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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 02:15:40 2023
Arch:   x86_64
Pid:    67382
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: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.28 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     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 Au     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 Pd     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 Au     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 Pd     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 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     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 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     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)

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 02:17:33  -141.813991
iter:   2 02:18:12  -132.720301  -1.27  -1.20
iter:   3 02:18:54  -127.038353  -1.66  -1.26
iter:   4 02:19:35  -132.639450  -0.62  -1.30
iter:   5 02:20:15  -116.088092  -1.23  -1.47
iter:   6 02:20:57  -111.738676  -2.04  -1.74
iter:   7 02:21:38  -111.117913  -2.13  -1.83
iter:   8 02:22:21  -110.100945  -2.40  -1.88
iter:   9 02:23:01  -109.657573  -2.51  -1.98
iter:  10 02:23:45  -109.519178  -2.75  -2.08
iter:  11 02:24:33  -109.336068  -3.09  -2.18
iter:  12 02:25:12  -109.017969  -2.73  -2.26
iter:  13 02:25:54  -108.988844  -3.17  -2.50
iter:  14 02:26:38  -109.018769c -3.55  -2.62
iter:  15 02:27:22  -108.965264c -3.93  -2.63
iter:  16 02:28:06  -108.952613c -3.98  -2.79
iter:  17 02:28:49  -108.964924c -4.41  -2.99
iter:  18 02:29:33  -108.952277c -4.48  -2.92
iter:  19 02:30:16  -108.951930c -4.86  -3.16
iter:  20 02:30:56  -108.951750c -5.12  -3.31
iter:  21 02:31:38  -108.951221c -5.08  -3.42
iter:  22 02:32:21  -108.950774c -5.99  -3.54
iter:  23 02:33:03  -108.950287c -5.61  -3.57
iter:  24 02:33:50  -108.950230c -5.69  -3.69
iter:  25 02:34:49  -108.950347c -6.19  -3.74
iter:  26 02:35:35  -108.949971c -5.92  -3.78
iter:  27 02:36:48  -108.949980c -6.61  -4.10c
iter:  28 02:37:40  -108.949981c -6.98  -4.18c
iter:  29 02:38:23  -108.949950c -7.02  -4.26c
iter:  30 02:39:07  -108.950023c -7.05  -4.33c
iter:  31 02:40:24  -108.950048c -7.23  -4.52c
iter:  32 02:41:22  -108.950029c -7.74c -4.62c

Converged after 32 iterations.

Dipole moment: (-0.635482, 0.065229, 0.038018) |e|*Ang

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

Kinetic:       -182.868524
Potential:      +22.326762
External:        +0.000000
XC:             +55.335521
Entropy (-ST):   -2.103042
Local:           -2.692267
--------------------------
Free energy:   -110.001550
Extrapolated:  -108.950029

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51867    1.45261
  0   283     -0.48609    1.31411
  0   284     -0.46094    1.19673
  0   285     -0.43431    1.06609

  1   282     -0.48412    1.30520
  1   283     -0.45987    1.19159
  1   284     -0.43972    1.09296
  1   285     -0.40889    0.93916


Fermi level: -0.42107

No gap

Forces in eV/Ang:
  0 Pd    0.10251   -0.01460    0.38496
  1 Au    0.11561    0.09372   -0.23764
  2 Au    0.24921   -0.16297   -0.50967
  3 Pd    0.10562   -0.07333    0.10025
  4 Pd   -0.05654    0.21126   -0.15583
  5 Pd   -0.18481   -0.10405   -0.19607
  6 Pd   -0.03348    0.12992    0.12079
  7 Au   -0.25331    0.14167    0.03849
  8 Pd    0.06289   -0.30202    0.23626
  9 Pd    0.30075    0.13515    0.10595
 10 Pd   -0.06302    0.06928    0.21294
 11 Pd    0.04971    0.04454   -0.10767
 12 Pd    0.05122    0.08958    0.03982
 13 Pd   -0.19928    0.02486    0.27510
 14 Pd   -0.06053    0.24813   -0.27325
 15 Pd   -0.04663   -0.38468   -0.32977
 16 Pd    0.20691    0.08698   -0.00568
 17 Pd    0.26212   -0.30437   -0.01483
 18 Pd   -0.16332    0.16800    0.11472
 19 Pd   -0.09070    0.01522    0.18167
 20 Au   -0.19352    0.52405    0.49908
 21 Pd    0.05034   -0.18534   -0.01684
 22 Pd    0.29049    0.14509   -0.08460
 23 Pd   -0.07308   -0.05671   -0.42971
 24 Pd   -0.16551   -0.01405    0.04482
 25 Pd    0.14117   -0.06622   -0.13685
 26 Pd    0.05103    0.18882    0.05127
 27 Pd   -0.42145   -0.16843   -0.25548
 28 Au   -0.11024   -0.07643    0.20518
 29 Pd    0.21688   -0.03191    0.11843
 30 Pd    0.10843   -0.07646   -0.12380
 31 Pd   -0.15443    0.14031   -0.28286
 32 Pd   -0.15808   -0.13469   -0.05532
 33 Au    0.33352   -0.01471   -0.39222
 34 Pd    0.22197    0.08894    0.24292
 35 Au   -0.41461   -0.03806    0.39603
 36 Au    0.07670   -0.22502    0.75215
 37 Pd   -0.15755   -0.11353   -0.52219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289898   -0.001460   10.107510    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086041    2.207583   10.045250    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612320    4.013757   10.837272    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803129    1.824510   10.898264    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273993    3.684812   11.691881    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466335    1.455070   11.687857    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968547    3.310309   12.538768    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151733    1.113272   12.530538    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696272    2.900746   13.369541    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925226    0.746252   13.356510    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375929    2.571508   14.186433    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592370    0.370822   14.154372    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079601    2.207170   14.988346    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.259719    0.002486   15.011874    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786514    1.856656   15.776265    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582736    3.991586   15.770613    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505506    1.474172   16.622246    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305859    3.633248   16.621331    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.160731    1.115906   17.453512    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962826    3.298839   17.460207    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.875799    0.785142   18.311172    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695017    2.912415   18.259580    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.616448    0.380878   19.072029    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374923    2.558909   19.037518    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.852760    4.395018   10.073496    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678261    6.588012   10.055329    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387335    6.247148   10.893366    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032335    5.845055   11.681916    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.755704    5.487886   12.547207    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506503    5.125969   13.357757    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187906    4.755145   14.152759    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.648701    6.608665   14.956079    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853504    4.382954   14.978832    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.415583    6.226795   15.764367    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.096677    5.870791   16.647106    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.725267    5.491722   17.481642    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.492485    5.106658   18.336479    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161308    4.751438   19.028270    ( 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 02:42:26  -111.652254  -1.43
iter:   2 02:43:07  -112.264032  -2.10  -2.02
iter:   3 02:43:55  -111.973592  -2.22  -1.96
iter:   4 02:44:45  -109.782372  -2.69  -1.97
iter:   5 02:45:24  -109.372994  -3.11  -2.31
iter:   6 02:46:06  -109.277549  -3.21  -2.52
iter:   7 02:46:48  -109.252929c -3.37  -2.69
iter:   8 02:47:33  -109.243105c -3.94  -2.83
iter:   9 02:48:17  -109.240586c -4.35  -2.94
iter:  10 02:48:57  -109.233759c -4.57  -2.98
iter:  11 02:49:37  -109.233266c -4.59  -3.11
iter:  12 02:50:18  -109.234057c -4.93  -3.21
iter:  13 02:50:58  -109.232694c -5.09  -3.28
iter:  14 02:51:51  -109.232351c -5.12  -3.47
iter:  15 02:52:30  -109.231967c -5.25  -3.62
iter:  16 02:53:10  -109.231901c -5.74  -3.65
iter:  17 02:53:51  -109.231436c -5.89  -3.66
iter:  18 02:54:31  -109.231184c -6.06  -3.81
iter:  19 02:55:12  -109.231182c -6.16  -3.87
iter:  20 02:55:53  -109.231021c -6.37  -3.92
iter:  21 02:56:34  -109.231037c -6.64  -4.02c
iter:  22 02:57:15  -109.231188c -6.41  -4.07c
iter:  23 02:57:55  -109.231126c -6.66  -3.99
iter:  24 02:58:36  -109.231155c -7.24  -4.27c
iter:  25 02:59:17  -109.231112c -6.98  -4.33c
iter:  26 02:59:58  -109.231102c -6.79  -4.35c
iter:  27 03:00:38  -109.231083c -7.44c -4.54c

Converged after 27 iterations.

Dipole moment: (0.133317, 1.232543, -0.107466) |e|*Ang

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

Kinetic:       -192.924112
Potential:      +30.914937
External:        +0.000000
XC:             +56.556457
Entropy (-ST):   -2.099038
Local:           -2.728846
--------------------------
Free energy:   -110.280602
Extrapolated:  -109.231083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53313    1.44607
  0   283     -0.50018    1.30501
  0   284     -0.47856    1.20405
  0   285     -0.45102    1.06914

  1   282     -0.50475    1.32558
  1   283     -0.47268    1.17570
  1   284     -0.45271    1.07752
  1   285     -0.42951    0.96168


Fermi level: -0.43717

No gap

Forces in eV/Ang:
  0 Pd    0.11305   -0.00484    0.24529
  1 Au    0.08655    0.01548   -0.04273
  2 Au    0.02590   -0.01473   -0.18607
  3 Pd    0.00152    0.04491    0.05626
  4 Pd   -0.05452    0.00055   -0.13623
  5 Pd   -0.05716    0.02628   -0.11881
  6 Pd   -0.04883   -0.04678   -0.04045
  7 Au   -0.04079    0.02968    0.08302
  8 Pd    0.10695    0.03030   -0.15840
  9 Pd   -0.06944   -0.03339   -0.04781
 10 Pd    0.05833    0.00404   -0.02316
 11 Pd    0.14630    0.02162   -0.05689
 12 Pd   -0.00768   -0.03861   -0.02729
 13 Pd   -0.09909   -0.01825    0.04999
 14 Pd   -0.07095   -0.05359    0.11962
 15 Pd   -0.00227    0.15289    0.12958
 16 Pd   -0.01982   -0.02327   -0.05818
 17 Pd    0.03102    0.08111   -0.11995
 18 Pd    0.07999   -0.02542    0.13154
 19 Pd    0.01352   -0.00724    0.11786
 20 Au   -0.02632   -0.11797    0.15983
 21 Pd    0.00984   -0.02576   -0.08268
 22 Pd    0.04503   -0.01868   -0.13927
 23 Pd   -0.02264   -0.09592   -0.15274
 24 Pd   -0.01763    0.00762    0.10618
 25 Pd    0.04013   -0.02218    0.08074
 26 Pd   -0.07887    0.05073   -0.01817
 27 Pd   -0.13154   -0.05774   -0.12006
 28 Au    0.05843   -0.00508   -0.10845
 29 Pd   -0.03249   -0.08015   -0.12520
 30 Pd    0.09824   -0.04556   -0.04315
 31 Pd    0.01772    0.04774    0.19634
 32 Pd   -0.05197    0.03901    0.10579
 33 Au   -0.10808    0.00106    0.24359
 34 Pd    0.06341    0.04819    0.09678
 35 Au    0.15030    0.03841    0.17075
 36 Au   -0.16090    0.16959    0.05059
 37 Pd   -0.05123   -0.06571   -0.28089

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303974   -0.002265   10.141279    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.097555    2.211094   10.035979    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.620028    4.008952   10.807333    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805389    1.827837   10.906246    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267064    3.689066   11.674277    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456576    1.455802   11.671309    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962682    3.307907   12.536858    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142358    1.119247   12.540144    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708912    2.897975   13.357362    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.923804    0.745380   13.353522    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380890    2.573315   14.188195    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608939    0.374010   14.146174    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079800    2.204837   14.986231    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.245208    0.001036   15.022661    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777755    1.855876   15.783578    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581569    4.000231   15.777864    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507504    1.473422   16.615938    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314369    3.635842   16.608262    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166006    1.116535   17.469800    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962464    3.298370   17.476367    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.869152    0.782985   18.338106    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697065    2.905991   18.250440    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.627013    0.381769   19.055517    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371061    2.547566   19.012717    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847596    4.395551   10.085695    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685338    6.584335   10.061210    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379948    6.256300   10.892449    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009956    5.835560   11.664056    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759737    5.485826   12.539731    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507350    5.116799   13.346774    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200523    4.748774   14.145704    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.647522    6.616536   14.971372    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844830    4.384433   14.989001    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.410695    6.226616   15.782521    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107838    5.877690   16.662238    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.733041    5.495057   17.507693    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.476871    5.120251   18.356804    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.152723    4.742185   18.987984    ( 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 03:01:56  -110.229501  -2.07
iter:   2 03:02:36  -111.648168  -2.17  -2.21
iter:   3 03:03:27  -110.298471  -2.56  -2.10
iter:   4 03:04:10  -109.383927  -3.21  -2.24
iter:   5 03:05:06  -109.332061  -3.75  -2.76
iter:   6 03:05:59  -109.320828c -4.13  -2.92
iter:   7 03:06:40  -109.317248c -4.27  -3.04
iter:   8 03:07:21  -109.315378c -4.68  -3.20
iter:   9 03:08:01  -109.314817c -5.04  -3.29
iter:  10 03:08:44  -109.314845c -5.09  -3.40
iter:  11 03:09:25  -109.314686c -5.13  -3.51
iter:  12 03:10:06  -109.314096c -5.73  -3.58
iter:  13 03:10:47  -109.313806c -5.71  -3.73
iter:  14 03:11:30  -109.313910c -6.06  -3.89
iter:  15 03:12:13  -109.313650c -5.88  -3.95
iter:  16 03:12:55  -109.313554c -6.32  -4.12c
iter:  17 03:13:37  -109.313572c -6.72  -4.21c
iter:  18 03:14:20  -109.313523c -6.79  -4.28c
iter:  19 03:15:16  -109.313547c -6.92  -4.39c
iter:  20 03:16:11  -109.313544c -7.36  -4.56c
iter:  21 03:17:11  -109.313575c -7.46c -4.64c

Converged after 21 iterations.

Dipole moment: (-0.422917, 1.402420, -0.127270) |e|*Ang

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

Kinetic:       -194.450528
Potential:      +32.105332
External:        +0.000000
XC:             +56.764799
Entropy (-ST):   -2.086593
Local:           -2.689880
--------------------------
Free energy:   -110.356871
Extrapolated:  -109.313575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53846    1.43805
  0   283     -0.50766    1.30575
  0   284     -0.48387    1.19437
  0   285     -0.45997    1.07722

  1   282     -0.51069    1.31942
  1   283     -0.47797    1.16585
  1   284     -0.46233    1.08895
  1   285     -0.43509    0.95303


Fermi level: -0.44449

No gap

Forces in eV/Ang:
  0 Pd    0.09910    0.00634    0.11465
  1 Au    0.04431   -0.03102    0.01231
  2 Au   -0.01137    0.00592   -0.13767
  3 Pd   -0.03515    0.05120    0.00087
  4 Pd   -0.03015   -0.06400   -0.11152
  5 Pd    0.01576    0.03507   -0.07932
  6 Pd   -0.00086   -0.03266   -0.01122
  7 Au   -0.01491   -0.00254    0.06543
  8 Pd    0.02584    0.06983   -0.03496
  9 Pd   -0.04147   -0.02594    0.04386
 10 Pd    0.01697    0.04227   -0.04029
 11 Pd   -0.00965   -0.02592    0.03758
 12 Pd    0.01030   -0.06142    0.02102
 13 Pd    0.03797   -0.05208   -0.00779
 14 Pd   -0.00686   -0.05271    0.04373
 15 Pd   -0.01432    0.09556    0.05327
 16 Pd   -0.04652   -0.00326   -0.10775
 17 Pd   -0.03818    0.06469   -0.12073
 18 Pd    0.07388   -0.01633    0.06819
 19 Pd    0.06069   -0.03582    0.04590
 20 Au    0.00946   -0.04914    0.11838
 21 Pd   -0.00615   -0.01045   -0.05696
 22 Pd   -0.00612   -0.02340   -0.05489
 23 Pd   -0.01372    0.00093   -0.09908
 24 Pd    0.01725   -0.00160    0.05143
 25 Pd    0.01157    0.02827    0.05272
 26 Pd   -0.07289    0.01123   -0.03191
 27 Pd   -0.02688   -0.02749   -0.02993
 28 Au   -0.00218    0.01168    0.03376
 29 Pd   -0.00074    0.01248   -0.01584
 30 Pd   -0.02848    0.03392    0.00047
 31 Pd   -0.01250   -0.01894    0.09170
 32 Pd    0.05294    0.03716    0.06000
 33 Au   -0.04907   -0.02054    0.02145
 34 Pd    0.07010    0.03569   -0.00548
 35 Au    0.06413    0.00093    0.10734
 36 Au   -0.07512    0.06352    0.03481
 37 Pd   -0.06913   -0.04782   -0.12189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327276   -0.001707   10.178428    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.110891    2.208480   10.031387    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.624322    4.005982   10.766212    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801757    1.836723   10.910768    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258626    3.682751   11.646851    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453055    1.460597   11.649147    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959840    3.303202   12.535805    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.132980    1.122958   12.555273    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718919    2.904667   13.349870    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920212    0.742456   13.361057    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384826    2.581964   14.184896    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614368    0.371489   14.147893    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082257    2.194837   14.989436    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.243371   -0.007897   15.029077    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772446    1.849976   15.790178    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578125    4.014560   15.785304    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503179    1.473709   16.595440    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314662    3.643717   16.582869    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178271    1.116219   17.488954    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971285    3.292405   17.492615    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.865668    0.780711   18.374710    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697480    2.899374   18.237184    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.633819    0.380079   19.038884    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366336    2.542610   18.981052    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.846345    4.395308   10.099571    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691825    6.586781   10.070517    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.365584    6.264147   10.887429    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.991387    5.825131   11.648866    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759509    5.485995   12.545126    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510351    5.114929   13.341416    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.202040    4.750991   14.141460    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.642987    6.618224   14.988937    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.848279    4.389470   15.002230    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.404920    6.222927   15.788052    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.126714    5.887460   16.670302    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.741399    5.496009   17.540783    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.459289    5.133203   18.380169    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135834    4.729163   18.945338    ( 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 03:18:22  -109.848628  -2.04
iter:   2 03:19:02  -111.217980  -2.39  -2.35
iter:   3 03:19:45  -109.808026  -2.75  -2.13
iter:   4 03:20:27  -109.396118  -3.41  -2.40
iter:   5 03:21:11  -109.391979  -3.69  -2.87
iter:   6 03:21:59  -109.372875c -4.16  -2.89
iter:   7 03:22:40  -109.367101c -4.29  -3.05
iter:   8 03:23:22  -109.366649c -4.71  -3.22
iter:   9 03:24:03  -109.365548c -4.89  -3.31
iter:  10 03:24:43  -109.369642c -5.01  -3.47
iter:  11 03:25:26  -109.364814c -5.26  -3.31
iter:  12 03:26:10  -109.364714c -5.53  -3.66
iter:  13 03:26:52  -109.364604c -5.87  -3.73
iter:  14 03:27:33  -109.364410c -5.80  -3.83
iter:  15 03:28:23  -109.364310c -6.00  -4.03c
iter:  16 03:29:06  -109.364322c -6.37  -4.15c
iter:  17 03:29:48  -109.364216c -6.65  -4.16c
iter:  18 03:30:29  -109.364241c -6.84  -4.17c
iter:  19 03:31:21  -109.364253c -6.90  -4.30c
iter:  20 03:32:05  -109.364264c -7.09  -4.37c
iter:  21 03:32:52  -109.364298c -7.28  -4.48c
iter:  22 03:33:33  -109.364324c -7.41c -4.59c

Converged after 22 iterations.

Dipole moment: (-0.370037, 1.767859, -0.172399) |e|*Ang

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

Kinetic:       -195.290062
Potential:      +32.723971
External:        +0.000000
XC:             +56.908161
Entropy (-ST):   -2.068934
Local:           -2.671926
--------------------------
Free energy:   -110.398791
Extrapolated:  -109.364324

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54774    1.42894
  0   283     -0.52130    1.31529
  0   284     -0.49248    1.18035
  0   285     -0.47246    1.08202

  1   282     -0.52164    1.31682
  1   283     -0.48746    1.15594
  1   284     -0.47737    1.10637
  1   285     -0.44242    0.93214


Fermi level: -0.45602

No gap

Forces in eV/Ang:
  0 Pd    0.04789    0.00064   -0.04221
  1 Au   -0.00569   -0.03583    0.03420
  2 Au   -0.03648    0.02726   -0.02794
  3 Pd   -0.00252    0.02599   -0.00364
  4 Pd   -0.00622   -0.05181   -0.04970
  5 Pd    0.00716    0.01039    0.00990
  6 Pd   -0.00665   -0.00005    0.05533
  7 Au    0.02188   -0.00663    0.05190
  8 Pd   -0.01304    0.02938    0.01191
  9 Pd   -0.00349    0.00723    0.05078
 10 Pd   -0.02760    0.01126   -0.06368
 11 Pd   -0.04565    0.01427   -0.03658
 12 Pd    0.01420    0.00948    0.04167
 13 Pd    0.05252   -0.00176   -0.03263
 14 Pd    0.01860   -0.02987    0.00211
 15 Pd   -0.01197    0.01540    0.00409
 16 Pd   -0.00016   -0.00561   -0.07310
 17 Pd   -0.02509   -0.00388   -0.05077
 18 Pd    0.02119    0.01898    0.00238
 19 Pd    0.02480   -0.02382   -0.03006
 20 Au    0.03822   -0.00350    0.05799
 21 Pd   -0.00451   -0.00419    0.00082
 22 Pd   -0.03048   -0.02212   -0.00902
 23 Pd   -0.01264    0.04467   -0.04793
 24 Pd    0.04090    0.00581    0.00322
 25 Pd   -0.01155    0.03404    0.04827
 26 Pd   -0.00661   -0.00637   -0.00835
 27 Pd    0.00130    0.00106    0.05372
 28 Au   -0.00060   -0.00828    0.03318
 29 Pd   -0.01793    0.02378   -0.03393
 30 Pd   -0.00247    0.00910   -0.02003
 31 Pd    0.00359   -0.03605    0.06305
 32 Pd    0.03258   -0.03417    0.03212
 33 Au   -0.01535    0.01227   -0.00021
 34 Pd    0.02731    0.00969   -0.05805
 35 Au   -0.02913   -0.00200    0.06376
 36 Au    0.00376   -0.00784    0.01427
 37 Pd   -0.04415   -0.01851    0.01749

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338995   -0.001645   10.183984    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.113968    2.204099   10.033534    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.621651    4.008153   10.751703    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801180    1.841825   10.912154    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255516    3.675929   11.633733    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451999    1.462726   11.644415    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957772    3.302174   12.542314    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.132769    1.123605   12.565503    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720634    2.908908   13.348675    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919170    0.742828   13.368307    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382661    2.585090   14.176796    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611760    0.373263   14.142544    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084487    2.194081   14.994897    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.247611   -0.009793   15.027648    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772706    1.845325   15.792321    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575885    4.019757   15.787793    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502804    1.473018   16.582114    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312837    3.644716   16.570620    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183540    1.118698   17.494619    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975749    3.288394   17.493792    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.868858    0.779928   18.391793    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697281    2.896812   18.233876    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.632703    0.377251   19.032811    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363437    2.545835   18.966363    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850451    4.396046   10.103888    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692470    6.590907   10.078737    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361432    6.265956   10.885460    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.985322    5.822196   11.650540    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759844    5.484690   12.549322    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.508872    5.116377   13.334981    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.203656    4.751638   14.137291    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.642425    6.615123   15.001493    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851704    4.386193   15.009703    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.401618    6.223794   15.791033    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.134834    5.891238   16.666532    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.739941    5.496323   17.557815    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.454850    5.136011   18.388908    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126327    4.723428   18.934882    ( 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 03:34:39  -109.424591  -2.77
iter:   2 03:35:22  -109.793048  -3.31  -2.86
iter:   3 03:36:03  -109.400210  -3.59  -2.39
iter:   4 03:36:42  -109.381498  -4.50  -2.99
iter:   5 03:37:23  -109.378998c -4.66  -3.29
iter:   6 03:38:06  -109.379374c -4.93  -3.46
iter:   7 03:38:47  -109.378505c -5.20  -3.49
iter:   8 03:39:30  -109.378597c -5.47  -3.64
iter:   9 03:40:25  -109.378280c -5.52  -3.74
iter:  10 03:41:20  -109.378165c -5.88  -3.83
iter:  11 03:42:05  -109.378000c -6.14  -3.96
iter:  12 03:42:48  -109.377926c -6.37  -4.09c
iter:  13 03:43:38  -109.377844c -6.41  -4.23c
iter:  14 03:44:23  -109.377823c -6.64  -4.45c
iter:  15 03:45:06  -109.377811c -7.13  -4.52c
iter:  16 03:45:49  -109.377826c -7.34  -4.60c
iter:  17 03:46:32  -109.377817c -7.36  -4.64c
iter:  18 03:47:20  -109.377847c -7.60c -4.58c

Converged after 18 iterations.

Dipole moment: (-0.103613, 1.911636, -0.190405) |e|*Ang

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

Kinetic:       -195.097149
Potential:      +32.517449
External:        +0.000000
XC:             +56.902561
Entropy (-ST):   -2.063125
Local:           -2.669146
--------------------------
Free energy:   -110.409410
Extrapolated:  -109.377847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55047    1.42485
  0   283     -0.52594    1.31937
  0   284     -0.49577    1.17820
  0   285     -0.47566    1.07941

  1   282     -0.52601    1.31969
  1   283     -0.49089    1.15447
  1   284     -0.48127    1.10720
  1   285     -0.44527    0.92774


Fermi level: -0.45975

No gap

Forces in eV/Ang:
  0 Pd    0.00748   -0.00110   -0.02894
  1 Au   -0.00041   -0.00754    0.03771
  2 Au   -0.00976    0.01443    0.00548
  3 Pd   -0.00003    0.00745    0.00696
  4 Pd   -0.00173   -0.02362   -0.03087
  5 Pd    0.01634   -0.00463    0.00317
  6 Pd    0.00036    0.00194    0.02275
  7 Au    0.01555   -0.01467    0.00263
  8 Pd   -0.02287    0.01173    0.01205
  9 Pd   -0.00250    0.01272    0.03402
 10 Pd   -0.02024    0.01519   -0.04018
 11 Pd   -0.02903    0.00111   -0.01503
 12 Pd    0.00030    0.00260    0.03290
 13 Pd    0.02968    0.00786   -0.01630
 14 Pd    0.02280   -0.02070    0.00482
 15 Pd   -0.00161   -0.00819   -0.00087
 16 Pd    0.01159   -0.00680   -0.03709
 17 Pd   -0.01302   -0.00124   -0.02622
 18 Pd    0.00780    0.01009   -0.00788
 19 Pd   -0.00343   -0.00486   -0.01818
 20 Au    0.00682    0.00817    0.02435
 21 Pd    0.00269   -0.00022    0.00144
 22 Pd    0.00191   -0.00658   -0.00929
 23 Pd   -0.01779    0.01434   -0.03463
 24 Pd    0.00576   -0.00071    0.00205
 25 Pd   -0.00056    0.03014    0.03638
 26 Pd    0.00905   -0.00718   -0.01391
 27 Pd    0.02401    0.01192    0.02145
 28 Au   -0.00528   -0.00678    0.03700
 29 Pd    0.00484    0.01778   -0.01039
 30 Pd   -0.02374    0.01810   -0.00683
 31 Pd   -0.00447   -0.02131    0.04289
 32 Pd    0.02316   -0.01790    0.01854
 33 Au    0.01174   -0.00299   -0.03751
 34 Pd   -0.00950   -0.00859   -0.03762
 35 Au   -0.03607    0.00497    0.03993
 36 Au   -0.00364   -0.01844   -0.00390
 37 Pd    0.00560   -0.00842    0.00903

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346577   -0.001847   10.185735    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.116597    2.201497   10.039699    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.619821    4.010857   10.743378    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800913    1.845623   10.914692    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253148    3.669573   11.621261    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453453    1.463082   11.640856    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956454    3.301536   12.547914    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.134203    1.121975   12.571001    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719051    2.912683   13.348434    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917735    0.744701   13.376371    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379309    2.589201   14.167127    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607896    0.374186   14.137623    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085357    2.193441   15.002132    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.252681   -0.009712   15.025517    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775550    1.839649   15.795219    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574639    4.022125   15.789950    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504378    1.471482   16.569832    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310613    3.645838   16.559612    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187919    1.121068   17.497618    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977151    3.285891   17.493339    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.870447    0.780103   18.405473    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697835    2.895170   18.231472    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.633712    0.375045   19.026857    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358951    2.547994   18.952124    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.852392    4.396231   10.107521    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693455    6.597165   10.088784    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360070    6.266437   10.882074    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.984670    5.821955   11.652455    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759592    5.483007   12.556199    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509172    5.118865   13.329592    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201426    4.754447   14.133985    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.641327    6.611227   15.015595    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.856207    4.382649   15.017033    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.401332    6.223399   15.788279    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.137720    5.892117   16.660598    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.735071    5.497689   17.573955    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.450243    5.136110   18.393467    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122607    4.718675   18.927394    ( 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 03:48:31  -109.428054  -2.87
iter:   2 03:49:14  -109.921161  -3.28  -2.91
iter:   3 03:50:06  -109.397710  -3.58  -2.34
iter:   4 03:50:55  -109.387721  -4.54  -3.09
iter:   5 03:51:49  -109.386184c -4.93  -3.34
iter:   6 03:52:41  -109.385574c -5.13  -3.44
iter:   7 03:53:24  -109.385398c -5.24  -3.58
iter:   8 03:54:08  -109.385416c -5.50  -3.74
iter:   9 03:54:49  -109.385104c -5.68  -3.86
iter:  10 03:55:32  -109.384981c -5.90  -4.04c
iter:  11 03:56:14  -109.385238c -6.33  -4.15c
iter:  12 03:57:04  -109.384912c -6.42  -3.96
iter:  13 03:58:07  -109.384877c -6.62  -4.33c
iter:  14 03:59:08  -109.384860c -6.81  -4.52c
iter:  15 04:00:09  -109.384859c -7.23  -4.57c
iter:  16 04:01:11  -109.384873c -7.46c -4.65c

Converged after 16 iterations.

Dipole moment: (0.162615, 1.954728, -0.197274) |e|*Ang

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

Kinetic:       -194.814400
Potential:      +32.263346
External:        +0.000000
XC:             +56.862381
Entropy (-ST):   -2.059419
Local:           -2.666490
--------------------------
Free energy:   -110.414582
Extrapolated:  -109.384873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55196    1.42259
  0   283     -0.52802    1.31958
  0   284     -0.49796    1.17891
  0   285     -0.47653    1.07356

  1   282     -0.52931    1.32532
  1   283     -0.49289    1.15428
  1   284     -0.48263    1.10385
  1   285     -0.44673    0.92483


Fermi level: -0.46179

No gap

Forces in eV/Ang:
  0 Pd   -0.01453   -0.00327   -0.02105
  1 Au   -0.00066    0.01141    0.01965
  2 Au    0.00131    0.00248    0.03046
  3 Pd    0.01460   -0.00314    0.01668
  4 Pd    0.00922    0.01190   -0.00244
  5 Pd    0.00605   -0.00485    0.00274
  6 Pd   -0.00633    0.01074    0.01604
  7 Au    0.00419   -0.00091   -0.00847
  8 Pd   -0.01042   -0.00762    0.00995
  9 Pd   -0.00115    0.00247    0.02059
 10 Pd   -0.00283    0.00104   -0.02057
 11 Pd    0.00257    0.00539   -0.01699
 12 Pd   -0.00457    0.00259   -0.00478
 13 Pd    0.00040    0.00652   -0.00327
 14 Pd    0.00773   -0.00287    0.00608
 15 Pd    0.00318   -0.01959   -0.00919
 16 Pd    0.01518   -0.00301   -0.01112
 17 Pd   -0.00670   -0.00368    0.00579
 18 Pd   -0.01366   -0.00286   -0.00696
 19 Pd   -0.00695    0.00082   -0.00639
 20 Au   -0.00521    0.00909   -0.00148
 21 Pd   -0.00873   -0.00105   -0.00176
 22 Pd    0.00823   -0.00631   -0.01298
 23 Pd   -0.00428   -0.00121   -0.01266
 24 Pd   -0.00521    0.00448    0.00794
 25 Pd    0.00202    0.00344    0.02336
 26 Pd    0.02009   -0.00264   -0.00442
 27 Pd    0.01887    0.00567    0.00551
 28 Au    0.00248   -0.00189    0.02416
 29 Pd   -0.00141    0.00566   -0.00263
 30 Pd    0.00370    0.00205   -0.01768
 31 Pd   -0.00134   -0.00659    0.00899
 32 Pd   -0.00511   -0.00648    0.00386
 33 Au    0.00828   -0.00308   -0.02280
 34 Pd   -0.01505   -0.01331   -0.02301
 35 Au   -0.03391    0.00670    0.01835
 36 Au    0.00947   -0.00726   -0.01845
 37 Pd    0.01417    0.00080   -0.00025

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.720    20.720   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    108.035   108.035   1.7% ||
Hamiltonian:                                12.855     0.097   0.0% |
 Atomic:                                     1.510     0.468   0.0% |
  XC Correction:                             1.042     1.042   0.0% |
 Calculate atomic Hamiltonians:              6.695     6.695   0.1% |
 Communicate:                                0.170     0.170   0.0% |
 Initialize Hamiltonian:                     0.013     0.013   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 4.317     4.317   0.1% |
LCAO initialization:                        59.538     0.386   0.0% |
 LCAO eigensolver:                           4.672     0.002   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.255     0.255   0.0% |
  Potential matrix:                          4.311     4.311   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                              53.363    53.363   0.8% |
 Set positions (LCAO WFS):                   1.117     0.228   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.597     0.597   0.0% |
  ST tci:                                    0.224     0.224   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.690     0.690   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                                6113.357   491.871   7.7% |--|
 Davidson:                                4774.209   896.653  14.1% |-----|
  Apply H:                                 538.631   527.292   8.3% |--|
   HMM T:                                   11.339    11.339   0.2% |
  Subspace diag:                           846.456     0.045   0.0% |
   calc_h_matrix:                          640.769   118.015   1.9% ||
    Apply H:                               522.754   511.478   8.1% |--|
     HMM T:                                 11.276    11.276   0.2% |
   diagonalize:                             19.661    19.661   0.3% |
   rotate_psi:                             185.982   185.982   2.9% ||
  calc. matrices:                         1758.620   703.350  11.1% |---|
   Apply H:                               1055.269  1032.904  16.3% |------|
    HMM T:                                  22.365    22.365   0.4% |
  diagonalize:                             411.644   411.644   6.5% |--|
  rotate_psi:                              322.204   322.204   5.1% |-|
 Density:                                  516.453     0.008   0.0% |
  Atomic density matrices:                   5.144     5.144   0.1% |
  Mix:                                     201.185   201.185   3.2% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          310.001   309.993   4.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              314.723     1.923   0.0% |
  Atomic:                                   69.215    46.606   0.7% |
   XC Correction:                           22.609    22.609   0.4% |
  Calculate atomic Hamiltonians:           148.279   148.279   2.3% ||
  Communicate:                               4.719     4.719   0.1% |
  Poisson:                                   1.090     1.090   0.0% |
  XC 3D grid:                               89.498    89.498   1.4% ||
 Orthonormalize:                            16.102     0.004   0.0% |
  calc_s_matrix:                             2.501     2.501   0.0% |
  inverse-cholesky:                          0.271     0.271   0.0% |
  projections:                               9.324     9.324   0.1% |
  rotate_psi_s:                              4.002     4.002   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      37.200    37.200   0.6% |
-------------------------------------------------------------------
Total:                                              6352.444 100.0%

Memory usage: 916.35 MiB
Date: Mon Mar 27 04:01:32 2023
