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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 01:26:31 2023
Arch:   x86_64
Pid:    588
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: 172.64 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                   
                   PPd                         
              Pd             Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Pd                   
                   APd    Pd                   
              Au    Au       Au    Au          
              Pd      Au     Pd                
        Pd             Au             Pd       
                APd             Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     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 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     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 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 01:28:11  -139.448648
iter:   2 01:28:55  -140.145491  -1.28  -1.21
iter:   3 01:29:35  -132.779046  -1.67  -1.22
iter:   4 01:30:05  -128.600905  -1.27  -1.26
iter:   5 01:30:35  -118.331724  -0.84  -1.32
iter:   6 01:31:04  -115.619407  -1.26  -1.58
iter:   7 01:31:33  -111.926558  -2.01  -1.78
iter:   8 01:32:03  -109.678692  -2.22  -1.81
iter:   9 01:32:32  -110.010581  -2.31  -1.92
iter:  10 01:33:03  -108.371929  -2.18  -1.92
iter:  11 01:33:32  -108.278476  -2.88  -2.10
iter:  12 01:34:02  -108.149358c -2.89  -2.14
iter:  13 01:34:31  -108.146786c -3.05  -2.25
iter:  14 01:35:01  -108.018204c -3.03  -2.26
iter:  15 01:35:30  -108.021436c -3.28  -2.39
iter:  16 01:36:02  -108.407447  -3.29  -2.49
iter:  17 01:36:33  -107.968955  -3.30  -2.26
iter:  18 01:37:04  -107.933031  -3.65  -2.64
iter:  19 01:37:36  -107.919918c -3.95  -2.86
iter:  20 01:38:07  -107.918887c -4.70  -2.99
iter:  21 01:38:38  -107.917620c -4.64  -3.08
iter:  22 01:39:10  -107.914693c -4.77  -3.24
iter:  23 01:39:41  -107.916975c -5.19  -3.38
iter:  24 01:40:12  -107.914991c -5.86  -3.50
iter:  25 01:40:43  -107.914822c -6.22  -3.72
iter:  26 01:41:14  -107.914995c -5.91  -3.79
iter:  27 01:41:46  -107.914721c -6.47  -3.89
iter:  28 01:42:17  -107.914472c -6.41  -4.00
iter:  29 01:42:48  -107.916060c -6.45  -3.98
iter:  30 01:43:20  -107.914586c -6.48  -3.84
iter:  31 01:43:51  -107.914527c -6.79  -4.17c
iter:  32 01:44:22  -107.914661c -7.16  -4.28c
iter:  33 01:44:54  -107.914710c -7.18  -4.43c
iter:  34 01:45:25  -107.914762c -7.71c -4.56c

Converged after 34 iterations.

Dipole moment: (0.598051, 1.417572, -0.155941) |e|*Ang

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

Kinetic:       -169.259445
Potential:      +12.061107
External:        +0.000000
XC:             +53.042165
Entropy (-ST):   -2.059009
Local:           -2.729084
--------------------------
Free energy:   -108.944266
Extrapolated:  -107.914762

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.47717    1.48633
  0   283     -0.45812    1.41034
  0   284     -0.41386    1.21145
  0   285     -0.38315    1.06108

  1   282     -0.43264    1.29915
  1   283     -0.40794    1.18302
  1   284     -0.39278    1.10887
  1   285     -0.37549    1.02284


Fermi level: -0.37092

No gap

Forces in eV/Ang:
  0 Pd    0.28505    0.04796    0.28479
  1 Pd    0.20222    0.01307    0.31011
  2 Au    0.12526   -0.33104   -0.95742
  3 Pd   -0.18154    0.02384   -0.12914
  4 Pd    0.11630   -0.21654   -0.29630
  5 Pd   -0.04366    0.03484   -0.43624
  6 Pd   -0.22156   -0.13991   -0.03943
  7 Au    0.07137    0.55449   -0.42161
  8 Au   -0.13386   -0.53808    0.32462
  9 Pd    0.01679    0.28825    0.17879
 10 Pd    0.08046    0.09799    0.28917
 11 Pd   -0.05069    0.15669    0.34440
 12 Pd    0.12959    0.22164    0.08957
 13 Au   -0.15657    0.14248    0.63349
 14 Pd   -0.11386   -0.01189    0.16963
 15 Pd   -0.01247    0.01141    0.28286
 16 Pd   -0.01045    0.05647    0.18228
 17 Pd    0.09524   -0.00393    0.10421
 18 Pd    0.08603    0.08857    0.36223
 19 Pd    0.03349    0.00132    0.22555
 20 Pd    0.00219   -0.06342   -0.09891
 21 Pd   -0.00773   -0.09901   -0.11677
 22 Pd    0.03416    0.01704   -0.28750
 23 Pd   -0.09544    0.01648   -0.47206
 24 Pd   -0.10400   -0.14984   -0.04356
 25 Pd   -0.02456    0.15158   -0.27694
 26 Au    0.07888    0.16388   -0.73977
 27 Au   -0.44227   -0.41835   -0.72503
 28 Au   -0.08740    0.01116    0.00308
 29 Au    0.40219    0.12616    0.58081
 30 Pd   -0.01559   -0.23239    0.24652
 31 Pd    0.08422    0.15383    0.33418
 32 Pd   -0.11081   -0.12471    0.31235
 33 Pd    0.04871    0.07016    0.15864
 34 Pd    0.05644    0.02651    0.40394
 35 Pd    0.08026   -0.05435   -0.04026
 36 Pd    0.04390    0.01275   -0.12049
 37 Pd   -0.26331   -0.10480   -0.62305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308154    0.004796   10.097493    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094703    2.199519   10.100025    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599926    3.996952   10.792497    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774413    1.834227   10.875325    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291279    3.642032   11.677835    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480451    1.468959   11.663840    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949742    3.283327   12.522747    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.184202    1.154555   12.484528    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676598    2.877141   13.378377    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896830    0.761562   13.363794    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390279    2.574380   14.194057    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582331    0.382038   14.199580    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087440    2.220376   14.993323    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263992    0.014248   15.047714    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781181    1.830655   15.820554    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586153    4.031197   15.831876    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483772    1.471122   16.641044    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289173    3.663294   16.633237    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185668    1.107963   17.478264    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975247    3.297450   17.464596    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895370    0.726396   18.251376    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689211    2.921049   18.249589    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590816    0.368073   19.051741    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372689    2.566229   19.033286    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858914    4.381440   10.064658    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661690    6.609794   10.041320    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.390120    6.244655   10.814262    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.030254    5.820064   11.634961    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.757991    5.496646   12.526998    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.525035    5.141777   13.403996    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175506    4.739553   14.189792    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672568    6.610019   15.017783    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858233    4.383953   15.015601    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387103    6.235283   15.819455    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.080126    5.864550   16.663210    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774756    5.490095   17.438015    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489206    5.130436   18.249218    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150734    4.752313   19.018187    ( 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 01:46:15  -140.592032  -1.02
iter:   2 01:46:47  -264.781757  -0.23  -1.43
iter:   3 01:47:21  -122.587141  -1.08  -1.08
iter:   4 01:47:54  -111.279177  -1.70  -1.73
iter:   5 01:48:26  -109.329050  -2.29  -2.04
iter:   6 01:48:59  -109.214454  -2.70  -2.16
iter:   7 01:49:32  -108.948575  -2.49  -2.17
iter:   8 01:50:05  -108.435377  -3.40  -2.25
iter:   9 01:50:37  -108.367993  -3.38  -2.49
iter:  10 01:51:09  -108.335212c -3.41  -2.63
iter:  11 01:51:43  -108.331228c -4.06  -2.82
iter:  12 01:52:16  -108.328231c -4.54  -2.88
iter:  13 01:52:49  -108.324960c -4.75  -2.85
iter:  14 01:53:22  -108.315820c -4.02  -2.95
iter:  15 01:53:57  -108.315680c -4.69  -3.23
iter:  16 01:54:30  -108.314246c -4.84  -3.30
iter:  17 01:55:04  -108.313685c -5.05  -3.48
iter:  18 01:55:37  -108.314046c -5.45  -3.63
iter:  19 01:56:09  -108.315624c -5.57  -3.69
iter:  20 01:56:40  -108.312943c -5.71  -3.64
iter:  21 01:57:12  -108.313325c -6.06  -3.83
iter:  22 01:57:43  -108.313330c -6.44  -4.07c
iter:  23 01:58:15  -108.313207c -6.61  -4.13c
iter:  24 01:58:46  -108.313462c -6.79  -4.16c
iter:  25 01:59:25  -108.313874c -6.71  -4.29c
iter:  26 02:00:19  -108.313245c -7.06  -4.24c
iter:  27 02:00:54  -108.313560c -7.33  -4.30c
iter:  28 02:01:27  -108.313582c -7.65c -4.61c

Converged after 28 iterations.

Dipole moment: (0.244542, 1.309509, -0.126806) |e|*Ang

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

Kinetic:       -179.089145
Potential:      +20.475389
External:        +0.000000
XC:             +54.047692
Entropy (-ST):   -2.058671
Local:           -2.718183
--------------------------
Free energy:   -109.342918
Extrapolated:  -108.313582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48530    1.47196
  0   283     -0.46954    1.40851
  0   284     -0.42382    1.20235
  0   285     -0.39413    1.05667

  1   282     -0.44323    1.29336
  1   283     -0.41974    1.18272
  1   284     -0.40217    1.09667
  1   285     -0.38101    0.99116


Fermi level: -0.38278

No gap

Forces in eV/Ang:
  0 Pd    0.20571    0.02339    0.05683
  1 Pd    0.17645    0.07058   -0.10570
  2 Au    0.07949    0.00788   -0.24560
  3 Pd   -0.03324    0.06118   -0.05527
  4 Pd   -0.29923    0.10362   -0.19780
  5 Pd   -0.05730    0.02904   -0.16046
  6 Pd    0.09572    0.19979    0.10185
  7 Au   -0.21811   -0.24254    0.32999
  8 Au    0.14876    0.22940   -0.11294
  9 Pd   -0.09469   -0.20184    0.03673
 10 Pd    0.02344   -0.04412    0.06418
 11 Pd    0.16449   -0.10752    0.00566
 12 Pd   -0.01309   -0.03388    0.10272
 13 Au    0.02889   -0.04744   -0.08909
 14 Pd   -0.06356    0.00161    0.21864
 15 Pd   -0.03363   -0.01694    0.10173
 16 Pd   -0.02435    0.05558    0.07049
 17 Pd    0.06846   -0.03184   -0.05997
 18 Pd    0.10030    0.07062    0.31331
 19 Pd    0.05009   -0.03333    0.22171
 20 Pd   -0.00054   -0.01407    0.06555
 21 Pd   -0.06326   -0.03878   -0.00905
 22 Pd   -0.00868    0.03650   -0.10079
 23 Pd   -0.08054    0.00993   -0.22489
 24 Pd    0.03353   -0.07049   -0.02405
 25 Pd    0.04957   -0.05612   -0.03395
 26 Au   -0.20553   -0.03226   -0.26910
 27 Au   -0.10738    0.00137   -0.08970
 28 Au    0.03883    0.01049    0.03257
 29 Au   -0.08689   -0.05988   -0.23484
 30 Pd    0.15021    0.02550    0.04844
 31 Pd   -0.07157    0.02509    0.04760
 32 Pd    0.00394    0.03768    0.06506
 33 Pd    0.11401    0.04362    0.17961
 34 Pd    0.11625    0.05060    0.24186
 35 Pd    0.03525   -0.02733    0.06868
 36 Pd   -0.04040    0.04389   -0.03711
 37 Pd   -0.18528   -0.07275   -0.29304

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338211    0.008615   10.111109    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119395    2.207647   10.096353    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611930    3.989286   10.740702    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.766064    1.841595   10.865895    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261247    3.647888   11.648362    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473000    1.473063   11.634881    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954595    3.301773   12.532973    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.161966    1.142079   12.510084    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689567    2.888590   13.374280    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886811    0.746715   13.372458    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394941    2.572036   14.208598    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.599180    0.374209   14.209085    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089337    2.222351   15.006971    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263143    0.012685   15.054213    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771230    1.830526   15.849062    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582119    4.029621   15.850399    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480814    1.478714   16.653525    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299185    3.659678   16.629305    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198957    1.118043   17.522188    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981640    3.293805   17.494885    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895367    0.723207   18.256061    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682029    2.914216   18.245580    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590739    0.372541   19.033203    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361338    2.567750   18.996290    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859934    4.369796   10.060880    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666529    6.607508   10.030433    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.369466    6.245319   10.765484    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.006998    5.809430   11.606366    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.760024    5.498091   12.530672    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.525814    5.138420   13.393048    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191685    4.736377   14.201495    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666839    6.616755   15.031654    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855812    4.384898   15.030836    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400945    6.241907   15.843371    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094413    5.870819   16.700323    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780716    5.485676   17.444559    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485879    5.135610   18.242015    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123493    4.741581   18.969775    ( 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 02:02:15  -120.250796  -1.55
iter:   2 02:02:48  -173.306750  -0.88  -1.67
iter:   3 02:03:19  -114.891720  -1.56  -1.31
iter:   4 02:03:52  -109.310626  -2.10  -1.92
iter:   5 02:04:25  -108.712965  -2.79  -2.35
iter:   6 02:04:57  -108.625214  -3.09  -2.48
iter:   7 02:05:30  -108.531804c -3.36  -2.55
iter:   8 02:06:03  -108.487390c -4.25  -2.64
iter:   9 02:06:37  -108.466119c -3.86  -2.75
iter:  10 02:07:10  -108.455980c -4.09  -2.92
iter:  11 02:07:44  -108.452186c -4.69  -3.04
iter:  12 02:08:18  -108.453481c -4.61  -3.13
iter:  13 02:08:52  -108.451682c -4.77  -3.06
iter:  14 02:09:27  -108.445151c -4.86  -3.24
iter:  15 02:10:01  -108.444941c -5.34  -3.46
iter:  16 02:10:36  -108.444952c -5.56  -3.53
iter:  17 02:11:09  -108.444592c -5.91  -3.65
iter:  18 02:11:44  -108.444798c -5.65  -3.74
iter:  19 02:12:18  -108.444356c -6.04  -3.88
iter:  20 02:12:52  -108.445569c -6.07  -3.94
iter:  21 02:13:28  -108.444626c -6.51  -3.84
iter:  22 02:14:05  -108.444753c -6.72  -4.12c
iter:  23 02:14:39  -108.444483c -6.62  -4.15c
iter:  24 02:15:12  -108.444414c -6.86  -4.27c
iter:  25 02:15:44  -108.444523c -6.93  -4.30c
iter:  26 02:16:18  -108.444541c -7.31  -4.47c
iter:  27 02:16:52  -108.444577c -7.46c -4.73c

Converged after 27 iterations.

Dipole moment: (-0.013119, 1.012768, -0.086233) |e|*Ang

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

Kinetic:       -182.781650
Potential:      +23.482255
External:        +0.000000
XC:             +54.599388
Entropy (-ST):   -2.047808
Local:           -2.720666
--------------------------
Free energy:   -109.468481
Extrapolated:  -108.444577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49640    1.47189
  0   283     -0.48055    1.40804
  0   284     -0.43525    1.20386
  0   285     -0.40511    1.05601

  1   282     -0.45293    1.28686
  1   283     -0.43044    1.18070
  1   284     -0.41272    1.09384
  1   285     -0.38863    0.97365


Fermi level: -0.39390

No gap

Forces in eV/Ang:
  0 Pd    0.15105    0.03353   -0.01476
  1 Pd    0.02907    0.00915    0.05778
  2 Au   -0.05064    0.02819   -0.15472
  3 Pd    0.03204    0.04871    0.03143
  4 Pd   -0.10393   -0.02271   -0.07317
  5 Pd   -0.07463   -0.03290   -0.06980
  6 Pd   -0.02765   -0.00015    0.06893
  7 Au   -0.05083    0.00146    0.12911
  8 Au    0.05163    0.04075   -0.05203
  9 Pd    0.05116   -0.01775    0.00245
 10 Pd   -0.01533    0.02524   -0.00886
 11 Pd   -0.00296   -0.05145   -0.09501
 12 Pd    0.00702   -0.07060    0.08026
 13 Au    0.05188   -0.05348    0.04448
 14 Pd    0.01553   -0.00904   -0.05426
 15 Pd    0.01782    0.02092   -0.07611
 16 Pd    0.04484   -0.03323   -0.11978
 17 Pd    0.02863   -0.03302   -0.19934
 18 Pd    0.04151   -0.00877    0.15029
 19 Pd    0.02994   -0.00958    0.14996
 20 Pd   -0.02093   -0.01812    0.15466
 21 Pd   -0.06692    0.02554    0.10452
 22 Pd   -0.01775    0.05559    0.08631
 23 Pd   -0.06780    0.03114    0.00150
 24 Pd    0.06821    0.02311   -0.00993
 25 Pd   -0.02213   -0.02214    0.01684
 26 Au   -0.08665    0.01441   -0.11384
 27 Au   -0.08625    0.02093   -0.00789
 28 Au    0.01554   -0.03815   -0.03242
 29 Au    0.00126   -0.01116   -0.09983
 30 Pd    0.01855    0.05670   -0.02864
 31 Pd   -0.02420   -0.05662    0.00117
 32 Pd    0.05131    0.02387    0.04114
 33 Pd    0.03304   -0.06776   -0.08964
 34 Pd    0.18264    0.10843    0.02146
 35 Pd    0.00411    0.00132    0.10975
 36 Pd   -0.09165    0.03049    0.02720
 37 Pd   -0.11795   -0.04361    0.00879

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371159    0.014811   10.116230    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133522    2.211798   10.105358    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610382    3.987638   10.694137    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765931    1.850847   10.865741    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237924    3.645095   11.625911    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460096    1.470389   11.611896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950753    3.306996   12.545390    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148059    1.142544   12.532678    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699846    2.893535   13.368612    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890297    0.741585   13.377276    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395182    2.575402   14.214863    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604215    0.365929   14.202569    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092008    2.215458   15.023158    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268469    0.006192   15.067659    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768902    1.829177   15.853130    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582992    4.031960   15.849026    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485681    1.477385   16.643394    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307270    3.653985   16.602216    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209822    1.121107   17.560490    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988131    3.291273   17.527274    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892593    0.719157   18.277496    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670546    2.914428   18.257160    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588628    0.381648   19.035893    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347562    2.572569   18.979729    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868523    4.367593   10.057882    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665053    6.605019   10.026601    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.351393    6.248831   10.727226    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.983750    5.805057   11.589370    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.762076    5.493597   12.527649    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.529590    5.136813   13.380751    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199647    4.740908   14.203783    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662322    6.612818   15.039400    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860895    4.387375   15.044205    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.410561    6.235751   15.841034    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.124203    5.887678   16.719421    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784000    5.483867   17.461135    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472864    5.141579   18.242142    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.096117    4.731169   18.948970    ( 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 02:17:44  -110.076085  -1.95
iter:   2 02:18:17  -120.208247  -1.80  -2.10
iter:   3 02:18:52  -109.421299  -2.30  -1.72
iter:   4 02:19:25  -108.557396  -2.87  -2.27
iter:   5 02:19:58  -108.551232  -3.47  -2.79
iter:   6 02:20:32  -108.523048c -3.92  -2.80
iter:   7 02:21:05  -108.515622c -4.42  -2.99
iter:   8 02:21:39  -108.512131c -4.35  -3.11
iter:   9 02:22:13  -108.513286c -4.89  -3.25
iter:  10 02:22:49  -108.510382c -4.97  -3.28
iter:  11 02:23:31  -108.510304c -5.21  -3.34
iter:  12 02:24:11  -108.508382c -5.16  -3.55
iter:  13 02:24:53  -108.508495c -5.71  -3.67
iter:  14 02:25:34  -108.508215c -5.88  -3.77
iter:  15 02:26:14  -108.508723c -5.90  -3.85
iter:  16 02:26:56  -108.508513c -6.20  -4.00
iter:  17 02:27:37  -108.508285c -6.33  -4.12c
iter:  18 02:28:16  -108.508619c -6.58  -4.27c
iter:  19 02:28:56  -108.508322c -7.07  -4.26c
iter:  20 02:29:38  -108.508369c -7.19  -4.42c
iter:  21 02:30:19  -108.508495c -7.30  -4.48c
iter:  22 02:31:00  -108.508403c -7.36  -4.56c
iter:  23 02:31:40  -108.508413c -7.59c -4.75c

Converged after 23 iterations.

Dipole moment: (0.273289, 0.971871, -0.082284) |e|*Ang

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

Kinetic:       -186.538692
Potential:      +26.538203
External:        +0.000000
XC:             +55.228667
Entropy (-ST):   -2.029797
Local:           -2.721692
--------------------------
Free energy:   -109.523311
Extrapolated:  -108.508413

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50906    1.47875
  0   283     -0.49168    1.40903
  0   284     -0.44434    1.19520
  0   285     -0.41841    1.06801

  1   282     -0.46215    1.27919
  1   283     -0.44144    1.18122
  1   284     -0.42215    1.08658
  1   285     -0.39664    0.95929


Fermi level: -0.40479

No gap

Forces in eV/Ang:
  0 Pd    0.04807    0.03421   -0.00134
  1 Pd   -0.03044    0.00034    0.10624
  2 Au   -0.03841    0.01222   -0.06906
  3 Pd    0.02317    0.02865    0.05334
  4 Pd   -0.01938   -0.04630   -0.01307
  5 Pd   -0.01783   -0.03759   -0.02437
  6 Pd   -0.04258   -0.02975    0.03804
  7 Au    0.00061    0.02254    0.02482
  8 Au    0.00036   -0.00948   -0.03396
  9 Pd    0.03936    0.03217   -0.02299
 10 Pd   -0.01640    0.00120   -0.08900
 11 Pd   -0.02002    0.00522   -0.11736
 12 Pd    0.03945   -0.04558    0.05809
 13 Au    0.05036   -0.01294    0.00319
 14 Pd    0.04683   -0.02589   -0.03271
 15 Pd    0.01132    0.00132   -0.04488
 16 Pd   -0.01893   -0.03049   -0.06216
 17 Pd    0.02112    0.01872   -0.04395
 18 Pd    0.01542    0.00916    0.05365
 19 Pd   -0.01240    0.00637    0.05515
 20 Pd    0.02372   -0.01244    0.07328
 21 Pd   -0.01024    0.01168    0.03925
 22 Pd   -0.01572    0.01465    0.03179
 23 Pd   -0.05812    0.04542    0.01721
 24 Pd    0.00285    0.06315    0.01868
 25 Pd   -0.02634    0.03760    0.05189
 26 Au   -0.00607   -0.01563   -0.02901
 27 Au    0.00223    0.00818   -0.00664
 28 Au   -0.02191   -0.02077   -0.03792
 29 Au    0.00626   -0.00056   -0.08469
 30 Pd    0.00301    0.02363   -0.06550
 31 Pd    0.04241   -0.04763    0.02059
 32 Pd    0.03558   -0.04044    0.03055
 33 Pd    0.00870   -0.02603   -0.05160
 34 Pd    0.04446    0.04499    0.02403
 35 Pd    0.01472   -0.00588    0.09625
 36 Pd   -0.04816   -0.00233   -0.01033
 37 Pd   -0.07584   -0.01272    0.03221

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.393044    0.022407   10.120233    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.137442    2.214475   10.123528    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.606522    3.987264   10.660680    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.767656    1.859035   10.871905    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.223366    3.638181   11.612195    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452563    1.464779   11.596263    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943938    3.307144   12.556302    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.140419    1.144361   12.546696    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704875    2.894944   13.361549    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895335    0.742668   13.376861    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393714    2.576133   14.206006    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605592    0.363261   14.185171    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099207    2.207334   15.038890    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277193    0.002388   15.073575    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773427    1.824848   15.854755    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584171    4.032489   15.845625    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483508    1.473885   16.633830    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314582    3.654663   16.587820    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217598    1.125292   17.587311    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989178    3.290897   17.550069    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895478    0.715537   18.295022    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664629    2.914869   18.265280    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585707    0.387117   19.037639    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332882    2.581044   18.970554    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871279    4.374275   10.059183    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661540    6.609826   10.031147    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.341952    6.247676   10.702841    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.973159    5.802703   11.577753    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759566    5.489544   12.521782    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.532117    5.135816   13.363231    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205208    4.744836   14.196883    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666610    6.605974   15.047527    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867063    4.381910   15.055552    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.417051    6.231502   15.837235    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.141503    5.900138   16.735480    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788305    5.481609   17.481297    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461556    5.143771   18.239119    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.072017    4.724381   18.938661    ( 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 02:32:42  -109.236930  -2.19
iter:   2 02:33:21  -110.781440  -2.33  -2.26
iter:   3 02:34:02  -109.290328  -2.63  -2.12
iter:   4 02:34:44  -108.617028  -3.33  -2.25
iter:   5 02:35:23  -108.545083  -4.00  -2.78
iter:   6 02:36:03  -108.540750c -4.45  -3.07
iter:   7 02:36:44  -108.536858c -4.42  -3.17
iter:   8 02:37:26  -108.535783c -4.80  -3.34
iter:   9 02:38:07  -108.535236c -5.21  -3.42
iter:  10 02:38:47  -108.534639c -5.27  -3.53
iter:  11 02:39:29  -108.536570c -5.42  -3.74
iter:  12 02:40:10  -108.534070c -5.87  -3.66
iter:  13 02:40:49  -108.534514c -6.12  -3.85
iter:  14 02:41:30  -108.534403c -6.20  -4.01c
iter:  15 02:42:12  -108.534451c -6.16  -4.12c
iter:  16 02:42:53  -108.534488c -6.66  -4.23c
iter:  17 02:43:33  -108.534371c -7.02  -4.28c
iter:  18 02:44:14  -108.534595c -7.17  -4.33c
iter:  19 02:44:53  -108.534293c -6.86  -4.32c
iter:  20 02:45:34  -108.534339c -7.38  -4.47c
iter:  21 02:46:14  -108.534351c -7.56c -4.56c

Converged after 21 iterations.

Dipole moment: (0.383367, 0.790182, -0.062637) |e|*Ang

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

Kinetic:       -188.348855
Potential:      +27.982752
External:        +0.000000
XC:             +55.562671
Entropy (-ST):   -2.017849
Local:           -2.721995
--------------------------
Free energy:   -109.543275
Extrapolated:  -108.534351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51974    1.48907
  0   283     -0.49971    1.40923
  0   284     -0.44981    1.18311
  0   285     -0.42879    1.07991

  1   282     -0.46925    1.27511
  1   283     -0.45021    1.18503
  1   284     -0.42909    1.08140
  1   285     -0.40303    0.95135


Fermi level: -0.41277

No gap

Forces in eV/Ang:
  0 Pd   -0.04597    0.02981   -0.01957
  1 Pd   -0.03612    0.02029    0.06185
  2 Au   -0.00512   -0.00674   -0.01329
  3 Pd    0.00237    0.01300    0.02364
  4 Pd    0.02428   -0.01562    0.00130
  5 Pd    0.01724   -0.01739   -0.01679
  6 Pd   -0.01532   -0.01722    0.02290
  7 Au    0.02436    0.00182    0.00322
  8 Au   -0.02212    0.00975   -0.00700
  9 Pd   -0.00172    0.01572   -0.00189
 10 Pd    0.00415    0.00273   -0.04282
 11 Pd    0.00169    0.00793   -0.06296
 12 Pd    0.01921   -0.01162    0.02337
 13 Au    0.01415    0.00379    0.01894
 14 Pd    0.03845   -0.02900   -0.00859
 15 Pd    0.02409   -0.01646   -0.03562
 16 Pd    0.00505   -0.01457   -0.03859
 17 Pd   -0.00840    0.00464   -0.00728
 18 Pd   -0.01533    0.00531   -0.02020
 19 Pd   -0.01597    0.01173   -0.00988
 20 Pd    0.02474    0.01013   -0.00274
 21 Pd    0.00422   -0.00085   -0.00955
 22 Pd   -0.00394   -0.01234    0.00266
 23 Pd   -0.03539    0.01742    0.01209
 24 Pd   -0.03966    0.03375    0.00840
 25 Pd    0.00932    0.04824    0.04598
 26 Au    0.03985   -0.03345    0.00647
 27 Au    0.01695   -0.01368   -0.00195
 28 Au   -0.01079   -0.00472    0.01893
 29 Au   -0.00513    0.01302   -0.03339
 30 Pd   -0.00899    0.00303   -0.02975
 31 Pd    0.04785   -0.03674    0.01140
 32 Pd    0.00149   -0.02419    0.01896
 33 Pd    0.00317   -0.01312   -0.05501
 34 Pd   -0.02217   -0.00253   -0.01343
 35 Pd   -0.01028    0.00105    0.03566
 36 Pd   -0.00384   -0.01316   -0.01920
 37 Pd   -0.01973    0.02388    0.05754

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.391672    0.027175   10.118371    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134205    2.217498   10.133086    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605318    3.986801   10.653779    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768344    1.862088   10.875630    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.222791    3.635748   11.609759    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453113    1.461860   11.591647    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941514    3.305836   12.561162    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.141316    1.143676   12.550883    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.703717    2.897568   13.358929    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895741    0.743781   13.376561    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393949    2.576450   14.199622    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606512    0.363176   14.174639    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.102386    2.204263   15.044432    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280510    0.001839   15.076070    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778577    1.820780   15.854285    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587170    4.030634   15.840716    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483910    1.471661   16.627513    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314862    3.655084   16.583887    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217276    1.126622   17.589953    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987676    3.292096   17.553194    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898731    0.716163   18.298045    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663847    2.914888   18.265763    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584706    0.386740   19.038453    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326184    2.584442   18.970383    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867416    4.379208   10.060283    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662233    6.615847   10.037412    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.344323    6.243382   10.699481    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.973354    5.801158   11.576141    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.758179    5.488288   12.523170    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.531296    5.136897   13.355256    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205466    4.746227   14.192230    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.672509    6.600392   15.049914    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.868405    4.378578   15.059515    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.418779    6.229160   15.830249    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142336    5.902150   16.736656    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787754    5.481380   17.489033    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458992    5.142763   18.236504    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.065463    4.725945   18.943655    ( 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 02:47:18  -108.689188  -3.07
iter:   2 02:48:02  -111.558805  -2.61  -2.55
iter:   3 02:48:44  -108.633281  -3.07  -2.01
iter:   4 02:49:25  -108.548712  -3.90  -2.81
iter:   5 02:50:07  -108.542670c -4.57  -3.32
iter:   6 02:50:48  -108.542908c -5.21  -3.40
iter:   7 02:51:30  -108.541636c -5.21  -3.57
iter:   8 02:52:12  -108.541067c -5.69  -3.81
iter:   9 02:52:55  -108.541127c -6.08  -3.86
iter:  10 02:53:39  -108.541566c -5.95  -4.03c
iter:  11 02:54:20  -108.540807c -6.56  -4.07c
iter:  12 02:55:01  -108.541349c -6.41  -4.16c
iter:  13 02:55:44  -108.541153c -6.84  -4.27c
iter:  14 02:56:26  -108.541082c -7.01  -4.44c
iter:  15 02:57:08  -108.541078c -7.32  -4.66c
iter:  16 02:57:50  -108.541033c -7.64c -4.72c

Converged after 16 iterations.

Dipole moment: (0.077310, 0.539071, -0.035269) |e|*Ang

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

Kinetic:       -188.760601
Potential:      +28.313092
External:        +0.000000
XC:             +55.627084
Entropy (-ST):   -2.016578
Local:           -2.712320
--------------------------
Free energy:   -109.549323
Extrapolated:  -108.541033

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52207    1.49192
  0   283     -0.50075    1.40699
  0   284     -0.45137    1.18301
  0   285     -0.43107    1.08337

  1   282     -0.47037    1.27297
  1   283     -0.45226    1.18728
  1   284     -0.43027    1.07942
  1   285     -0.40421    0.94935


Fermi level: -0.41435

No gap

Forces in eV/Ang:
  0 Pd   -0.02868    0.02690   -0.00511
  1 Pd   -0.01999    0.02004    0.02746
  2 Au   -0.00371   -0.00549   -0.00650
  3 Pd   -0.00540    0.00299    0.00532
  4 Pd    0.01346   -0.01508   -0.00277
  5 Pd    0.01506    0.00152   -0.01732
  6 Pd   -0.00357   -0.00597    0.01740
  7 Au    0.00579   -0.01055   -0.00155
  8 Au   -0.00800   -0.00655    0.00038
  9 Pd    0.00049    0.01012    0.00838
 10 Pd    0.00933    0.00134   -0.02610
 11 Pd    0.01267    0.01285   -0.03769
 12 Pd    0.00938   -0.00403    0.01098
 13 Au    0.00904   -0.00027    0.01083
 14 Pd    0.01912   -0.01297   -0.00403
 15 Pd    0.00914   -0.01376   -0.00840
 16 Pd    0.00416   -0.00118   -0.00248
 17 Pd   -0.00220    0.00495    0.02246
 18 Pd   -0.00790    0.00106   -0.00717
 19 Pd   -0.01281    0.00885    0.00088
 20 Pd    0.00445    0.00543   -0.01095
 21 Pd   -0.00064   -0.00096   -0.01628
 22 Pd   -0.00254   -0.00826   -0.01336
 23 Pd   -0.01820    0.00211   -0.00084
 24 Pd   -0.02297    0.01642    0.00271
 25 Pd   -0.00138    0.02787    0.02455
 26 Au    0.02240   -0.01037   -0.00615
 27 Au    0.02289   -0.00814   -0.00308
 28 Au   -0.01164    0.00151    0.01791
 29 Au    0.00451    0.00218   -0.02090
 30 Pd   -0.00572   -0.00762   -0.01022
 31 Pd    0.01745   -0.01728    0.01952
 32 Pd   -0.00280   -0.01015    0.02355
 33 Pd    0.00983   -0.00278   -0.02207
 34 Pd   -0.02952   -0.01903    0.00685
 35 Pd   -0.00754    0.00624    0.01341
 36 Pd   -0.00050   -0.00189   -0.02046
 37 Pd   -0.00556    0.01685    0.02518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.390450    0.031425   10.116712    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.131321    2.220192   10.141603    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604245    3.986389   10.647630    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768957    1.864808   10.878949    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.222278    3.633580   11.607588    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453603    1.459258   11.587533    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939355    3.304670   12.565493    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142115    1.143066   12.554613    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.702685    2.899906   13.356595    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896102    0.744772   13.376295    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394157    2.576732   14.193933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607333    0.363101   14.165252    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.105218    2.201527   15.049371    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.283465    0.001349   15.078294    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783168    1.817155   15.853866    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589842    4.028982   15.836342    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484269    1.469678   16.621883    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315112    3.655460   16.580382    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216989    1.127807   17.592307    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986337    3.293164   17.555979    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901631    0.716721   18.300740    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663150    2.914906   18.266193    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583815    0.386404   19.039179    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.320215    2.587470   18.970230    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863973    4.383604   10.061263    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662851    6.621213   10.042996    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.346436    6.239554   10.696486    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.973528    5.799780   11.574705    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.756943    5.487169   12.524407    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.530565    5.137860   13.348150    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205695    4.747466   14.188084    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.677766    6.595417   15.052041    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869602    4.375608   15.063047    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.420318    6.227073   15.824024    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.143079    5.903944   16.737704    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.787263    5.481175   17.495926    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456708    5.141864   18.234174    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.059623    4.727339   18.948106    ( 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 02:58:53  -108.687723  -3.16
iter:   2 02:59:32  -111.573272  -2.61  -2.55
iter:   3 03:00:13  -108.630205  -3.08  -2.01
iter:   4 03:00:56  -108.551393  -3.93  -2.82
iter:   5 03:01:38  -108.544827c -4.61  -3.35
iter:   6 03:02:18  -108.545214c -5.28  -3.47
iter:   7 03:03:00  -108.544172c -5.31  -3.63
iter:   8 03:03:43  -108.543610c -5.81  -3.86
iter:   9 03:04:24  -108.543665c -6.10  -3.91
iter:  10 03:05:04  -108.544065c -6.07  -4.11c
iter:  11 03:05:47  -108.543447c -6.67  -4.11c
iter:  12 03:06:30  -108.543781c -6.59  -4.25c
iter:  13 03:07:10  -108.543658c -6.82  -4.36c
iter:  14 03:07:53  -108.543658c -7.14  -4.63c
iter:  15 03:08:36  -108.543592c -7.50c -4.77c

Converged after 15 iterations.

Dipole moment: (-0.191107, 0.308430, -0.009015) |e|*Ang

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

Kinetic:       -188.988749
Potential:      +28.497928
External:        +0.000000
XC:             +55.670577
Entropy (-ST):   -2.015351
Local:           -2.715672
--------------------------
Free energy:   -109.551267
Extrapolated:  -108.543592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52331    1.49357
  0   283     -0.50103    1.40477
  0   284     -0.45212    1.18274
  0   285     -0.43243    1.08615

  1   282     -0.47068    1.27068
  1   283     -0.45349    1.18933
  1   284     -0.43081    1.07812
  1   285     -0.40462    0.94736


Fermi level: -0.41516

No gap

Forces in eV/Ang:
  0 Pd   -0.01753    0.02393    0.00634
  1 Pd   -0.00574    0.02003   -0.00244
  2 Au   -0.00411   -0.00198    0.00028
  3 Pd   -0.01067   -0.00425   -0.00831
  4 Pd    0.00410   -0.01001   -0.00290
  5 Pd    0.01220    0.01643   -0.01676
  6 Pd    0.00886    0.00643    0.01734
  7 Au   -0.01024   -0.02398   -0.00264
  8 Au    0.00467   -0.01836    0.00826
  9 Pd    0.00336    0.00336    0.01963
 10 Pd    0.01226    0.00107   -0.01112
 11 Pd    0.02153    0.01577   -0.01639
 12 Pd    0.00201    0.00279    0.00605
 13 Au    0.00442   -0.00480    0.00630
 14 Pd    0.00402   -0.00150   -0.00071
 15 Pd   -0.00013   -0.01295    0.01084
 16 Pd    0.00583    0.00886    0.02350
 17 Pd    0.00321    0.00502    0.04482
 18 Pd   -0.00361   -0.00182   -0.00596
 19 Pd   -0.01170    0.00677    0.00069
 20 Pd   -0.01038    0.00037   -0.02896
 21 Pd   -0.00319   -0.00346   -0.03131
 22 Pd   -0.00025   -0.00799   -0.03521
 23 Pd   -0.00415   -0.01125   -0.01981
 24 Pd   -0.00841    0.00346    0.00123
 25 Pd   -0.00713    0.00997    0.00975
 26 Au    0.00658    0.00796   -0.01660
 27 Au    0.02824   -0.00398   -0.00204
 28 Au   -0.01202    0.00553    0.01944
 29 Au    0.01187   -0.00649   -0.00941
 30 Pd   -0.00334   -0.01388    0.00876
 31 Pd   -0.00649   -0.00276    0.02586
 32 Pd   -0.00819    0.00181    0.02872
 33 Pd    0.01752    0.00402    0.00064
 34 Pd   -0.03824   -0.03510    0.01650
 35 Pd   -0.00598    0.00921   -0.01466
 36 Pd    0.00585    0.00499   -0.02971
 37 Pd    0.00425    0.01212   -0.00661

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.388317    0.035068   10.116739    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129787    2.222926   10.143808    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.603310    3.986149   10.646085    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768147    1.865121   10.879095    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.222735    3.631833   11.606820    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454896    1.460158   11.584784    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939545    3.304771   12.568467    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.141459    1.140709   12.555256    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.702819    2.898506   13.356856    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896771    0.745558   13.378232    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395425    2.577061   14.191248    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609563    0.364685   14.160866    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.106155    2.200962   15.051326    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284765    0.000638   15.079785    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784918    1.816016   15.853213    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590663    4.027273   15.835907    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485201    1.469908   16.622361    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315437    3.655983   16.583568    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216464    1.127780   17.592174    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984798    3.294168   17.556806    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901248    0.716915   18.298738    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.662537    2.914680   18.263354    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583530    0.385570   19.036143    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.318173    2.587132   18.968512    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862311    4.385241   10.061629    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662203    6.623656   10.045575    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.347762    6.239424   10.694138    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.976417    5.799070   11.574295    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.755406    5.487334   12.526692    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.531674    5.137509   13.345390    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205229    4.746490   14.187790    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.678495    6.593616   15.055150    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869178    4.375090   15.066923    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.422455    6.226671   15.821879    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.139636    5.900986   16.739285    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786422    5.482135   17.496362    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.456552    5.142160   18.230641    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.058547    4.728994   18.949149    ( 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 03:09:39  -108.569399  -3.73
iter:   2 03:10:20  -108.924497  -3.61  -3.05
iter:   3 03:11:03  -108.545439  -3.96  -2.38
iter:   4 03:11:46  -108.545824  -4.95  -3.54
iter:   5 03:12:28  -108.545149c -5.65  -3.73
iter:   6 03:13:11  -108.545020c -5.88  -3.87
iter:   7 03:13:54  -108.545015c -6.06  -4.00
iter:   8 03:14:36  -108.544588c -6.33  -4.15c
iter:   9 03:15:19  -108.545161c -6.73  -4.07c
iter:  10 03:16:01  -108.544847c -6.66  -4.19c
iter:  11 03:16:44  -108.544742c -6.96  -4.46c
iter:  12 03:17:27  -108.544857c -7.34  -4.53c
iter:  13 03:18:08  -108.544810c -7.47c -4.64c

Converged after 13 iterations.

Dipole moment: (-0.244080, 0.148947, 0.010728) |e|*Ang

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

Kinetic:       -188.710437
Potential:      +28.270116
External:        +0.000000
XC:             +55.632200
Entropy (-ST):   -2.016051
Local:           -2.728663
--------------------------
Free energy:   -109.552836
Extrapolated:  -108.544810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52256    1.49300
  0   283     -0.49987    1.40244
  0   284     -0.45141    1.18218
  0   285     -0.43161    1.08507

  1   282     -0.46963    1.26862
  1   283     -0.45326    1.19113
  1   284     -0.43017    1.07790
  1   285     -0.40323    0.94339


Fermi level: -0.41456

No gap

Forces in eV/Ang:
  0 Pd   -0.00395    0.01269   -0.00109
  1 Pd    0.00457    0.01027   -0.00631
  2 Au   -0.00775    0.01061    0.00551
  3 Pd   -0.00984    0.00008   -0.00615
  4 Pd    0.00624    0.01009   -0.00075
  5 Pd   -0.00152    0.00989   -0.00938
  6 Pd    0.00802   -0.00259    0.01112
  7 Au    0.00355   -0.00711    0.00784
  8 Au    0.00565    0.00549    0.00277
  9 Pd   -0.00481   -0.01162    0.01350
 10 Pd    0.01282   -0.00382    0.01441
 11 Pd    0.02381   -0.00599    0.00352
 12 Pd   -0.00814    0.00010    0.00169
 13 Au   -0.01126   -0.00020    0.01134
 14 Pd   -0.00433   -0.00215    0.00023
 15 Pd    0.00237   -0.00272   -0.00408
 16 Pd    0.01053    0.00003   -0.00463
 17 Pd   -0.00089   -0.00949    0.00698
 18 Pd   -0.00643   -0.00670   -0.00416
 19 Pd   -0.00078   -0.00515    0.00554
 20 Pd   -0.00755    0.00291   -0.01683
 21 Pd   -0.00620    0.00003   -0.01623
 22 Pd   -0.00759    0.00320   -0.01697
 23 Pd    0.00019   -0.00717   -0.00277
 24 Pd    0.00792   -0.00041    0.00039
 25 Pd   -0.00637   -0.00210    0.00583
 26 Au    0.00491    0.00586   -0.00959
 27 Au   -0.00230   -0.00407    0.00545
 28 Au    0.00982   -0.00638    0.01968
 29 Au    0.00060    0.00210   -0.00058
 30 Pd    0.00247   -0.00335    0.01122
 31 Pd   -0.00262   -0.00212    0.00316
 32 Pd   -0.00377    0.00039    0.01163
 33 Pd    0.00618    0.00482   -0.01421
 34 Pd   -0.01011   -0.01428   -0.00459
 35 Pd   -0.00443    0.00515   -0.00878
 36 Pd    0.00004    0.00579   -0.01324
 37 Pd    0.00172    0.00770    0.01180

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.489    22.489   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.196    97.196   1.4% ||
Hamiltonian:                                14.941     0.111   0.0% |
 Atomic:                                     2.475     1.307   0.0% |
  XC Correction:                             1.169     1.169   0.0% |
 Calculate atomic Hamiltonians:              7.043     7.043   0.1% |
 Communicate:                                0.006     0.006   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 5.249     5.249   0.1% |
LCAO initialization:                        50.182     0.380   0.0% |
 LCAO eigensolver:                           4.260     0.001   0.0% |
  Calculate projections:                     0.021     0.021   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.585     0.585   0.0% |
  Orbital Layouts:                           0.273     0.273   0.0% |
  Potential matrix:                          3.335     3.335   0.0% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              44.527    44.527   0.7% |
 Set positions (LCAO WFS):                   1.015     0.235   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.506     0.506   0.0% |
  ST tci:                                    0.212     0.212   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.691     0.691   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                                6489.720   164.499   2.5% ||
 Davidson:                                5496.268  1027.948  15.3% |-----|
  Apply H:                                 609.300   595.926   8.9% |---|
   HMM T:                                   13.374    13.374   0.2% |
  Subspace diag:                           997.324     0.045   0.0% |
   calc_h_matrix:                          756.095   145.723   2.2% ||
    Apply H:                               610.372   594.928   8.9% |---|
     HMM T:                                 15.444    15.444   0.2% |
   diagonalize:                             15.508    15.508   0.2% |
   rotate_psi:                             225.675   225.675   3.4% ||
  calc. matrices:                         2066.286   859.173  12.8% |----|
   Apply H:                               1207.113  1179.977  17.6% |------|
    HMM T:                                  27.136    27.136   0.4% |
  diagonalize:                             407.172   407.172   6.1% |-|
  rotate_psi:                              388.239   388.239   5.8% |-|
 Density:                                  498.521     0.009   0.0% |
  Atomic density matrices:                   2.068     2.068   0.0% |
  Mix:                                     186.524   186.524   2.8% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          309.792   309.784   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              308.083     2.223   0.0% |
  Atomic:                                   56.135    31.834   0.5% |
   XC Correction:                           24.300    24.300   0.4% |
  Calculate atomic Hamiltonians:           140.503   140.503   2.1% ||
  Communicate:                               0.297     0.297   0.0% |
  Poisson:                                   1.203     1.203   0.0% |
  XC 3D grid:                              107.723   107.723   1.6% ||
 Orthonormalize:                            22.348     0.004   0.0% |
  calc_s_matrix:                             3.338     3.338   0.0% |
  inverse-cholesky:                          0.608     0.608   0.0% |
  projections:                              12.556    12.556   0.2% |
  rotate_psi_s:                              5.842     5.842   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.639    35.639   0.5% |
-------------------------------------------------------------------
Total:                                              6710.907 100.0%

Memory usage: 897.77 MiB
Date: Mon Mar 27 03:18:22 2023
