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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 20:44:50 2023
Arch:   x86_64
Pid:    65723
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -7870601.771367

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: 174.52 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 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: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:46:30  -142.876594
iter:   2 20:47:02  -134.060890  -1.29  -1.20
iter:   3 20:47:48  -144.218306  -1.43  -1.26
iter:   4 20:48:19  -127.655589  -1.39  -1.22
iter:   5 20:48:58  -119.880447  -0.67  -1.33
iter:   6 20:49:32  -114.970622  -1.64  -1.66
iter:   7 20:50:12  -111.856887  -2.04  -1.78
iter:   8 20:50:50  -110.978117  -1.83  -1.84
iter:   9 20:51:27  -110.811198  -2.46  -1.98
iter:  10 20:52:00  -110.069209  -2.74  -2.02
iter:  11 20:52:38  -110.111255  -3.09  -2.15
iter:  12 20:53:34  -109.870461c -3.06  -2.19
iter:  13 20:54:29  -109.695568  -3.03  -2.27
iter:  14 20:55:14  -109.760578c -3.17  -2.43
iter:  15 20:55:57  -109.581110c -3.42  -2.46
iter:  16 20:56:35  -109.556812c -4.05  -2.74
iter:  17 20:57:16  -109.558017c -3.91  -2.89
iter:  18 20:57:58  -109.547221c -4.51  -2.99
iter:  19 20:58:43  -109.545867c -4.52  -3.08
iter:  20 20:59:28  -109.543564c -4.73  -3.21
iter:  21 21:00:15  -109.543704c -5.03  -3.24
iter:  22 21:01:00  -109.541987c -5.26  -3.37
iter:  23 21:01:44  -109.542347c -5.67  -3.57
iter:  24 21:02:25  -109.542094c -5.71  -3.64
iter:  25 21:03:15  -109.542176c -6.38  -3.76
iter:  26 21:04:04  -109.541906c -6.07  -3.77
iter:  27 21:04:51  -109.542415c -6.25  -3.86
iter:  28 21:05:34  -109.541873c -6.01  -3.89
iter:  29 21:06:19  -109.541905c -6.78  -4.24c
iter:  30 21:06:53  -109.541816c -7.03  -4.36c
iter:  31 21:07:47  -109.541773c -6.82  -4.46c
iter:  32 21:08:28  -109.541781c -7.47c -4.61c

Converged after 32 iterations.

Dipole moment: (1.112859, -0.185839, 0.070952) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -183.846930
Potential:      +18.483257
External:        +0.000000
XC:             +59.825807
Entropy (-ST):   -2.187885
Local:           -2.909973
--------------------------
Free energy:   -110.635724
Extrapolated:  -109.541781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.57726    1.48046
  0   285     -0.54468    1.34582
  0   286     -0.50713    1.17126
  0   287     -0.49105    1.09228

  1   284     -0.54455    1.34526
  1   285     -0.53114    1.28490
  1   286     -0.50045    1.13862
  1   287     -0.48166    1.04554


Fermi level: -0.47254

No gap

Forces in eV/Ang:
  0 Au    0.03922    0.15807    0.12166
  1 Pd    0.05503    0.01037    0.34924
  2 Au    0.34440   -0.08454   -0.36151
  3 Pd   -0.06583   -0.15665    0.12467
  4 Pd    0.12385    0.01560   -0.27845
  5 Pd   -0.07910   -0.06155   -0.43920
  6 Pd   -0.13550   -0.07298    0.13505
  7 Pd    0.17547    0.15903   -0.13598
  8 Pd   -0.25614    0.05959    0.13537
  9 Pd   -0.12701    0.04254    0.03030
 10 Au    0.08839    0.41530    0.01044
 11 Au   -0.36071   -0.16364   -0.06699
 12 Pd    0.28729    0.07722   -0.03885
 13 Au    0.30895   -0.26306    0.16638
 14 Pd   -0.17586    0.10112    0.12055
 15 Pd   -0.12323    0.13227    0.03026
 16 Pd   -0.09915   -0.01923    0.28742
 17 Pd    0.20997    0.16962    0.08251
 18 Pd    0.20356   -0.02500    0.31449
 19 Pd    0.05983    0.01515    0.16515
 20 Pd    0.00998   -0.05649   -0.12784
 21 Pd   -0.18054   -0.04519   -0.15625
 22 Pd   -0.02700   -0.09868   -0.25876
 23 Au   -0.02289    0.01029    0.04782
 24 Au   -0.21150   -0.23046   -0.27217
 25 Pd    0.19283    0.18001    0.07927
 26 Pd   -0.06939    0.07429   -0.07905
 27 Pd   -0.25098   -0.22604   -0.27532
 28 Pd    0.05587    0.10661    0.26147
 29 Pd   -0.05941    0.09903    0.14035
 30 Pd    0.07520   -0.16066    0.02473
 31 Pd    0.12230    0.00081    0.04563
 32 Pd    0.04989   -0.13987    0.02469
 33 Pd   -0.08549   -0.03235    0.17064
 34 Pd    0.07967   -0.02180    0.39432
 35 Pd    0.05970   -0.05722   -0.05450
 36 Pd   -0.03594    0.16197   -0.16389
 37 Pd   -0.17403   -0.07303   -0.55828

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.283571    0.015807   10.081180    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079985    2.199249   10.103938    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.621840    4.021601   10.852088    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785984    1.816178   10.900706    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292034    3.665246   11.679619    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476907    1.459320   11.663544    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958347    3.290020   12.540194    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.194612    1.115009   12.513091    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.664370    2.936908   13.359452    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882450    0.736992   13.348945    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391071    2.606110   14.166184    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.551329    0.350005   14.158441    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.103211    2.205934   14.980480    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.310544   -0.026306   15.001004    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774981    1.841955   15.815646    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575077    4.043283   15.806616    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474902    1.463552   16.651558    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300646    3.680649   16.631066    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197421    1.096606   17.473490    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977881    3.298833   17.458556    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896149    0.727088   18.248482    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671930    2.926430   18.245641    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584700    0.356500   19.054615    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.379943    2.565610   19.085273    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.848164    4.373378   10.041797    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683429    6.612637   10.076941    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375293    6.235696   10.880334    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049383    5.839294   11.679933    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772318    5.506191   12.552837    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478875    5.139064   13.359950    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.184585    4.746726   14.167613    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.676376    6.594717   14.988928    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874303    4.382437   14.986834    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373684    6.225032   15.820654    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082448    5.859719   16.662248    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772701    5.489808   17.436591    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481222    5.145358   18.244878    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159662    4.755490   19.024664    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:09:42  -118.319485  -1.50
iter:   2 21:10:27  -161.479447  -1.06  -1.75
iter:   3 21:11:13  -114.498920  -1.68  -1.37
iter:   4 21:11:53  -110.297692  -2.14  -1.96
iter:   5 21:12:38  -109.928452  -2.83  -2.34
iter:   6 21:13:13  -109.968708  -3.00  -2.50
iter:   7 21:13:59  -109.909243c -3.51  -2.42
iter:   8 21:14:35  -109.752269c -3.42  -2.52
iter:   9 21:15:13  -109.737685c -3.88  -2.84
iter:  10 21:15:50  -109.737341c -4.53  -3.01
iter:  11 21:16:25  -109.733935c -4.85  -3.06
iter:  12 21:17:04  -109.734014c -4.75  -3.14
iter:  13 21:17:38  -109.735192c -4.76  -3.26
iter:  14 21:18:22  -109.732733c -5.13  -3.24
iter:  15 21:19:09  -109.732447c -5.53  -3.50
iter:  16 21:19:51  -109.731732c -5.15  -3.57
iter:  17 21:20:38  -109.731611c -5.50  -3.81
iter:  18 21:21:20  -109.731379c -6.03  -3.84
iter:  19 21:22:07  -109.731634c -6.06  -3.95
iter:  20 21:22:54  -109.731124c -6.31  -3.90
iter:  21 21:23:36  -109.731228c -6.81  -4.15c
iter:  22 21:24:23  -109.731149c -6.76  -4.25c
iter:  23 21:25:05  -109.731196c -6.87  -4.39c
iter:  24 21:25:51  -109.731232c -7.08  -4.49c
iter:  25 21:26:38  -109.731277c -7.27  -4.63c
iter:  26 21:27:21  -109.731299c -7.45c -4.82c

Converged after 26 iterations.

Dipole moment: (-0.306085, 0.290806, 0.018146) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.834264
Potential:      +22.863379
External:        +0.000000
XC:             +60.240622
Entropy (-ST):   -2.185644
Local:           -2.908214
--------------------------
Free energy:   -110.824121
Extrapolated:  -109.731299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58445    1.47690
  0   285     -0.55095    1.33767
  0   286     -0.51152    1.15313
  0   287     -0.49899    1.09143

  1   284     -0.55626    1.36098
  1   285     -0.53940    1.28558
  1   286     -0.50503    1.12128
  1   287     -0.49031    1.04825


Fermi level: -0.48065

No gap

Forces in eV/Ang:
  0 Au    0.09800    0.04950    0.05854
  1 Pd    0.04135    0.00067    0.13666
  2 Au    0.01705   -0.01894   -0.16160
  3 Pd    0.02631    0.02426    0.08438
  4 Pd   -0.01985    0.01595   -0.17726
  5 Pd   -0.05165    0.00580   -0.09272
  6 Pd    0.01600    0.10055    0.02529
  7 Pd   -0.11761    0.00043    0.12490
  8 Pd    0.00314    0.01152   -0.03425
  9 Pd   -0.07292    0.00774    0.05736
 10 Au   -0.06751   -0.17504    0.02020
 11 Au    0.16606    0.09903    0.04380
 12 Pd    0.00086   -0.04855    0.07874
 13 Au   -0.13411    0.11898    0.03103
 14 Pd    0.00094    0.00485    0.04874
 15 Pd   -0.00743   -0.01602    0.02043
 16 Pd    0.07239   -0.01925   -0.10766
 17 Pd    0.06763   -0.06142   -0.04281
 18 Pd    0.07748    0.02718    0.16978
 19 Pd    0.04243   -0.00682    0.13702
 20 Pd   -0.01800   -0.01012   -0.01289
 21 Pd   -0.06804    0.00258   -0.03394
 22 Pd   -0.03694   -0.00045   -0.07435
 23 Au   -0.07771    0.02406    0.02767
 24 Au    0.03473   -0.04527   -0.03315
 25 Pd    0.03018   -0.07283    0.06886
 26 Pd   -0.05342    0.01478   -0.07829
 27 Pd   -0.08101   -0.03560   -0.09085
 28 Pd    0.02814   -0.07153   -0.11591
 29 Pd   -0.07368   -0.02133   -0.03839
 30 Pd    0.08922    0.09846    0.02885
 31 Pd    0.06600    0.03671    0.06663
 32 Pd   -0.01410   -0.03536    0.09317
 33 Pd    0.04850   -0.01986   -0.02487
 34 Pd    0.17067    0.07731    0.10912
 35 Pd    0.02158   -0.02716   -0.00109
 36 Pd   -0.09126    0.02251   -0.04720
 37 Pd   -0.13354   -0.05517   -0.24461

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.295286    0.024700   10.090293    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085756    2.199547   10.126615    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.631144    4.017680   10.826381    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787486    1.815498   10.912749    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292497    3.667351   11.653963    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469475    1.458639   11.643806    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957206    3.299603   12.545906    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185342    1.118480   12.524019    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.659205    2.939469   13.358567    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871628    0.738766   13.355960    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.385485    2.595633   14.168650    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.561985    0.357468   14.161858    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.109490    2.202211   14.988379    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.302317   -0.018771   15.008027    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771300    1.844669   15.823647    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571600    4.044353   15.809533    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480797    1.461003   16.645802    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312667    3.677487   16.628094    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210397    1.099083   17.499093    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983876    3.298403   17.477310    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894367    0.724749   18.244300    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660496    2.925744   18.238513    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580021    0.354326   19.040798    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.370830    2.568500   19.089372    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.847464    4.363396   10.032262    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690928    6.608432   10.086286    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367874    6.238935   10.869948    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034995    5.830479   11.663928    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776641    5.500551   12.545607    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.469424    5.138830   13.358713    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196101    4.754190   14.171346    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.686330    6.598806   14.997301    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873813    4.375504   14.997701    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.377224    6.222133   15.821568    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103095    5.867825   16.682839    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776380    5.485564   17.435296    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470325    5.151341   18.236114    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141103    4.747799   18.985513    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:28:25  -111.327738  -2.15
iter:   2 21:29:06  -126.947603  -1.72  -2.11
iter:   3 21:29:46  -110.851152  -2.23  -1.64
iter:   4 21:30:30  -109.822583  -2.77  -2.28
iter:   5 21:31:09  -109.800954  -3.65  -2.89
iter:   6 21:31:53  -109.801423c -4.09  -3.00
iter:   7 21:32:32  -109.793981c -4.49  -3.00
iter:   8 21:33:16  -109.792788c -4.54  -3.18
iter:   9 21:33:55  -109.788046c -4.88  -3.22
iter:  10 21:34:40  -109.787845c -5.18  -3.50
iter:  11 21:35:19  -109.788066c -5.30  -3.53
iter:  12 21:36:03  -109.787596c -5.66  -3.69
iter:  13 21:36:46  -109.787425c -5.66  -3.65
iter:  14 21:37:24  -109.787205c -6.09  -3.97
iter:  15 21:38:08  -109.787298c -6.01  -3.99
iter:  16 21:38:45  -109.787094c -6.35  -4.03c
iter:  17 21:39:27  -109.786987c -6.67  -4.26c
iter:  18 21:40:02  -109.787073c -7.14  -4.39c
iter:  19 21:40:42  -109.787006c -7.06  -4.39c
iter:  20 21:41:16  -109.787050c -7.33  -4.53c
iter:  21 21:41:54  -109.787062c -7.56c -4.65c

Converged after 21 iterations.

Dipole moment: (-1.536439, -0.384770, 0.097376) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.131289
Potential:      +23.038447
External:        +0.000000
XC:             +60.299597
Entropy (-ST):   -2.176326
Local:           -2.905654
--------------------------
Free energy:   -110.875225
Extrapolated:  -109.787062

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.58918    1.47200
  0   285     -0.55563    1.33180
  0   286     -0.51671    1.14915
  0   287     -0.50396    1.08629

  1   284     -0.56420    1.36939
  1   285     -0.54404    1.27928
  1   286     -0.50860    1.10928
  1   287     -0.49508    1.04211


Fermi level: -0.48666

No gap

Forces in eV/Ang:
  0 Au    0.10158    0.00338    0.03143
  1 Pd    0.04937   -0.01996    0.06600
  2 Au   -0.03148   -0.02363   -0.08790
  3 Pd    0.01041    0.04504    0.05092
  4 Pd   -0.07111   -0.00142   -0.02031
  5 Pd   -0.02232    0.01907   -0.00996
  6 Pd    0.00176    0.07509    0.03503
  7 Pd   -0.09763   -0.02207    0.12487
  8 Pd    0.04499    0.00211   -0.04395
  9 Pd    0.01324    0.00046    0.05756
 10 Au    0.00693    0.03300   -0.07051
 11 Au    0.00107    0.01090   -0.05285
 12 Pd   -0.06945   -0.02035    0.07200
 13 Au    0.04801   -0.00272    0.02279
 14 Pd    0.06404   -0.03306   -0.01577
 15 Pd    0.05424   -0.04841   -0.03018
 16 Pd    0.06014    0.02567   -0.02118
 17 Pd   -0.00352   -0.08316   -0.12750
 18 Pd    0.00708    0.03409    0.09218
 19 Pd    0.00985   -0.00978    0.08455
 20 Pd    0.00829    0.00041    0.05158
 21 Pd    0.02232   -0.01000    0.01986
 22 Pd   -0.03153    0.03650   -0.02947
 23 Au   -0.11150    0.00746   -0.01751
 24 Au    0.05782    0.01397   -0.00165
 25 Pd   -0.03262   -0.05908    0.04283
 26 Pd   -0.01836    0.01589    0.01389
 27 Pd   -0.01132    0.01440   -0.03138
 28 Pd   -0.05555   -0.02891   -0.04881
 29 Pd    0.04833   -0.03803   -0.06661
 30 Pd   -0.03274    0.01640   -0.00482
 31 Pd   -0.05873   -0.01472   -0.00707
 32 Pd   -0.01122    0.06298    0.02830
 33 Pd    0.08456   -0.03922   -0.08308
 34 Pd    0.13033    0.08427   -0.00578
 35 Pd    0.00889    0.00015    0.02853
 36 Pd   -0.06789   -0.03107   -0.01505
 37 Pd   -0.10618   -0.01835   -0.04428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.315484    0.030987   10.100248    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095964    2.197001   10.150140    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.634591    4.011666   10.798222    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789011    1.819926   10.926861    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283997    3.668314   11.636100    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462018    1.460373   11.628637    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955570    3.313968   12.554869    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168985    1.118623   12.545368    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.660498    2.941577   13.353333    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.867049    0.740098   13.367664    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.384652    2.599328   14.160073    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.563677    0.360950   14.155443    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.105617    2.198345   15.001843    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.308140   -0.018139   15.016215    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776759    1.842342   15.826459    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576305    4.039401   15.807007    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491050    1.463183   16.642921    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319998    3.666017   16.609657    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219604    1.104789   17.527336    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988712    3.296979   17.499735    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894772    0.723131   18.248251    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656366    2.923571   18.236339    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573107    0.357416   19.027514    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.350652    2.571029   19.089358    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.853129    4.358300   10.024784    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691856    6.599934   10.097529    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.361071    6.243439   10.866141    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024051    5.826046   11.649166    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.771494    5.494862   12.537901    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471073    5.134377   13.350191    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197775    4.758471   14.172701    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684086    6.598713   15.000769    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872502    4.379614   15.007101    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389899    6.214943   15.812070    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.131985    5.883272   16.695773    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779973    5.482990   17.438129    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.455262    5.151457   18.228200    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115658    4.740832   18.955080    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:42:41  -110.248834  -2.19
iter:   2 21:43:22  -115.441606  -2.29  -2.39
iter:   3 21:43:58  -109.963522  -2.66  -1.87
iter:   4 21:44:38  -109.836652  -3.38  -2.66
iter:   5 21:45:14  -109.834138c -4.09  -3.04
iter:   6 21:45:55  -109.829842c -4.46  -3.07
iter:   7 21:46:31  -109.827101c -4.44  -3.19
iter:   8 21:47:11  -109.827296c -4.81  -3.41
iter:   9 21:47:48  -109.829389c -5.06  -3.53
iter:  10 21:48:29  -109.825937c -5.21  -3.31
iter:  11 21:49:04  -109.825567c -5.40  -3.72
iter:  12 21:50:02  -109.825454c -5.73  -3.82
iter:  13 21:51:05  -109.825309c -6.02  -3.91
iter:  14 21:51:56  -109.825235c -6.16  -4.06c
iter:  15 21:52:41  -109.825323c -6.35  -4.19c
iter:  16 21:53:22  -109.825178c -6.68  -4.19c
iter:  17 21:54:00  -109.825286c -6.86  -4.10c
iter:  18 21:54:42  -109.825322c -6.93  -4.33c
iter:  19 21:55:24  -109.825338c -7.20  -4.44c
iter:  20 21:56:07  -109.825332c -7.36  -4.53c
iter:  21 21:56:56  -109.825318c -7.48c -4.64c

Converged after 21 iterations.

Dipole moment: (-1.632272, -0.602650, 0.120936) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.423673
Potential:      +23.263334
External:        +0.000000
XC:             +60.303543
Entropy (-ST):   -2.164623
Local:           -2.886210
--------------------------
Free energy:   -110.907629
Extrapolated:  -109.825318

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.59813    1.47763
  0   285     -0.56446    1.33777
  0   286     -0.52319    1.14420
  0   287     -0.51119    1.08504

  1   284     -0.57171    1.36947
  1   285     -0.54927    1.26887
  1   286     -0.51523    1.10502
  1   287     -0.49923    1.02544


Fermi level: -0.49414

No gap

Forces in eV/Ang:
  0 Au    0.05303   -0.00958    0.00312
  1 Pd    0.04070   -0.01185    0.03981
  2 Au   -0.03444   -0.00539   -0.03576
  3 Pd   -0.02684    0.01757    0.01434
  4 Pd   -0.03962   -0.01637    0.02071
  5 Pd    0.02218   -0.00286    0.01832
  6 Pd   -0.02927   -0.00932    0.04248
  7 Pd   -0.00111   -0.00661    0.04136
  8 Pd    0.02584    0.02276   -0.00617
  9 Pd   -0.00779    0.01323    0.02605
 10 Au   -0.00438    0.01130   -0.07122
 11 Au    0.02068   -0.00093   -0.04714
 12 Pd   -0.00068    0.01957    0.04820
 13 Au   -0.00289   -0.01199    0.00079
 14 Pd    0.03473   -0.02377   -0.02274
 15 Pd    0.02735   -0.02006   -0.05179
 16 Pd    0.03118   -0.00127   -0.04697
 17 Pd   -0.01029   -0.01323   -0.04404
 18 Pd   -0.01578    0.04513    0.04423
 19 Pd   -0.00577   -0.00034    0.00539
 20 Pd    0.02990   -0.00591    0.03278
 21 Pd    0.02186   -0.00275    0.02918
 22 Pd   -0.03135   -0.00357   -0.00354
 23 Au   -0.06725    0.01369   -0.02248
 24 Au    0.02996    0.01989    0.01037
 25 Pd   -0.02254    0.00262    0.03490
 26 Pd   -0.00781   -0.00588    0.01593
 27 Pd    0.01268    0.02985    0.01500
 28 Pd   -0.02758   -0.00647    0.00194
 29 Pd    0.01335    0.00798   -0.07309
 30 Pd   -0.01328    0.02148   -0.03517
 31 Pd   -0.00568   -0.04592   -0.00272
 32 Pd    0.00957   -0.01031    0.01001
 33 Pd    0.04286   -0.01399   -0.04095
 34 Pd    0.00034    0.01616   -0.02721
 35 Pd    0.01837    0.00200    0.04237
 36 Pd   -0.00815   -0.02950   -0.02600
 37 Pd   -0.07337    0.01418    0.03753

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.329788    0.033023   10.104877    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105203    2.194820   10.165992    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.632963    4.008630   10.781305    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785700    1.822950   10.934559    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.276812    3.666638   11.629716    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461923    1.460112   11.623223    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950560    3.317510   12.564242    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163801    1.118699   12.557760    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.662944    2.945858   13.351403    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.862690    0.742680   13.375352    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383054    2.600862   14.148515    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.568049    0.362575   14.147772    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.106386    2.199724   15.013056    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.308326   -0.018944   15.019839    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781865    1.839164   15.825595    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580353    4.035919   15.799713    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498634    1.463014   16.635271    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322846    3.661324   16.598848    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222267    1.112847   17.545341    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990213    3.296559   17.509373    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898784    0.721383   18.252753    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656059    2.922457   18.238331    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566203    0.357021   19.020912    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.334846    2.574077   19.087021    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.858057    4.357635   10.022213    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690658    6.598000   10.106879    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.356928    6.244395   10.865487    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020192    5.827154   11.644410    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767309    5.491877   12.535704    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471529    5.134653   13.338022    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198499    4.763444   14.168777    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684803    6.592949   15.002773    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873572    4.377570   15.012664    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399302    6.210722   15.804652    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142550    5.890507   16.699467    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784177    5.481796   17.444401    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.448621    5.148753   18.220785    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.095758    4.739691   18.945137    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:58:05  -109.872467  -2.63
iter:   2 21:58:54  -110.160077  -3.34  -2.90
iter:   3 21:59:33  -109.850341  -3.71  -2.45
iter:   4 22:00:15  -109.842006  -4.36  -3.08
iter:   5 22:00:51  -109.841062c -4.69  -3.29
iter:   6 22:01:31  -109.840510c -4.82  -3.39
iter:   7 22:02:16  -109.840299c -4.98  -3.51
iter:   8 22:03:02  -109.840526c -5.36  -3.68
iter:   9 22:03:50  -109.840302c -5.57  -3.74
iter:  10 22:04:28  -109.839621c -5.65  -3.62
iter:  11 22:05:08  -109.839422c -5.90  -3.97
iter:  12 22:06:19  -109.839298c -6.28  -4.09c
iter:  13 22:07:20  -109.839298c -6.48  -4.20c
iter:  14 22:08:11  -109.839315c -6.56  -4.31c
iter:  15 22:08:56  -109.839255c -6.76  -4.49c
iter:  16 22:09:37  -109.839352c -7.15  -4.38c
iter:  17 22:10:15  -109.839342c -7.42c -4.58c

Converged after 17 iterations.

Dipole moment: (-1.615932, -0.581113, 0.116771) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.827076
Potential:      +22.731389
External:        +0.000000
XC:             +60.211286
Entropy (-ST):   -2.158021
Local:           -2.875930
--------------------------
Free energy:   -110.918352
Extrapolated:  -109.839342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.60255    1.48370
  0   285     -0.56745    1.33840
  0   286     -0.52554    1.14179
  0   287     -0.51416    1.08564

  1   284     -0.57382    1.36633
  1   285     -0.55078    1.26265
  1   286     -0.51763    1.10283
  1   287     -0.50000    1.01507


Fermi level: -0.49699

No gap

Forces in eV/Ang:
  0 Au    0.01476   -0.00619    0.00140
  1 Pd    0.01325    0.00499    0.01782
  2 Au   -0.02104   -0.01208    0.00045
  3 Pd   -0.00034    0.00179    0.02019
  4 Pd   -0.00834   -0.00947    0.01571
  5 Pd    0.01483   -0.00502    0.00216
  6 Pd   -0.01698   -0.01386    0.01833
  7 Pd    0.02468   -0.00753    0.00463
  8 Pd    0.00376    0.00801   -0.02035
  9 Pd    0.00704    0.01151    0.01243
 10 Au    0.02159    0.02264   -0.02752
 11 Au   -0.01171    0.00496   -0.03614
 12 Pd   -0.00730   -0.00155    0.03382
 13 Au    0.03378   -0.00325    0.01164
 14 Pd    0.02133   -0.01946    0.00586
 15 Pd    0.01712   -0.00678   -0.02011
 16 Pd    0.00282    0.00878   -0.01566
 17 Pd   -0.01854    0.00853   -0.01117
 18 Pd   -0.01181    0.01162    0.00310
 19 Pd   -0.00473    0.01413   -0.01060
 20 Pd    0.01065   -0.00239   -0.01008
 21 Pd    0.00770   -0.00417   -0.00758
 22 Pd   -0.00680   -0.00047   -0.00979
 23 Au   -0.03915   -0.00020   -0.02438
 24 Au    0.00194    0.01730    0.03005
 25 Pd   -0.00026    0.01303    0.02840
 26 Pd   -0.00180   -0.00275    0.00722
 27 Pd    0.02993    0.00634    0.00796
 28 Pd   -0.01927   -0.00223    0.01863
 29 Pd    0.00617    0.01840   -0.05116
 30 Pd   -0.01646   -0.00910   -0.02644
 31 Pd   -0.00988   -0.02025    0.02287
 32 Pd    0.00854   -0.00284    0.01651
 33 Pd    0.00208   -0.00017   -0.02792
 34 Pd   -0.02745   -0.01822   -0.00752
 35 Pd    0.00464    0.00512    0.01040
 36 Pd   -0.00185   -0.02362   -0.03949
 37 Pd   -0.02578    0.01646    0.03878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.337769    0.033516   10.107417    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110608    2.194825   10.175551    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629954    4.005550   10.773666    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784940    1.824377   10.941102    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.273099    3.664975   11.627635    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463235    1.459386   11.620255    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946645    3.317952   12.570276    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164277    1.117747   12.563898    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.664111    2.948490   13.347480    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.861499    0.745245   13.380370    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.385097    2.603333   14.141052    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.569026    0.364716   14.140449    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.105615    2.199360   15.022414    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.312402   -0.018678   15.023271    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786526    1.835452   15.826825    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584026    4.033680   15.794796    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502240    1.464115   16.629842    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322035    3.660310   16.593071    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.222528    1.117324   17.553860    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990579    3.298372   17.512855    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901348    0.720337   18.252550    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656176    2.921447   18.237321    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562590    0.356878   19.016227    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.323107    2.575263   19.083107    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.860170    4.359182   10.025047    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690713    6.598447   10.114814    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.354666    6.244625   10.865415    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022072    5.827755   11.642610    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.763421    5.489876   12.536558    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471879    5.137097   13.326501    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197283    4.764559   14.164145    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684209    6.588680   15.007442    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874972    4.376281   15.017903    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403204    6.209000   15.797989    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.144357    5.891253   16.701203    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786447    5.481802   17.447793    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.444995    5.144873   18.212080    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.083940    4.740922   18.944085    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:11:15  -109.874409  -3.01
iter:   2 22:12:02  -110.408093  -3.36  -2.92
iter:   3 22:13:17  -109.847033  -3.70  -2.33
iter:   4 22:14:06  -109.845684  -4.61  -3.33
iter:   5 22:14:51  -109.845168c -5.08  -3.43
iter:   6 22:15:33  -109.844872c -5.27  -3.54
iter:   7 22:16:12  -109.844790c -5.36  -3.67
iter:   8 22:16:57  -109.845143c -5.65  -3.84
iter:   9 22:17:30  -109.844643c -5.95  -3.85
iter:  10 22:18:07  -109.844600c -6.18  -3.89
iter:  11 22:18:46  -109.844457c -6.22  -4.12c
iter:  12 22:19:16  -109.844339c -6.63  -4.26c
iter:  13 22:19:49  -109.844353c -6.86  -4.40c
iter:  14 22:20:28  -109.844365c -7.00  -4.48c
iter:  15 22:20:59  -109.844345c -7.13  -4.62c
iter:  16 22:21:37  -109.844420c -7.46c -4.60c

Converged after 16 iterations.

Dipole moment: (-1.543985, -0.591545, 0.117377) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.040013
Potential:      +22.073138
External:        +0.000000
XC:             +60.076367
Entropy (-ST):   -2.155122
Local:           -2.876351
--------------------------
Free energy:   -110.921981
Extrapolated:  -109.844420

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.60477    1.48787
  0   285     -0.56882    1.33949
  0   286     -0.52635    1.14023
  0   287     -0.51511    1.08475

  1   284     -0.57439    1.36389
  1   285     -0.55089    1.25789
  1   286     -0.51821    1.10013
  1   287     -0.49946    1.00671


Fermi level: -0.49812

No gap

Forces in eV/Ang:
  0 Au   -0.00631   -0.00210   -0.00985
  1 Pd   -0.00174    0.01242   -0.00480
  2 Au    0.00115   -0.00562    0.00726
  3 Pd    0.00435   -0.00657    0.00273
  4 Pd    0.00884    0.00436   -0.00372
  5 Pd    0.01400   -0.00783   -0.00858
  6 Pd   -0.00101   -0.01269    0.01778
  7 Pd    0.02478   -0.00497   -0.00538
  8 Pd   -0.00222    0.00766    0.00830
  9 Pd   -0.00021    0.00529    0.02328
 10 Au    0.00898    0.01009    0.00071
 11 Au    0.00572    0.00666   -0.00649
 12 Pd    0.01147   -0.00290    0.01199
 13 Au    0.00344   -0.00738    0.01334
 14 Pd   -0.00026   -0.00318   -0.00567
 15 Pd    0.00078   -0.00025   -0.02960
 16 Pd   -0.00527   -0.00890   -0.01613
 17 Pd   -0.00430    0.01924    0.01753
 18 Pd   -0.01148   -0.00407   -0.00311
 19 Pd   -0.00866    0.01133   -0.00633
 20 Pd   -0.00481    0.00348   -0.01010
 21 Pd   -0.01628    0.00011   -0.01435
 22 Pd   -0.00102   -0.00840   -0.00744
 23 Au    0.00004   -0.00335   -0.00744
 24 Au   -0.01365    0.00159    0.02131
 25 Pd    0.01164    0.01070    0.01374
 26 Pd    0.01085   -0.01069   -0.01152
 27 Pd    0.00994   -0.00361    0.01291
 28 Pd    0.00127    0.00239    0.03646
 29 Pd   -0.00892    0.01381   -0.00668
 30 Pd    0.00205    0.00517   -0.00906
 31 Pd    0.00706   -0.00729    0.00377
 32 Pd    0.00005   -0.01268    0.00230
 33 Pd   -0.00797    0.00837   -0.02432
 34 Pd   -0.03105   -0.02086   -0.00633
 35 Pd   -0.01235    0.00690    0.00360
 36 Pd    0.00910    0.00073   -0.02421
 37 Pd   -0.00382    0.00760    0.02631

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.499    19.498   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     70.657    70.657   1.2% |
Hamiltonian:                                17.184     0.083   0.0% |
 Atomic:                                     6.011     5.077   0.1% |
  XC Correction:                             0.934     0.934   0.0% |
 Calculate atomic Hamiltonians:              5.804     5.804   0.1% |
 Communicate:                                0.010     0.010   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 5.236     5.236   0.1% |
LCAO initialization:                        49.604     0.296   0.0% |
 LCAO eigensolver:                           3.743     0.001   0.0% |
  Calculate projections:                     0.019     0.019   0.0% |
  DenseAtomicCorrection:                     0.016     0.016   0.0% |
  Distribute overlap matrix:                 0.188     0.188   0.0% |
  Orbital Layouts:                           0.192     0.192   0.0% |
  Potential matrix:                          3.309     3.309   0.1% |
  Sum over cells:                            0.018     0.018   0.0% |
 LCAO to grid:                              44.694    44.694   0.8% |
 Set positions (LCAO WFS):                   0.870     0.185   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.448     0.448   0.0% |
  ST tci:                                    0.183     0.183   0.0% |
  mktci:                                     0.053     0.053   0.0% |
PWDescriptor:                                0.672     0.672   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                                5622.037   308.215   5.3% |-|
 Davidson:                                4569.788   866.138  14.9% |-----|
  Apply H:                                 441.608   431.972   7.4% |--|
   HMM T:                                    9.637     9.637   0.2% |
  Subspace diag:                           786.318     0.037   0.0% |
   calc_h_matrix:                          578.787   140.942   2.4% ||
    Apply H:                               437.845   428.046   7.4% |--|
     HMM T:                                  9.800     9.800   0.2% |
   diagonalize:                             14.780    14.780   0.3% |
   rotate_psi:                             192.715   192.715   3.3% ||
  calc. matrices:                         1682.865   809.113  13.9% |-----|
   Apply H:                                873.752   854.727  14.7% |-----|
    HMM T:                                  19.024    19.024   0.3% |
  diagonalize:                             434.566   434.566   7.5% |--|
  rotate_psi:                              358.292   358.292   6.2% |-|
 Density:                                  450.563     0.007   0.0% |
  Atomic density matrices:                   1.335     1.335   0.0% |
  Mix:                                     169.753   169.753   2.9% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          279.354   279.347   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              274.162     1.628   0.0% |
  Atomic:                                   45.774    25.366   0.4% |
   XC Correction:                           20.408    20.408   0.4% |
  Calculate atomic Hamiltonians:           126.547   126.547   2.2% ||
  Communicate:                               0.491     0.491   0.0% |
  Poisson:                                   0.886     0.886   0.0% |
  XC 3D grid:                               98.837    98.837   1.7% ||
 Orthonormalize:                            19.309     0.003   0.0% |
  calc_s_matrix:                             3.817     3.817   0.1% |
  inverse-cholesky:                          0.304     0.304   0.0% |
  projections:                              10.103    10.103   0.2% |
  rotate_psi_s:                              5.082     5.082   0.1% |
Set symmetry:                                0.015     0.015   0.0% |
Other:                                      36.922    36.922   0.6% |
-------------------------------------------------------------------
Total:                                              5816.641 100.0%

Memory usage: 904.80 MiB
Date: Fri Mar 24 22:21:46 2023
