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

User:   lacmarco@node422.cluster
Date:   Mon Mar 27 05:15:48 2023
Arch:   x86_64
Pid:    40829
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: 175.99 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      Au     Pd          
              Au      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   Au     Pd                   
             Pd     Pd             Pd          
              Pd      Au    APd                
        Pd             Pd             Au       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 05:18:00  -144.636746
iter:   2 05:18:54  -135.347038  -1.31  -1.20
iter:   3 05:19:46  -141.586832  -1.47  -1.26
iter:   4 05:20:39  -137.662041  -1.16  -1.25
iter:   5 05:21:31  -125.312011  -0.68  -1.31
iter:   6 05:22:24  -118.484506  -1.64  -1.67
iter:   7 05:23:18  -113.711735  -1.88  -1.78
iter:   8 05:24:10  -112.487451  -2.16  -1.83
iter:   9 05:25:03  -113.677779  -2.13  -1.94
iter:  10 05:25:56  -112.361595  -2.62  -1.95
iter:  11 05:26:49  -111.897046  -3.11  -2.05
iter:  12 05:27:42  -111.873203  -3.24  -2.17
iter:  13 05:28:35  -111.691835c -3.06  -2.22
iter:  14 05:29:28  -111.634187c -3.22  -2.41
iter:  15 05:30:20  -111.725672c -3.59  -2.51
iter:  16 05:31:12  -111.585662c -3.54  -2.49
iter:  17 05:32:06  -111.547799c -3.83  -2.69
iter:  18 05:32:59  -111.537298c -3.79  -2.90
iter:  19 05:33:53  -111.533251c -4.85  -3.08
iter:  20 05:34:46  -111.532640c -5.05  -3.19
iter:  21 05:35:40  -111.532627c -5.02  -3.25
iter:  22 05:36:34  -111.532782c -5.20  -3.35
iter:  23 05:37:27  -111.534274c -5.53  -3.43
iter:  24 05:38:21  -111.532513c -5.67  -3.39
iter:  25 05:39:14  -111.532473c -5.61  -3.58
iter:  26 05:40:08  -111.532217c -5.90  -3.65
iter:  27 05:41:02  -111.531958c -5.95  -3.84
iter:  28 05:41:56  -111.531833c -6.29  -4.06c
iter:  29 05:42:50  -111.531925c -6.70  -4.27c
iter:  30 05:43:44  -111.531831c -6.84  -4.24c
iter:  31 05:44:38  -111.531872c -7.42c -4.38c

Converged after 31 iterations.

Dipole moment: (2.195109, 2.030232, -0.323355) |e|*Ang

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

Kinetic:       -185.668391
Potential:      +24.951028
External:        +0.000000
XC:             +52.788391
Entropy (-ST):   -2.091217
Local:           -2.557292
--------------------------
Free energy:   -112.577480
Extrapolated:  -111.531872

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39980    1.44926
  0   288     -0.38818    1.40171
  0   289     -0.34749    1.21865
  0   290     -0.33042    1.13604

  1   287     -0.37982    1.36610
  1   288     -0.36032    1.27883
  1   289     -0.33548    1.16078
  1   290     -0.30621    1.01586


Fermi level: -0.30304

No gap

Forces in eV/Ang:
  0 Pd    0.21814    0.12600    0.38655
  1 Pd    0.05872    0.04055    0.38871
  2 Pd   -0.11541   -0.25847   -0.04456
  3 Pd    0.02330    0.31263    0.04453
  4 Pd    0.07552   -0.28670   -0.38339
  5 Pd   -0.05676    0.18256   -0.40110
  6 Pd   -0.03982   -0.15315   -0.15804
  7 Pd    0.00535    0.17188   -0.05936
  8 Pd   -0.15692   -0.17107   -0.09621
  9 Pd   -0.08836    0.34234    0.28404
 10 Au    0.09412   -0.20396    0.09971
 11 Pd   -0.03728    0.18282    0.31055
 12 Pd    0.00194   -0.21316    0.02516
 13 Pd    0.09556    0.14238   -0.00746
 14 Pd   -0.01798   -0.11338    0.04429
 15 Pd   -0.03117    0.04788    0.29472
 16 Pd   -0.04537    0.22336   -0.10981
 17 Pd   -0.00691   -0.14691    0.21418
 18 Pd    0.35142    0.31357    0.12787
 19 Pd    0.05277   -0.28504    0.37476
 20 Pd   -0.06002   -0.00309   -0.09948
 21 Pd   -0.05697    0.04079   -0.12954
 22 Au   -0.48579    0.24067    0.46160
 23 Pd    0.08817    0.24519   -0.25872
 24 Pd   -0.00500   -0.15717    0.17774
 25 Au   -0.04165   -0.04306   -0.48859
 26 Au    0.12489    0.00700   -0.66992
 27 Au   -0.04617   -0.19825   -0.44751
 28 Pd   -0.08505   -0.05248    0.06362
 29 Au   -0.12197    0.05507    0.16388
 30 Pd    0.04567    0.01999    0.02908
 31 Pd    0.01044    0.23803    0.04623
 32 Au    0.13717   -0.12448   -0.15132
 33 Pd   -0.19741    0.05833   -0.10530
 34 Au   -0.00114   -0.21140   -0.14221
 35 Pd    0.35530   -0.00774    0.37141
 36 Pd   -0.09211   -0.20131   -0.11550
 37 Pd   -0.15074   -0.22407   -0.19358
 38 Au    0.20038    0.05814    0.11269

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301462    0.012600   10.107669    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080352    2.202266   10.107885    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575858    4.004207   10.883783    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794897    1.863106   10.892692    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287199    3.635015   11.669125    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479139    1.483731   11.667354    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967913    3.282002   12.510885    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177599    1.116294   12.520753    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.674291    2.913841   13.336293    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886314    0.766971   13.374318    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391643    2.544184   14.175110    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583671    0.384650   14.196195    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074674    2.176895   14.986880    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289203    0.014238   14.983618    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790769    1.820505   15.808019    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584282    4.034842   15.833061    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480278    1.487810   16.611833    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278956    3.648995   16.644232    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212206    1.130462   17.454826    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977172    3.268813   17.479515    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889148    0.732428   18.251317    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684286    2.935028   18.248311    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.538820    0.390435   19.126650    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391048    2.589099   19.054617    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868812    4.380706   10.086788    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.659979    6.590328   10.020155    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.394720    6.228966   10.821247    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.069862    5.842072   11.662713    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758222    5.490280   12.533051    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.472618    5.134667   13.362302    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181630    4.764790   14.168047    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665188    6.618437   14.988987    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.883029    4.383975   14.969232    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.362490    6.234099   15.793059    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074366    5.840757   16.608594    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802258    5.494755   17.479180    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475604    5.109029   18.249714    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161989    4.740385   19.061132    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.991933    6.966817   19.091759    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 05:45:58  -114.684043  -1.47
iter:   2 05:46:51  -112.906797  -2.01  -1.98
iter:   3 05:47:45  -112.145279  -2.59  -2.18
iter:   4 05:48:38  -112.578109  -2.92  -2.37
iter:   5 05:49:32  -112.037668  -3.16  -2.21
iter:   6 05:50:25  -111.837315  -3.26  -2.43
iter:   7 05:51:18  -111.815330c -3.58  -2.74
iter:   8 05:52:13  -111.809588c -3.91  -2.86
iter:   9 05:53:06  -111.807034c -4.52  -2.98
iter:  10 05:53:59  -111.803942c -4.54  -3.03
iter:  11 05:54:52  -111.805954c -4.55  -3.12
iter:  12 05:55:44  -111.800836c -4.92  -3.15
iter:  13 05:56:39  -111.801464c -5.20  -3.34
iter:  14 05:57:31  -111.801138c -5.08  -3.45
iter:  15 05:58:25  -111.800828c -5.43  -3.64
iter:  16 05:59:18  -111.800889c -5.59  -3.71
iter:  17 06:00:11  -111.800428c -5.89  -3.70
iter:  18 06:01:05  -111.800501c -6.19  -3.78
iter:  19 06:01:58  -111.800211c -6.36  -3.82
iter:  20 06:02:51  -111.800057c -6.35  -3.91
iter:  21 06:03:44  -111.800024c -6.68  -3.98
iter:  22 06:04:37  -111.799991c -6.54  -4.02c
iter:  23 06:05:31  -111.800150c -6.80  -4.08c
iter:  24 06:06:25  -111.800098c -6.87  -4.11c
iter:  25 06:07:18  -111.800157c -7.20  -4.18c
iter:  26 06:08:11  -111.800151c -6.84  -4.26c
iter:  27 06:09:04  -111.800117c -6.90  -4.31c
iter:  28 06:09:58  -111.800115c -7.31  -4.39c
iter:  29 06:10:52  -111.800040c -7.37  -4.42c
iter:  30 06:11:44  -111.800058c -7.41c -4.44c

Converged after 30 iterations.

Dipole moment: (1.809213, 1.087718, -0.204515) |e|*Ang

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

Kinetic:       -192.309714
Potential:      +30.274458
External:        +0.000000
XC:             +53.910523
Entropy (-ST):   -2.089433
Local:           -2.630609
--------------------------
Free energy:   -112.844774
Extrapolated:  -111.800058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41170    1.44971
  0   288     -0.39923    1.39859
  0   289     -0.35977    1.22096
  0   290     -0.34344    1.14208

  1   287     -0.38417    1.33345
  1   288     -0.37315    1.28357
  1   289     -0.35219    1.18464
  1   290     -0.31379    0.99480


Fermi level: -0.31483

No gap

Forces in eV/Ang:
  0 Pd    0.14139    0.11620    0.17408
  1 Pd    0.06677    0.02095    0.12244
  2 Pd    0.02226    0.04342    0.00831
  3 Pd   -0.01020    0.01398    0.00808
  4 Pd   -0.13163    0.00426   -0.14991
  5 Pd   -0.03924    0.02427   -0.16577
  6 Pd   -0.08634    0.03034    0.05894
  7 Pd   -0.00783   -0.07257    0.05338
  8 Pd    0.08094   -0.02991    0.02633
  9 Pd    0.00189   -0.07513   -0.08681
 10 Au   -0.01886    0.12512   -0.10707
 11 Pd   -0.00154   -0.07090   -0.11562
 12 Pd    0.00447    0.06513    0.06067
 13 Pd    0.02043   -0.07220   -0.00461
 14 Pd   -0.01998    0.05766    0.06942
 15 Pd   -0.03139    0.02151   -0.00967
 16 Pd    0.00152   -0.07965    0.16767
 17 Pd    0.06391   -0.01472   -0.07470
 18 Pd    0.06006   -0.01195    0.16393
 19 Pd    0.10596   -0.00892    0.17365
 20 Pd    0.00052   -0.03446    0.03359
 21 Pd   -0.06245   -0.02872   -0.00760
 22 Au   -0.07051    0.06462    0.18867
 23 Pd   -0.01439   -0.02275   -0.09738
 24 Pd    0.04975   -0.06181    0.03691
 25 Au    0.15035   -0.08174   -0.12263
 26 Au   -0.07616    0.00055   -0.22563
 27 Au   -0.19395   -0.02639   -0.07900
 28 Pd    0.00913    0.08608   -0.06718
 29 Au    0.02688   -0.03912   -0.17714
 30 Pd   -0.01275   -0.03518   -0.11214
 31 Pd   -0.09055   -0.01201    0.07258
 32 Au    0.04304   -0.05170    0.09508
 33 Pd    0.04250    0.02392    0.11385
 34 Au    0.04985    0.08650    0.10273
 35 Pd    0.01784    0.03366    0.17598
 36 Pd    0.01115   -0.01990   -0.01662
 37 Pd   -0.05672    0.00549   -0.15071
 38 Au   -0.04596    0.02074   -0.13970

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.321726    0.028202   10.134950    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089046    2.205431   10.129380    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576090    4.004001   10.883841    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794206    1.870859   10.894483    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273836    3.629833   11.644634    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473590    1.490076   11.640724    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957383    3.282400   12.514414    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176821    1.111500   12.525605    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680324    2.907087   13.337364    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884783    0.765255   13.370132    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391375    2.554274   14.164997    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582761    0.380261   14.189282    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075217    2.180034   14.994223    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293396    0.008904   14.982951    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788160    1.824772   15.816728    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580124    4.038215   15.837792    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.479554    1.483234   16.628585    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286031    3.644431   16.640033    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225925    1.135308   17.475851    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990172    3.262176   17.506514    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888021    0.728478   18.253142    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676114    2.932592   18.244894    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.521266    0.402482   19.157060    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391165    2.591376   19.038517    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874327    4.370625   10.094463    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.676123    6.580253    9.996665    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388593    6.229166   10.782551    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.047063    5.835179   11.644958    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.757573    5.498958   12.526726    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.473242    5.131340   13.345550    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181094    4.761215   14.155968    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655176    6.621784   14.998090    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.890596    4.375681   14.976972    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.363386    6.237950   15.803826    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.079968    5.846342   16.617377    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.811289    5.498400   17.506376    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475043    5.102806   18.245557    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152611    4.736578   19.040301    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.990705    6.970306   19.078220    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 06:13:07  -113.481211  -2.02
iter:   2 06:14:02  -112.762346  -2.10  -2.08
iter:   3 06:14:57  -112.038743  -3.02  -2.30
iter:   4 06:15:52  -111.964809  -3.63  -2.54
iter:   5 06:16:47  -111.895519c -4.02  -2.66
iter:   6 06:17:42  -111.882664c -4.12  -2.93
iter:   7 06:18:37  -111.877812c -4.31  -3.09
iter:   8 06:19:32  -111.877402c -4.79  -3.26
iter:   9 06:20:26  -111.877111c -5.07  -3.34
iter:  10 06:21:21  -111.877294c -5.01  -3.41
iter:  11 06:22:15  -111.877976c -5.41  -3.57
iter:  12 06:23:09  -111.877150c -5.57  -3.48
iter:  13 06:24:04  -111.876770c -5.84  -3.74
iter:  14 06:25:00  -111.876496c -5.85  -3.91
iter:  15 06:25:55  -111.876423c -6.11  -4.12c
iter:  16 06:26:51  -111.876348c -6.54  -4.23c
iter:  17 06:27:46  -111.876392c -6.92  -4.30c
iter:  18 06:28:42  -111.876334c -7.17  -4.34c
iter:  19 06:29:37  -111.876358c -6.89  -4.36c
iter:  20 06:30:32  -111.876371c -7.31  -4.56c
iter:  21 06:31:27  -111.876385c -7.47c -4.70c

Converged after 21 iterations.

Dipole moment: (1.504981, 0.549426, -0.135989) |e|*Ang

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

Kinetic:       -194.719145
Potential:      +32.193751
External:        +0.000000
XC:             +54.274903
Entropy (-ST):   -2.080310
Local:           -2.585739
--------------------------
Free energy:   -112.916540
Extrapolated:  -111.876385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41817    1.44423
  0   288     -0.40677    1.39736
  0   289     -0.36552    1.21104
  0   290     -0.35191    1.14518

  1   287     -0.38998    1.32439
  1   288     -0.37760    1.26793
  1   289     -0.35931    1.18121
  1   290     -0.31996    0.98645


Fermi level: -0.32267

No gap

Forces in eV/Ang:
  0 Pd    0.11009    0.06472    0.05804
  1 Pd    0.05980   -0.00837    0.02812
  2 Pd    0.00184    0.05111   -0.04014
  3 Pd   -0.00843   -0.02968    0.00789
  4 Pd   -0.09419    0.01205   -0.10655
  5 Pd   -0.02698   -0.02966   -0.06731
  6 Pd   -0.02041    0.06821    0.11151
  7 Pd   -0.01453   -0.06212    0.09410
  8 Pd    0.01561    0.00712    0.02634
  9 Pd    0.01285   -0.06623   -0.05120
 10 Au   -0.03525   -0.01667   -0.02452
 11 Pd    0.01461   -0.03445   -0.07616
 12 Pd   -0.01023    0.03332    0.05273
 13 Pd   -0.05168   -0.02405    0.00476
 14 Pd    0.00966   -0.03153   -0.00734
 15 Pd    0.03905    0.00783   -0.05878
 16 Pd    0.02351   -0.06881    0.00947
 17 Pd    0.05241    0.00089   -0.14654
 18 Pd    0.00822   -0.01436    0.05550
 19 Pd    0.03721    0.07218    0.09356
 20 Pd    0.02304   -0.03912    0.07911
 21 Pd   -0.00913   -0.01770    0.05257
 22 Au   -0.00516    0.01611    0.13590
 23 Pd   -0.04437   -0.04329   -0.01011
 24 Pd    0.04129    0.02825    0.01805
 25 Au    0.08202   -0.05092   -0.06893
 26 Au   -0.03236    0.00693   -0.13788
 27 Au   -0.10817   -0.00825   -0.00797
 28 Pd   -0.03637    0.02523   -0.03356
 29 Au    0.01435    0.06082   -0.05981
 30 Pd    0.01243    0.02772   -0.02477
 31 Pd   -0.00270   -0.05657    0.00998
 32 Au   -0.02770    0.02557    0.07204
 33 Pd    0.05305   -0.01216    0.00870
 34 Au    0.03403    0.02406   -0.01964
 35 Pd   -0.02599    0.00069    0.09545
 36 Pd    0.03008    0.00861    0.01145
 37 Pd   -0.02949    0.04361   -0.05691
 38 Au   -0.08875    0.02653   -0.03270

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351761    0.047367   10.161504    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103562    2.205908   10.148513    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574885    4.008911   10.876486    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792824    1.873464   10.897181    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253456    3.625696   11.611124    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465940    1.490280   11.612677    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948996    3.291910   12.532452    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174125    1.101442   12.542640    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683282    2.903078   13.340901    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885072    0.758167   13.363731    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386643    2.552834   14.158039    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584321    0.375181   14.177912    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073750    2.183978   15.006516    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287782    0.004615   14.983369    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788446    1.819664   15.819747    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584526    4.041610   15.833987    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482576    1.472859   16.635640    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297711    3.640625   16.616604    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.237940    1.139290   17.495756    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002598    3.267575   17.538765    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890591    0.720200   18.265831    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670370    2.929165   18.250508    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.506289    0.413581   19.199073    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384976    2.588461   19.026482    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883510    4.368978   10.103186    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.696089    6.566875    9.968437    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382331    6.230514   10.733838    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.018692    5.828145   11.629958    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749992    5.506095   12.519324    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.474216    5.140956   13.330776    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.183599    4.764667   14.147161    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.650686    6.616981   15.004215    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891007    4.374785   14.990218    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369935    6.238326   15.808316    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.088019    5.849773   16.615754    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.815645    5.499930   17.538981    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478586    5.098846   18.244136    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141628    4.739203   19.019324    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.978050    6.977040   19.068636    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 06:32:50  -112.980397  -2.00
iter:   2 06:33:44  -112.965662  -2.23  -2.16
iter:   3 06:34:39  -112.864841c -2.79  -2.29
iter:   4 06:35:33  -111.998044  -3.29  -2.21
iter:   5 06:36:27  -111.941212  -4.02  -2.73
iter:   6 06:37:22  -111.931144c -4.04  -2.97
iter:   7 06:38:15  -111.927718c -4.27  -3.08
iter:   8 06:39:09  -111.925535c -4.70  -3.20
iter:   9 06:40:01  -111.925071c -5.05  -3.28
iter:  10 06:40:53  -111.937752c -4.83  -3.40
iter:  11 06:41:47  -111.924290c -5.06  -3.08
iter:  12 06:42:38  -111.924228c -5.64  -3.69
iter:  13 06:43:30  -111.924138c -5.75  -3.77
iter:  14 06:44:22  -111.924033c -5.98  -3.91
iter:  15 06:45:12  -111.923959c -6.09  -4.03c
iter:  16 06:46:05  -111.923865c -6.22  -4.11c
iter:  17 06:46:57  -111.923991c -6.46  -4.21c
iter:  18 06:47:47  -111.923705c -6.51  -3.87
iter:  19 06:48:39  -111.923694c -7.05  -4.49c
iter:  20 06:49:30  -111.923714c -7.29  -4.56c
iter:  21 06:50:22  -111.923744c -7.37  -4.65c
iter:  22 06:51:14  -111.923787c -7.46c -4.74c

Converged after 22 iterations.

Dipole moment: (0.662265, -0.461634, -0.012638) |e|*Ang

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

Kinetic:       -197.757584
Potential:      +34.645584
External:        +0.000000
XC:             +54.799694
Entropy (-ST):   -2.066912
Local:           -2.578023
--------------------------
Free energy:   -112.957243
Extrapolated:  -111.923787

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42968    1.44400
  0   288     -0.41272    1.37342
  0   289     -0.37438    1.19806
  0   290     -0.36356    1.14555

  1   287     -0.39970    1.31608
  1   288     -0.38354    1.24164
  1   289     -0.36929    1.17348
  1   290     -0.32932    0.97542


Fermi level: -0.33424

No gap

Forces in eV/Ang:
  0 Pd    0.04098    0.00574   -0.03154
  1 Pd    0.04860   -0.00289    0.01424
  2 Pd   -0.01038    0.01099   -0.02410
  3 Pd   -0.01587   -0.00792    0.01749
  4 Pd   -0.02715   -0.01432   -0.00810
  5 Pd   -0.00555   -0.02910    0.01404
  6 Pd    0.00125    0.01627    0.05720
  7 Pd    0.01820    0.01834    0.05160
  8 Pd   -0.02183    0.06162    0.00202
  9 Pd   -0.00862   -0.00670   -0.03557
 10 Au   -0.02251    0.00555   -0.06269
 11 Pd   -0.01332    0.00307   -0.06584
 12 Pd    0.02348   -0.03207    0.02956
 13 Pd   -0.01988    0.00123    0.01015
 14 Pd    0.00422   -0.02938   -0.00299
 15 Pd    0.02493   -0.02368   -0.01965
 16 Pd   -0.00929   -0.01491   -0.01962
 17 Pd    0.00280    0.00165   -0.04330
 18 Pd    0.00251   -0.00258   -0.03174
 19 Pd   -0.00780    0.04428    0.01297
 20 Pd    0.02926   -0.01448    0.04242
 21 Pd    0.04915   -0.01492    0.02538
 22 Au    0.02735   -0.01746    0.02384
 23 Pd   -0.03353    0.00081   -0.00258
 24 Pd   -0.00868    0.05946    0.01156
 25 Au   -0.00884    0.01146   -0.01960
 26 Au    0.03741   -0.01936   -0.04322
 27 Au   -0.00702   -0.00533   -0.00362
 28 Pd   -0.02969   -0.02480    0.01430
 29 Au    0.02001    0.00559   -0.02235
 30 Pd   -0.04403    0.00154   -0.01613
 31 Pd    0.01921   -0.03725    0.00549
 32 Au    0.01637    0.01563    0.05568
 33 Pd    0.04374   -0.00457    0.00363
 34 Au   -0.00842    0.01401   -0.00441
 35 Pd   -0.02337   -0.02250    0.00799
 36 Pd    0.02962   -0.00144   -0.00641
 37 Pd   -0.01964    0.03032   -0.00389
 38 Au   -0.09075    0.01331    0.04840

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.364245    0.053064   10.165418    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112981    2.206027   10.156287    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573248    4.010662   10.872230    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790590    1.874208   10.900050    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245450    3.622254   11.601452    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463324    1.487655   11.606394    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946600    3.295293   12.542635    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175869    1.101827   12.552254    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681457    2.909094   13.341698    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883752    0.756517   13.358258    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383191    2.554049   14.148197    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582769    0.374544   14.167620    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076485    2.180650   15.013014    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284988    0.003717   14.984615    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788712    1.815463   15.820863    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587850    4.039657   15.831879    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481771    1.469167   16.635970    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300709    3.639499   16.607280    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.242211    1.140614   17.497499    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005123    3.272814   17.549087    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894432    0.716625   18.273213    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674577    2.926557   18.254015    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.504629    0.414875   19.212836    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379949    2.588701   19.022088    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884512    4.374778   10.107133    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.699907    6.564974    9.958148    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.385490    6.228363   10.715375    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.010690    5.825299   11.624487    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.744868    5.505025   12.519315    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.476739    5.142953   13.324057    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.178555    4.765073   14.142480    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651288    6.612292   15.006936    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.894120    4.375508   14.999887    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376229    6.238318   15.810484    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.088884    5.852345   16.615658    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814958    5.497763   17.548760    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482642    5.097052   18.242490    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136168    4.742649   19.012903    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.964892    6.980253   19.071811    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  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 06:52:31  -112.039917  -2.83
iter:   2 06:53:23  -112.047909  -3.19  -2.67
iter:   3 06:54:14  -112.041063c -3.76  -2.75
iter:   4 06:55:06  -111.940360c -4.22  -2.66
iter:   5 06:55:57  -111.936301c -4.82  -3.27
iter:   6 06:56:48  -111.934916c -4.90  -3.43
iter:   7 06:57:40  -111.934532c -5.23  -3.56
iter:   8 06:58:31  -111.934487c -5.63  -3.67
iter:   9 06:59:23  -111.934389c -5.58  -3.82
iter:  10 07:00:15  -111.934342c -6.06  -3.97
iter:  11 07:01:07  -111.934433c -6.37  -4.10c
iter:  12 07:01:58  -111.934285c -6.45  -4.03c
iter:  13 07:02:49  -111.934199c -6.54  -4.11c
iter:  14 07:03:40  -111.934175c -6.81  -4.45c
iter:  15 07:04:32  -111.934164c -7.14  -4.57c
iter:  16 07:05:23  -111.934170c -7.34  -4.64c
iter:  17 07:06:15  -111.934169c -7.59c -4.75c

Converged after 17 iterations.

Dipole moment: (0.391477, -0.856954, 0.034179) |e|*Ang

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

Kinetic:       -198.442051
Potential:      +35.169522
External:        +0.000000
XC:             +54.940480
Entropy (-ST):   -2.062351
Local:           -2.570944
--------------------------
Free energy:   -112.965344
Extrapolated:  -111.934169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43423    1.44517
  0   288     -0.41482    1.36413
  0   289     -0.37804    1.19517
  0   290     -0.36724    1.14275

  1   287     -0.40329    1.31310
  1   288     -0.38666    1.23626
  1   289     -0.37228    1.16734
  1   290     -0.33312    0.97314


Fermi level: -0.33850

No gap

Forces in eV/Ang:
  0 Pd   -0.00881    0.00365   -0.02745
  1 Pd    0.02133    0.01635    0.01032
  2 Pd   -0.01058   -0.00316   -0.01253
  3 Pd    0.00438    0.01007    0.01721
  4 Pd    0.01156   -0.01699    0.00039
  5 Pd    0.00091   -0.01251    0.01861
  6 Pd   -0.00021    0.01172    0.02733
  7 Pd    0.00842    0.01147   -0.00039
  8 Pd   -0.02407    0.03750   -0.00507
  9 Pd    0.00245   -0.00746   -0.01426
 10 Au   -0.00808   -0.01593   -0.01541
 11 Pd   -0.01508    0.02252   -0.03244
 12 Pd    0.01286   -0.01402    0.00951
 13 Pd   -0.02111    0.00219    0.00270
 14 Pd    0.00193   -0.01735   -0.00079
 15 Pd    0.02211   -0.01783   -0.00419
 16 Pd   -0.00080    0.00771   -0.04831
 17 Pd   -0.00606   -0.01270   -0.01012
 18 Pd   -0.00776   -0.01350   -0.01074
 19 Pd   -0.00489    0.00861   -0.00447
 20 Pd    0.01178    0.00114    0.01237
 21 Pd    0.02471   -0.00522    0.00568
 22 Au    0.01022   -0.00980   -0.00430
 23 Pd   -0.00210    0.00904   -0.00060
 24 Pd   -0.01576    0.03030    0.00848
 25 Au    0.00488    0.00826    0.01421
 26 Au    0.01278   -0.02460   -0.02254
 27 Au    0.03276    0.00234    0.00132
 28 Pd   -0.00689   -0.01271    0.02499
 29 Au   -0.00829    0.01772   -0.01306
 30 Pd   -0.00297   -0.00124    0.00849
 31 Pd    0.03570   -0.02698    0.00100
 32 Au   -0.01818    0.00745    0.03570
 33 Pd    0.01045   -0.00490   -0.01865
 34 Au   -0.00119    0.00164   -0.00668
 35 Pd   -0.01757   -0.00451   -0.00200
 36 Pd   -0.00060    0.00227   -0.01322
 37 Pd   -0.00786    0.00293    0.01892
 38 Au   -0.04517    0.00886    0.03729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366755    0.055542   10.163537    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118481    2.208400   10.160185    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571563    4.010915   10.869585    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790594    1.875805   10.903114    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244384    3.619182   11.598441    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462617    1.485453   11.606562    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945514    3.297860   12.549096    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177393    1.103065   12.554767    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678231    2.915484   13.341351    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883789    0.754652   13.354487    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.381160    2.552939   14.143124    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580335    0.377035   14.160066    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078921    2.178341   15.016180    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281577    0.003371   14.985253    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788921    1.812467   15.821422    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591455    4.036877   15.830734    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481473    1.468874   16.630459    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300945    3.637437   16.603284    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.242463    1.138981   17.497357    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005649    3.275191   17.551845    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896952    0.715748   18.276829    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678596    2.925059   18.255575    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.505293    0.414179   19.216491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378389    2.589841   19.020438    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882874    4.379939   10.109408    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.702321    6.565204    9.957025    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.387539    6.224498   10.706764    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.012176    5.824820   11.622975    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742793    5.503535   12.522332    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.476381    5.145574   13.319650    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176858    4.764779   14.141875    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655766    6.607421   15.008131    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.892632    4.376399   15.007595    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379405    6.237786   15.809137    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.089201    5.853705   16.615356    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.812464    5.496828   17.551738    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.483592    5.096844   18.240213    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133503    4.743914   19.013130    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.955348    6.982324   19.076833    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:07:35  -111.944449  -3.34
iter:   2 07:08:31  -111.955488  -4.19  -3.28
iter:   3 07:09:27  -111.950936c -4.52  -3.04
iter:   4 07:10:20  -111.939100c -5.07  -3.16
iter:   5 07:11:16  -111.938710c -5.46  -3.62
iter:   6 07:12:10  -111.938348c -5.43  -3.67
iter:   7 07:13:04  -111.938256c -5.82  -3.86
iter:   8 07:14:00  -111.938235c -6.03  -3.98
iter:   9 07:14:54  -111.938270c -6.24  -4.20c
iter:  10 07:15:48  -111.938228c -6.53  -4.24c
iter:  11 07:16:43  -111.938213c -6.86  -4.15c
iter:  12 07:17:38  -111.938158c -6.99  -4.43c
iter:  13 07:18:32  -111.938144c -7.17  -4.62c
iter:  14 07:19:20  -111.938126c -7.40c -4.71c

Converged after 14 iterations.

Dipole moment: (-0.030661, -1.106317, 0.063092) |e|*Ang

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

Kinetic:       -198.811411
Potential:      +35.475928
External:        +0.000000
XC:             +54.998163
Entropy (-ST):   -2.060750
Local:           -2.570430
--------------------------
Free energy:   -112.968501
Extrapolated:  -111.938126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43519    1.44430
  0   288     -0.41579    1.36323
  0   289     -0.37956    1.19685
  0   290     -0.36793    1.14035

  1   287     -0.40407    1.31130
  1   288     -0.38826    1.23828
  1   289     -0.37268    1.16357
  1   290     -0.33441    0.97369


Fermi level: -0.33967

No gap

Forces in eV/Ang:
  0 Pd   -0.00378    0.00906   -0.01030
  1 Pd    0.00689    0.00757    0.00435
  2 Pd   -0.00070   -0.00639   -0.00764
  3 Pd    0.00862    0.00590    0.01170
  4 Pd    0.01385    0.00198    0.00069
  5 Pd   -0.00452   -0.00299    0.00746
  6 Pd    0.00145    0.00005    0.01263
  7 Pd    0.00835   -0.00711   -0.01476
  8 Pd   -0.01643    0.00986    0.00933
  9 Pd    0.00117    0.00733    0.00011
 10 Au    0.00674   -0.00030   -0.00187
 11 Pd   -0.01204    0.00651   -0.01427
 12 Pd   -0.00296   -0.02061   -0.00004
 13 Pd    0.00307    0.00323   -0.00623
 14 Pd    0.00066   -0.00203   -0.00252
 15 Pd   -0.00142   -0.00502   -0.00383
 16 Pd   -0.00270    0.00211   -0.02119
 17 Pd    0.00597   -0.00777    0.00820
 18 Pd   -0.00071   -0.01353    0.00096
 19 Pd   -0.00562   -0.01699   -0.00057
 20 Pd    0.00281    0.00256   -0.00914
 21 Pd    0.00513   -0.00516   -0.00924
 22 Au   -0.00580   -0.00069   -0.02215
 23 Pd    0.00383    0.00335   -0.00911
 24 Pd   -0.00202    0.00899    0.00108
 25 Au   -0.00827    0.01003    0.01608
 26 Au    0.01652   -0.01761   -0.01233
 27 Au    0.00979    0.00975    0.00783
 28 Pd   -0.00240    0.00772    0.02116
 29 Au    0.00692    0.00088   -0.00755
 30 Pd   -0.00523    0.00391    0.00524
 31 Pd    0.00832   -0.00323    0.00367
 32 Au   -0.00247   -0.00338    0.01134
 33 Pd    0.00395   -0.00038   -0.01704
 34 Au   -0.01750    0.00311    0.01476
 35 Pd   -0.00245    0.00689    0.00128
 36 Pd   -0.00706    0.00577   -0.01429
 37 Pd   -0.00574   -0.00676    0.00605
 38 Au   -0.01507    0.00443    0.01422

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.506    19.506   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     96.034    96.034   1.3% ||
Hamiltonian:                                16.328     0.076   0.0% |
 Atomic:                                     3.160     2.082   0.0% |
  XC Correction:                             1.078     1.078   0.0% |
 Calculate atomic Hamiltonians:              7.986     7.986   0.1% |
 Communicate:                                0.287     0.287   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 4.769     4.769   0.1% |
LCAO initialization:                        66.690     0.489   0.0% |
 LCAO eigensolver:                           5.821     0.002   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.200     0.200   0.0% |
  Orbital Layouts:                           0.337     0.337   0.0% |
  Potential matrix:                          5.156     5.156   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              58.579    58.579   0.8% |
 Set positions (LCAO WFS):                   1.801     0.356   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.956     0.956   0.0% |
  ST tci:                                    0.376     0.376   0.0% |
  mktci:                                     0.109     0.109   0.0% |
PWDescriptor:                                0.522     0.522   0.0% |
Redistribute:                                0.140     0.140   0.0% |
SCF-cycle:                                7187.902   208.361   2.8% ||
 Davidson:                                6158.944  1338.442  18.0% |------|
  Apply H:                                 486.699   478.404   6.4% |--|
   HMM T:                                    8.295     8.295   0.1% |
  Subspace diag:                           997.192     0.043   0.0% |
   calc_h_matrix:                          679.387   194.211   2.6% ||
    Apply H:                               485.176   476.664   6.4% |--|
     HMM T:                                  8.512     8.512   0.1% |
   diagonalize:                             18.794    18.794   0.3% |
   rotate_psi:                             298.968   298.968   4.0% |-|
  calc. matrices:                         2194.247  1219.994  16.4% |------|
   Apply H:                                974.252   957.345  12.9% |----|
    HMM T:                                  16.907    16.907   0.2% |
  diagonalize:                             532.363   532.363   7.2% |--|
  rotate_psi:                              610.002   610.002   8.2% |--|
 Density:                                  456.928     0.008   0.0% |
  Atomic density matrices:                   1.554     1.554   0.0% |
  Mix:                                     186.323   186.323   2.5% ||
  Multipole moments:                         0.136     0.136   0.0% |
  Pseudo density:                          268.906   268.898   3.6% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              337.688     1.606   0.0% |
  Atomic:                                   65.200    41.334   0.6% |
   XC Correction:                           23.866    23.866   0.3% |
  Calculate atomic Hamiltonians:           163.504   163.504   2.2% ||
  Communicate:                               3.417     3.417   0.0% |
  Poisson:                                   1.100     1.100   0.0% |
  XC 3D grid:                              102.861   102.861   1.4% ||
 Orthonormalize:                            25.981     0.003   0.0% |
  calc_s_matrix:                             4.391     4.391   0.1% |
  inverse-cholesky:                          0.349     0.349   0.0% |
  projections:                              14.406    14.406   0.2% |
  rotate_psi_s:                              6.831     6.831   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.746    39.746   0.5% |
-------------------------------------------------------------------
Total:                                              7426.871 100.0%

Memory usage: 927.27 MiB
Date: Mon Mar 27 07:19:34 2023
