
Potential:      +33.665816
External:        +0.000000
XC:             +54.248043
Entropy (-ST):   -2.025501
Local:           -2.608034
--------------------------
Free energy:   -112.613446
Extrapolated:  -111.600696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44899    1.48384
  0   288     -0.43963    1.44720
  0   289     -0.37634    1.16327
  0   290     -0.36431    1.10422

  1   287     -0.41591    1.34748
  1   288     -0.40710    1.30816
  1   289     -0.35626    1.06426
  1   290     -0.35035    1.03477


Fermi level: -0.34339

No gap

Forces in eV/Ang:
  0 Pd    0.00511   -0.00495   -0.02866
  1 Pd   -0.00388    0.00384   -0.00439
  2 Pd    0.00973   -0.00890    0.00617
  3 Pd    0.01149   -0.00303    0.02684
  4 Pd    0.00380    0.01804    0.00786
  5 Au    0.02369   -0.01360   -0.00247
  6 Pd   -0.01217   -0.01449    0.00636
  7 Pd    0.00464    0.00091   -0.02918
  8 Pd   -0.00831    0.00926   -0.00042
  9 Pd   -0.00711    0.02038    0.02384
 10 Pd    0.01145    0.02424   -0.00441
 11 Au    0.00754   -0.00757   -0.01520
 12 Au    0.00716   -0.01234    0.00300
 13 Pd    0.00226   -0.02120   -0.00802
 14 Pd    0.00046   -0.00851    0.00084
 15 Au    0.00215    0.00182   -0.00974
 16 Au    0.00622    0.00762   -0.00687
 17 Au   -0.00098    0.01544    0.01232
 18 Pd   -0.02244   -0.00532    0.01415
 19 Pd    0.00260   -0.00388   -0.00653
 20 Pd   -0.00651    0.00745   -0.00617
 21 Pd   -0.00822    0.00315   -0.01488
 22 Pd    0.00386   -0.00217   -0.02875
 23 Pd    0.01166   -0.00698   -0.01346
 24 Au   -0.00628    0.00031    0.02750
 25 Pd   -0.00768    0.00959    0.02278
 26 Pd   -0.00515   -0.00647    0.01001
 27 Pd    0.02066   -0.00276   -0.00940
 28 Pd   -0.01115    0.00576    0.01817
 29 Pd   -0.01942    0.01061   -0.01771
 30 Pd    0.01513    0.00432   -0.01558
 31 Au   -0.00974    0.01087    0.01444
 32 Pd   -0.01829   -0.01514    0.00450
 33 Pd    0.00005   -0.00634   -0.02598
 34 Pd   -0.00754   -0.00696    0.01876
 35 Pd   -0.01286    0.00716    0.01090
 36 Pd    0.00009    0.00579   -0.01983
 37 Pd    0.00782   -0.01216    0.00614
 38 Au    0.00907   -0.00560    0.02261

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.641    18.641   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.644    88.644   1.4% ||
Hamiltonian:                                11.773     0.076   0.0% |
 Atomic:                                     1.681     0.779   0.0% |
  XC Correction:                             0.902     0.902   0.0% |
 Calculate atomic Hamiltonians:              6.126     6.126   0.1% |
 Communicate:                                0.050     0.050   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 3.795     3.795   0.1% |
LCAO initialization:                        50.490     0.377   0.0% |
 LCAO eigensolver:                           4.109     0.001   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.185     0.185   0.0% |
  Orbital Layouts:                           0.287     0.287   0.0% |
  Potential matrix:                          3.540     3.540   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              44.960    44.960   0.7% |
 Set positions (LCAO WFS):                   1.043     0.255   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.509     0.509   0.0% |
  ST tci:                                    0.215     0.215   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.458     0.458   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                6184.487   625.346   9.8% |---|
 Davidson:                                4762.282   937.861  14.7% |-----|
  Apply H:                                 497.729   485.843   7.6% |--|
   HMM T:                                   11.887    11.887   0.2% |
  Subspace diag:                           838.544     0.042   0.0% |
   calc_h_matrix:                          623.787   124.044   1.9% ||
    Apply H:                               499.743   486.961   7.6% |--|
     HMM T:                                 12.782    12.782   0.2% |
   diagonalize:                             14.406    14.406   0.2% |
   rotate_psi:                             200.309   200.309   3.1% ||
  calc. matrices:                         1729.106   738.142  11.6% |----|
   Apply H:                                990.964   967.405  15.2% |-----|
    HMM T:                                  23.558    23.558   0.4% |
  diagonalize:                             398.507   398.507   6.2% |-|
  rotate_psi:                              360.534   360.534   5.6% |-|
 Density:                                  483.924     0.008   0.0% |
  Atomic density matrices:                   4.512     4.512   0.1% |
  Mix:                                     181.566   181.566   2.8% ||
  Multipole moments:                         0.099     0.099   0.0% |
  Pseudo density:                          297.739   297.732   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              295.775     1.875   0.0% |
  Atomic:                                   67.408    48.091   0.8% |
   XC Correction:                           19.318    19.318   0.3% |
  Calculate atomic Hamiltonians:           138.767   138.767   2.2% ||
  Communicate:                               2.189     2.189   0.0% |
  Poisson:                                   1.004     1.004   0.0% |
  XC 3D grid:                               84.532    84.532   1.3% ||
 Orthonormalize:                            17.161     0.003   0.0% |
  calc_s_matrix:                             2.614     2.614   0.0% |
  inverse-cholesky:                          0.240     0.240   0.0% |
  projections:                               9.644     9.644   0.2% |
  rotate_psi_s:                              4.660     4.660   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.385    29.385   0.5% |
-------------------------------------------------------------------
Total:                                              6383.920 100.0%

Memory usage: 954.27 MiB
Date: Mon Mar 27 06:34:22 2023
