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

User:   lacmarco@node436.cluster
Date:   Mon Mar 27 07:44:24 2023
Arch:   x86_64
Pid:    40544
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: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.43 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    PPd                
        Au             Au             Pd       
                PPd    Au       Pd             
           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 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 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 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 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 Au     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 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 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:46:28  -144.541780
iter:   2 07:47:18  -139.485512  -1.30  -1.21
iter:   3 07:48:08  -146.569092  -1.50  -1.25
iter:   4 07:48:57  -131.106400  -1.46  -1.22
iter:   5 07:49:46  -123.058548  -0.67  -1.31
iter:   6 07:50:35  -118.184574  -1.49  -1.63
iter:   7 07:51:25  -115.220461  -2.14  -1.78
iter:   8 07:52:14  -113.465883  -1.96  -1.81
iter:   9 07:53:04  -113.906538  -2.38  -1.92
iter:  10 07:53:53  -112.010611  -2.24  -1.92
iter:  11 07:54:42  -111.930960  -2.80  -2.11
iter:  12 07:55:31  -111.854009c -2.96  -2.20
iter:  13 07:56:21  -111.764558c -3.51  -2.26
iter:  14 07:57:10  -112.380856  -2.97  -2.34
iter:  15 07:58:00  -111.593451  -3.06  -2.22
iter:  16 07:58:49  -111.544417  -3.52  -2.55
iter:  17 07:59:38  -111.527467c -3.88  -2.78
iter:  18 08:00:27  -111.523320c -4.25  -2.98
iter:  19 08:01:15  -111.526264c -4.28  -3.11
iter:  20 08:02:05  -111.532038c -4.62  -3.13
iter:  21 08:02:53  -111.520369c -4.93  -2.96
iter:  22 08:03:43  -111.520734c -5.41  -3.26
iter:  23 08:04:34  -111.519609c -5.33  -3.31
iter:  24 08:05:23  -111.519691c -5.54  -3.43
iter:  25 08:06:13  -111.520190c -5.87  -3.56
iter:  26 08:07:04  -111.522077c -5.35  -3.68
iter:  27 08:07:54  -111.519867c -5.67  -3.27
iter:  28 08:08:44  -111.519816c -6.06  -3.80
iter:  29 08:09:33  -111.519432c -6.69  -3.93
iter:  30 08:10:23  -111.519243c -6.53  -4.06c
iter:  31 08:11:12  -111.519139c -6.63  -4.21c
iter:  32 08:12:03  -111.518936c -6.75  -4.31c
iter:  33 08:12:53  -111.519387c -7.14  -4.55c
iter:  34 08:13:44  -111.518950c -7.57c -4.29c

Converged after 34 iterations.

Dipole moment: (-0.950222, -0.203025, 0.104678) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -180.038097
Potential:      +16.417936
External:        +0.000000
XC:             +55.995008
Entropy (-ST):   -2.167735
Local:           -2.809929
--------------------------
Free energy:   -112.602817
Extrapolated:  -111.518950

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39313    1.41186
  0   291     -0.37702    1.34285
  0   292     -0.33740    1.15786
  0   293     -0.32786    1.11102

  1   290     -0.37304    1.32515
  1   291     -0.35336    1.23455
  1   292     -0.33653    1.15363
  1   293     -0.31251    1.03471


Fermi level: -0.30556

No gap

Forces in eV/Ang:
  0 Au    0.01495   -0.11951   -0.07932
  1 Pd    0.29206    0.08482    0.12648
  2 Pd   -0.26050   -0.03846    0.02224
  3 Pd    0.00333    0.26718   -0.07922
  4 Au    0.02983    0.18262   -0.80621
  5 Pd   -0.33248   -0.01339   -0.37700
  6 Pd    0.16130    0.33465   -0.02685
  7 Au   -0.00257   -0.12023   -0.04831
  8 Pd   -0.05061    0.11796   -0.00825
  9 Au    0.13401    0.19816    0.02398
 10 Au   -0.31463   -0.08584    0.22179
 11 Pd    0.12968   -0.06424    0.31086
 12 Pd    0.12904    0.14671    0.17615
 13 Pd   -0.15441   -0.23267    0.17834
 14 Pd    0.11050    0.23470    0.15418
 15 Pd   -0.25471   -0.04485    0.09751
 16 Pd   -0.13636   -0.18151    0.14383
 17 Au    0.13563    0.06752    0.29867
 18 Pd    0.08859   -0.01545    0.43290
 19 Pd    0.21539    0.03152    0.27886
 20 Pd    0.10795    0.02784    0.07584
 21 Pd   -0.00789   -0.04600   -0.08831
 22 Pd    0.04039    0.02165   -0.10507
 23 Pd   -0.06582   -0.05930   -0.15578
 24 Pd    0.03698   -0.15017    0.25886
 25 Pd    0.08522   -0.15941   -0.14396
 26 Au    0.12471   -0.01304   -0.61523
 27 Pd   -0.08681   -0.22014   -0.10249
 28 Pd   -0.14427   -0.39642   -0.03726
 29 Pd   -0.03146   -0.09340    0.18052
 30 Pd    0.28851    0.34839    0.07663
 31 Au   -0.07144   -0.09129    0.20310
 32 Pd   -0.10005   -0.10135   -0.07377
 33 Pd    0.10329    0.14465   -0.02428
 34 Pd    0.16134    0.12015    0.12050
 35 Pd   -0.03535   -0.05976    0.34303
 36 Pd   -0.07352   -0.02531    0.01740
 37 Pd   -0.03915    0.11213   -0.33606
 38 Pd   -0.23968   -0.10308   -0.61177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.281144   -0.011951   10.061082    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103687    2.206694   10.081662    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.561350    4.026209   10.890463    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792901    1.858561   10.880317    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282631    3.681948   11.626844    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451568    1.464136   11.669764    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.988027    3.330783   12.524004    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.176808    1.087083   12.521859    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684923    2.942745   13.345090    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.908552    0.752554   13.348313    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.350769    2.555996   14.187319    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600368    0.359945   14.196226    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087386    2.212883   15.001980    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.264208   -0.023267   15.002199    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803618    1.855314   15.819009    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561929    4.025570   15.813342    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471180    1.447324   16.637199    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.293212    3.670439   16.652682    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185924    1.097561   17.485331    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993437    3.300470   17.469927    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905946    0.735521   18.268850    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689195    2.926349   18.252435    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591439    0.368534   19.069984    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375651    2.558651   19.064913    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873012    4.381407   10.094900    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672668    6.578695   10.054618    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.394703    6.226964   10.826717    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.065800    5.839884   11.697215    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752303    5.455887   12.522964    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481671    5.119821   13.363967    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205916    4.797632   14.172803    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.657002    6.585507   15.004676    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859309    4.386289   14.976988    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392562    6.242733   15.801162    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090615    5.873913   16.634866    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.763196    5.489554   17.476344    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477464    5.126630   18.263007    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.173150    4.774006   19.046885    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.947930    6.950696   19.019315    ( 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 08:15:00  -127.758997  -1.34
iter:   2 08:15:52  -203.634642  -0.69  -1.61
iter:   3 08:16:45  -121.679847  -1.41  -1.23
iter:   4 08:17:38  -113.542294  -1.91  -1.82
iter:   5 08:18:31  -112.323585  -2.50  -2.17
iter:   6 08:19:23  -112.408408  -3.05  -2.33
iter:   7 08:20:16  -111.980302  -2.83  -2.28
iter:   8 08:21:09  -111.849897  -3.86  -2.49
iter:   9 08:22:14  -111.827141c -3.59  -2.67
iter:  10 08:23:15  -111.805822c -3.92  -2.77
iter:  11 08:24:07  -111.801086c -4.30  -2.93
iter:  12 08:24:59  -111.804234c -4.64  -3.02
iter:  13 08:25:52  -111.801655c -4.90  -2.95
iter:  14 08:26:45  -111.793624c -4.52  -3.07
iter:  15 08:27:37  -111.794060c -4.75  -3.29
iter:  16 08:28:29  -111.793436c -5.50  -3.41
iter:  17 08:29:20  -111.793515c -5.17  -3.46
iter:  18 08:30:12  -111.792722c -5.46  -3.66
iter:  19 08:31:05  -111.794172c -5.57  -3.83
iter:  20 08:31:57  -111.792772c -6.25  -3.76
iter:  21 08:32:50  -111.793238c -6.33  -3.95
iter:  22 08:33:42  -111.792938c -6.24  -4.04c
iter:  23 08:34:34  -111.792917c -6.88  -4.23c
iter:  24 08:35:27  -111.792807c -6.82  -4.30c
iter:  25 08:36:19  -111.793036c -7.05  -4.33c
iter:  26 08:37:12  -111.792871c -7.11  -4.50c
iter:  27 08:38:04  -111.793138c -7.17  -4.51c
iter:  28 08:38:55  -111.793034c -7.72c -4.66c

Converged after 28 iterations.

Dipole moment: (-0.179560, 1.956959, -0.147364) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -186.425012
Potential:      +21.795841
External:        +0.000000
XC:             +56.732983
Entropy (-ST):   -2.160596
Local:           -2.816548
--------------------------
Free energy:   -112.873331
Extrapolated:  -111.793034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40133    1.41736
  0   291     -0.38171    1.33318
  0   292     -0.34212    1.14733
  0   293     -0.33033    1.08926

  1   290     -0.38068    1.32858
  1   291     -0.36001    1.23350
  1   292     -0.33703    1.12235
  1   293     -0.31699    1.02275


Fermi level: -0.31243

No gap

Forces in eV/Ang:
  0 Au    0.04957   -0.08115   -0.01992
  1 Pd    0.21198   -0.03417    0.07662
  2 Pd   -0.03626    0.04988    0.00677
  3 Pd   -0.02811    0.04949   -0.05107
  4 Au   -0.10408   -0.08663   -0.27168
  5 Pd   -0.05915    0.01566   -0.14846
  6 Pd   -0.14855   -0.00817    0.08252
  7 Au   -0.09728    0.07197    0.09173
  8 Pd    0.02484   -0.02229    0.02928
  9 Au    0.06715   -0.06577    0.00390
 10 Au    0.12380    0.04846   -0.07051
 11 Pd   -0.06234   -0.06302   -0.06753
 12 Pd   -0.07190    0.01301    0.08380
 13 Pd    0.10634    0.04405    0.06313
 14 Pd   -0.02757    0.02869    0.04378
 15 Pd   -0.04443    0.03234    0.11857
 16 Pd    0.05382   -0.01002    0.10070
 17 Au    0.02595   -0.01879   -0.08908
 18 Pd    0.16049    0.08610    0.15818
 19 Pd    0.12365    0.01925    0.21546
 20 Pd    0.07588   -0.01439    0.07755
 21 Pd    0.01555   -0.01156    0.05676
 22 Pd   -0.07885    0.01810   -0.01833
 23 Pd   -0.08275   -0.00113   -0.03991
 24 Pd    0.00782   -0.02377    0.00914
 25 Pd    0.05692   -0.06341   -0.03338
 26 Au   -0.04728    0.05402   -0.28616
 27 Pd   -0.08963    0.05363   -0.11041
 28 Pd    0.04418    0.08179    0.05249
 29 Pd    0.10753    0.01131   -0.04538
 30 Pd   -0.05763   -0.08055    0.00258
 31 Au   -0.06259    0.02946    0.04715
 32 Pd   -0.01914   -0.02561    0.09995
 33 Pd   -0.02163   -0.03972    0.02855
 34 Pd    0.10781   -0.03168   -0.05352
 35 Pd    0.03577   -0.05398    0.22646
 36 Pd   -0.07864    0.01426   -0.00661
 37 Pd   -0.02873    0.08046   -0.10412
 38 Pd   -0.15960   -0.06294   -0.24963

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.287653   -0.024865   10.056724    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136945    2.204468   10.094181    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.550657    4.031487   10.891832    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789490    1.871056   10.872095    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270419    3.675534   11.573956    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436324    1.465762   11.642374    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973419    3.337721   12.533610    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.164670    1.093161   12.532098    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686804    2.942781   13.348529    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.920073    0.749098   13.349366    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.358661    2.559973   14.183837    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595710    0.350595   14.195231    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081526    2.217984   15.016570    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273740   -0.023328   15.014275    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802821    1.864453   15.828109    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.550359    4.028519   15.830379    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474621    1.441765   16.653119    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.299656    3.669711   16.648722    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207954    1.107883   17.515257    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013907    3.303609   17.503302    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917932    0.734397   18.280280    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690938    2.923821   18.257383    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582610    0.371296   19.065212    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.363813    2.557101   19.056257    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874862    4.374887   10.102186    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681760    6.567034   10.047052    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.391798    6.233361   10.776570    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052610    5.841311   11.681073    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754359    5.456620   12.528595    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494273    5.119005   13.362624    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205618    4.795912   14.174945    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.647535    6.586995   15.015356    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854556    4.380701   14.987644    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.392332    6.241240   15.804130    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.107834    5.872836   16.631086    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766797    5.481433   17.512611    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.465954    5.127798   18.262599    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.168653    4.786660   19.025972    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.922420    6.940433   18.973784    ( 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 08:40:13  -118.234999  -1.82
iter:   2 08:41:06  -159.610413  -1.13  -1.81
iter:   3 08:41:59  -117.042379  -1.78  -1.40
iter:   4 08:42:51  -112.432557  -2.24  -1.98
iter:   5 08:43:43  -112.006898  -2.95  -2.42
iter:   6 08:44:35  -112.042956  -3.56  -2.63
iter:   7 08:45:40  -111.910050c -3.70  -2.60
iter:   8 08:46:32  -111.907400c -4.40  -2.90
iter:   9 08:47:25  -111.898139c -4.26  -2.93
iter:  10 08:48:18  -111.892425c -4.51  -3.09
iter:  11 08:49:11  -111.890303c -4.88  -3.21
iter:  12 08:50:04  -111.897721c -4.82  -3.32
iter:  13 08:50:57  -111.887824c -5.02  -3.06
iter:  14 08:51:50  -111.887097c -5.23  -3.55
iter:  15 08:52:42  -111.887070c -5.64  -3.59
iter:  16 08:53:35  -111.886835c -5.98  -3.72
iter:  17 08:54:27  -111.887142c -5.79  -3.81
iter:  18 08:55:20  -111.887075c -6.27  -4.00
iter:  19 08:56:13  -111.886731c -6.40  -4.12c
iter:  20 08:57:05  -111.887347c -6.59  -4.23c
iter:  21 08:57:57  -111.886754c -6.72  -4.12c
iter:  22 08:58:49  -111.886788c -7.15  -4.47c
iter:  23 08:59:41  -111.886814c -7.43c -4.54c

Converged after 23 iterations.

Dipole moment: (0.365354, 2.997695, -0.269000) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -188.775458
Potential:      +23.631817
External:        +0.000000
XC:             +57.157335
Entropy (-ST):   -2.146050
Local:           -2.827483
--------------------------
Free energy:   -112.959839
Extrapolated:  -111.886814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40973    1.42089
  0   291     -0.39020    1.33737
  0   292     -0.34573    1.12808
  0   293     -0.33723    1.08608

  1   290     -0.38983    1.33572
  1   291     -0.36506    1.22168
  1   292     -0.34327    1.11596
  1   293     -0.32323    1.01628


Fermi level: -0.31997

No gap

Forces in eV/Ang:
  0 Au    0.08806   -0.02284    0.03289
  1 Pd    0.08314   -0.09836    0.04376
  2 Pd    0.01734    0.05701    0.00687
  3 Pd   -0.00449   -0.01384    0.02020
  4 Au   -0.07878   -0.04099   -0.13924
  5 Pd    0.02340    0.01299   -0.05091
  6 Pd   -0.10359   -0.04107    0.09395
  7 Au   -0.01719    0.00911   -0.00421
  8 Pd    0.03103   -0.01472    0.03719
  9 Au   -0.04011   -0.04163   -0.01957
 10 Au   -0.01155    0.00947   -0.06391
 11 Pd    0.02968    0.01874   -0.08907
 12 Pd    0.02202   -0.05125    0.05671
 13 Pd    0.01655    0.05951   -0.00099
 14 Pd   -0.03627   -0.07035   -0.00019
 15 Pd    0.05543    0.01166    0.00204
 16 Pd    0.07535    0.01394   -0.06719
 17 Au   -0.01290   -0.01926   -0.05695
 18 Pd    0.14527    0.10840    0.03672
 19 Pd    0.01317    0.01081    0.13255
 20 Pd    0.02815   -0.02979    0.04974
 21 Pd    0.02471   -0.01344    0.10606
 22 Pd   -0.09790   -0.01060    0.01043
 23 Pd   -0.03680    0.05725   -0.00200
 24 Pd   -0.00630    0.04449   -0.00602
 25 Pd   -0.04375    0.01972    0.02284
 26 Au   -0.02473    0.00350   -0.13913
 27 Pd   -0.07386    0.05124   -0.02679
 28 Pd    0.01078    0.11061    0.05123
 29 Pd    0.05539    0.00704   -0.07124
 30 Pd   -0.05297   -0.04607   -0.07198
 31 Au    0.02764    0.01181    0.04250
 32 Pd    0.01980   -0.00313    0.07997
 33 Pd   -0.03056   -0.04301    0.00008
 34 Pd    0.01609   -0.07559   -0.17281
 35 Pd    0.04929    0.00545    0.10987
 36 Pd   -0.00195   -0.00266    0.00854
 37 Pd   -0.06744    0.02121   -0.03154
 38 Pd   -0.09189   -0.00557    0.01433

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.303837   -0.035044   10.058923    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166648    2.189836   10.107528    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.545322    4.041628   10.893740    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787571    1.877706   10.870898    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.254202    3.669628   11.520418    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.429110    1.468160   11.618519    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954507    3.339140   12.551221    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.157437    1.095002   12.534558    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691498    2.942339   13.355401    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.920291    0.744443   13.347126    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.355041    2.561606   14.176114    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600499    0.348980   14.185942    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084678    2.214277   15.033441    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277497   -0.017776   15.021382    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798646    1.860677   15.833851    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.550629    4.030730   15.838577    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485391    1.439044   16.650983    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.302169    3.667514   16.643063    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.239867    1.128154   17.538740    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026902    3.306927   17.540430    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928400    0.729830   18.293360    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695264    2.920106   18.274164    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564891    0.371037   19.063416    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352718    2.564398   19.050320    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875154    4.376972   10.107954    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679763    6.563247   10.045516    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.388818    6.236100   10.726996    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034999    5.846344   11.669337    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754579    5.467808   12.537999    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507021    5.118352   13.353947    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.201788    4.793523   14.165876    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.647130    6.587971   15.028990    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.854280    4.376574   15.002785    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389135    6.236291   15.804885    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119232    5.862669   16.604992    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775172    5.478307   17.548325    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460212    5.127442   18.264023    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.156018    4.796378   19.008146    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.895083    6.934150   18.949542    ( 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 09:01:01  -114.117464  -1.96
iter:   2 09:01:54  -131.665142  -1.61  -2.04
iter:   3 09:02:47  -113.666716  -2.14  -1.62
iter:   4 09:03:41  -112.032203  -2.65  -2.17
iter:   5 09:04:35  -111.983142  -3.37  -2.72
iter:   6 09:05:28  -111.982618c -3.98  -2.81
iter:   7 09:06:24  -111.950624c -4.49  -2.84
iter:   8 09:07:20  -111.945202c -4.16  -3.05
iter:   9 09:08:16  -111.943950c -4.72  -3.23
iter:  10 09:09:13  -111.941027c -5.07  -3.31
iter:  11 09:10:10  -111.940675c -5.27  -3.43
iter:  12 09:11:06  -111.940131c -5.26  -3.56
iter:  13 09:12:01  -111.940020c -5.61  -3.72
iter:  14 09:12:58  -111.940828c -5.79  -3.83
iter:  15 09:13:54  -111.939662c -6.22  -3.90
iter:  16 09:14:50  -111.940157c -6.23  -3.88
iter:  17 09:15:47  -111.940029c -6.38  -4.06c
iter:  18 09:16:43  -111.940075c -6.57  -4.13c
iter:  19 09:17:39  -111.939890c -6.78  -4.19c
iter:  20 09:18:35  -111.939841c -7.07  -4.34c
iter:  21 09:19:31  -111.940224c -7.03  -4.43c
iter:  22 09:20:28  -111.939841c -7.18  -4.37c
iter:  23 09:21:25  -111.939966c -7.56c -4.70c

Converged after 23 iterations.

Dipole moment: (0.701683, 3.364871, -0.315060) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.638362
Potential:      +25.980684
External:        +0.000000
XC:             +57.595520
Entropy (-ST):   -2.127855
Local:           -2.813880
--------------------------
Free energy:   -113.003893
Extrapolated:  -111.939966

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42145    1.42785
  0   291     -0.40151    1.34309
  0   292     -0.35304    1.11471
  0   293     -0.34760    1.08780

  1   290     -0.40165    1.34369
  1   291     -0.37375    1.21533
  1   292     -0.35258    1.11243
  1   293     -0.33029    1.00145


Fermi level: -0.33000

No gap

Forces in eV/Ang:
  0 Au    0.03522    0.01173    0.00191
  1 Pd   -0.02270   -0.05616   -0.00143
  2 Pd   -0.00323    0.03576    0.00047
  3 Pd    0.04197   -0.01555    0.07146
  4 Au    0.01261   -0.02506   -0.03699
  5 Pd    0.04381    0.00345   -0.00434
  6 Pd   -0.00858    0.00022    0.02946
  7 Au   -0.02672    0.02938    0.01147
  8 Pd   -0.04591    0.01332    0.00702
  9 Au   -0.00904   -0.02246   -0.01255
 10 Au    0.03511    0.01514   -0.07162
 11 Pd   -0.00914    0.02436   -0.07849
 12 Pd    0.01182   -0.02983    0.00603
 13 Pd    0.02193    0.03798   -0.05053
 14 Pd    0.02352   -0.05901    0.01682
 15 Pd    0.04215   -0.02608   -0.01994
 16 Pd    0.02519    0.00140   -0.04088
 17 Au   -0.01017   -0.02051   -0.06077
 18 Pd    0.01902    0.02853    0.01415
 19 Pd   -0.01465    0.02923    0.05428
 20 Pd   -0.01321   -0.00947    0.04607
 21 Pd    0.01277   -0.01129    0.05403
 22 Pd   -0.01064   -0.01223   -0.02164
 23 Pd    0.00286    0.02357    0.01685
 24 Pd   -0.02439    0.02505    0.04407
 25 Pd   -0.02535    0.02649    0.03071
 26 Au   -0.00697   -0.00118   -0.02794
 27 Pd   -0.03389   -0.00241    0.01675
 28 Pd   -0.03923    0.01372    0.05711
 29 Pd    0.00231    0.03594   -0.06792
 30 Pd   -0.03824   -0.03943   -0.07804
 31 Au    0.03357   -0.04295    0.02069
 32 Pd    0.05510   -0.00258    0.03482
 33 Pd    0.02188   -0.01556   -0.04219
 34 Pd   -0.02142   -0.01056   -0.05583
 35 Pd    0.00111    0.03590    0.00859
 36 Pd    0.02293   -0.01496    0.02932
 37 Pd   -0.05416   -0.00422    0.01287
 38 Pd   -0.05241    0.03226    0.06832

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.312405   -0.037247   10.058930    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.173961    2.179605   10.111701    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541910    4.048743   10.894396    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792324    1.879137   10.878895    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251444    3.665128   11.496867    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.430762    1.469214   11.609172    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948634    3.341235   12.559497    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151281    1.099409   12.537403    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686490    2.944373   13.358024    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.920732    0.740879   13.345217    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.358628    2.564021   14.165596    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600247    0.350694   14.174748    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086704    2.210620   15.039670    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281552   -0.012467   15.018017    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801145    1.853890   15.838611    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.554201    4.027925   15.839643    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490754    1.437531   16.647263    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.302434    3.664545   16.634583    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.251292    1.136958   17.549722    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.030357    3.311823   17.559250    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930341    0.727647   18.303395    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697952    2.917480   18.284812    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559166    0.369734   19.059418    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349454    2.568605   19.049945    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872339    4.379525   10.116435    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677229    6.564257   10.047989    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.387427    6.237090   10.706325    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025420    5.846472   11.667208    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749242    5.470643   12.547785    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511052    5.122516   13.343793    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196943    4.788871   14.154326    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.650254    6.582421   15.036173    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860607    4.374516   15.011208    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391652    6.233585   15.799754    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.120983    5.859514   16.592436    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777257    5.481353   17.561400    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.460657    5.125453   18.268149    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.145823    4.799418   19.003039    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.879400    6.935728   18.947027    ( 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 09:22:47  -112.201667  -2.59
iter:   2 09:23:43  -114.634024  -2.60  -2.51
iter:   3 09:24:39  -112.100598  -2.94  -2.04
iter:   4 09:25:35  -111.973401  -3.68  -2.65
iter:   5 09:26:31  -111.961750c -4.25  -3.11
iter:   6 09:27:26  -111.961378c -4.87  -3.19
iter:   7 09:28:22  -111.956801c -4.85  -3.32
iter:   8 09:29:19  -111.956193c -5.20  -3.51
iter:   9 09:30:15  -111.957135c -5.52  -3.64
iter:  10 09:31:11  -111.955480c -5.70  -3.76
iter:  11 09:32:07  -111.956128c -5.91  -3.75
iter:  12 09:33:04  -111.956030c -6.20  -4.02c
iter:  13 09:34:01  -111.956128c -6.44  -4.11c
iter:  14 09:35:00  -111.955896c -6.44  -4.21c
iter:  15 09:36:00  -111.956225c -6.88  -4.22c
iter:  16 09:37:00  -111.955870c -7.03  -4.27c
iter:  17 09:37:59  -111.956073c -7.25  -4.43c
iter:  18 09:38:58  -111.955910c -7.32  -4.44c
iter:  19 09:39:57  -111.955909c -7.62c -4.58c

Converged after 19 iterations.

Dipole moment: (0.787447, 3.162735, -0.293711) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.533165
Potential:      +26.677128
External:        +0.000000
XC:             +57.765801
Entropy (-ST):   -2.120748
Local:           -2.805300
--------------------------
Free energy:   -113.016283
Extrapolated:  -111.955909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42544    1.42534
  0   291     -0.40685    1.34630
  0   292     -0.35706    1.11182
  0   293     -0.35374    1.09542

  1   290     -0.40681    1.34613
  1   291     -0.37810    1.21414
  1   292     -0.35749    1.11394
  1   293     -0.33319    0.99292


Fermi level: -0.33460

No gap

Forces in eV/Ang:
  0 Au    0.00398    0.01633    0.00617
  1 Pd   -0.01839   -0.01764   -0.01086
  2 Pd   -0.00851    0.00962    0.00776
  3 Pd    0.01496    0.00949    0.04484
  4 Au    0.02064    0.00167   -0.01540
  5 Pd    0.03104    0.00649    0.01003
  6 Pd    0.01472   -0.01864   -0.00811
  7 Au    0.01942   -0.00491   -0.01385
  8 Pd   -0.00700    0.01175    0.00700
  9 Au   -0.03526   -0.00463    0.00989
 10 Au   -0.02411    0.02673   -0.04499
 11 Pd    0.00675    0.03353   -0.03876
 12 Pd    0.04583   -0.01704    0.00081
 13 Pd   -0.00593   -0.00451   -0.01667
 14 Pd    0.01029   -0.02887    0.02625
 15 Pd    0.03560   -0.03122   -0.00953
 16 Pd    0.00983    0.00360   -0.03412
 17 Au    0.00004   -0.00349   -0.01772
 18 Pd   -0.03205   -0.01592   -0.00169
 19 Pd   -0.01580    0.01990   -0.00243
 20 Pd   -0.01657   -0.00334    0.01110
 21 Pd   -0.00142    0.00361   -0.00091
 22 Pd    0.01418   -0.00666   -0.03054
 23 Pd    0.01984    0.00389    0.00454
 24 Pd   -0.02497   -0.00512    0.04431
 25 Pd   -0.01599    0.01683    0.04066
 26 Au    0.00879   -0.01140    0.00796
 27 Pd    0.00514    0.00006    0.00654
 28 Pd   -0.02678    0.00599    0.01989
 29 Pd   -0.02298    0.00420   -0.04488
 30 Pd    0.00853    0.00346   -0.03321
 31 Au    0.02543   -0.01372    0.01419
 32 Pd    0.00356   -0.00994    0.03033
 33 Pd    0.02026   -0.00951   -0.02989
 34 Pd   -0.01407    0.00501    0.00383
 35 Pd   -0.01379    0.02754   -0.01787
 36 Pd    0.01219   -0.01402   -0.00508
 37 Pd   -0.03032   -0.01367    0.00795
 38 Pd   -0.01934    0.02439    0.04824

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.315128   -0.035911   10.059693    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.174000    2.174711   10.111509    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.540026    4.051906   10.895570    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795265    1.880735   10.886438    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.253014    3.663771   11.488736    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.435163    1.470381   11.607903    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948411    3.339034   12.560756    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.151924    1.100220   12.536722    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684535    2.946199   13.359679    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.916465    0.739008   13.346058    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.357132    2.568344   14.156804    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600680    0.355218   14.166561    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092716    2.207507   15.041470    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282324   -0.011449   15.015204    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802879    1.848509   15.843228    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559647    4.023378   15.839112    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493616    1.437729   16.642312    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.302521    3.663262   16.629675    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.250428    1.137329   17.552468    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.029506    3.315625   17.564090    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928894    0.726623   18.307482    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698471    2.917316   18.287494    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559307    0.368629   19.054497    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350953    2.570126   19.050386    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868438    4.379454   10.124047    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674757    6.566513   10.053809    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.387945    6.236092   10.701703    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023515    5.846898   11.667147    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.744802    5.472716   12.552927    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509502    5.124163   13.335247    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196451    4.787616   14.147259    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.654063    6.579522   15.039760    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.862547    4.372701   15.017615    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394716    6.231438   15.794803    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.119923    5.859213   16.589696    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.776127    5.485454   17.562884    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462050    5.123244   18.268418    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139397    4.798628   19.002663    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.872678    6.939068   18.952041    ( 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 09:41:24  -112.139854  -3.09
iter:   2 09:42:23  -116.086827  -2.53  -2.52
iter:   3 09:43:23  -112.111624  -2.99  -1.94
iter:   4 09:44:22  -111.973446  -3.77  -2.70
iter:   5 09:45:21  -111.962908c -4.44  -3.25
iter:   6 09:46:22  -111.963296c -5.20  -3.45
iter:   7 09:47:21  -111.962081c -5.21  -3.59
iter:   8 09:48:20  -111.961450c -5.71  -3.80
iter:   9 09:49:19  -111.961785c -6.05  -3.83
iter:  10 09:50:19  -111.961656c -6.15  -4.04c
iter:  11 09:51:18  -111.961726c -6.51  -4.17c
iter:  12 09:52:17  -111.961723c -6.57  -4.24c
iter:  13 09:53:16  -111.961496c -6.92  -4.30c
iter:  14 09:54:15  -111.961753c -7.17  -4.50c
iter:  15 09:55:14  -111.961517c -7.21  -4.41c
iter:  16 09:56:12  -111.961527c -7.59c -4.69c

Converged after 16 iterations.

Dipole moment: (0.661913, 2.869514, -0.260349) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -192.570544
Potential:      +26.703171
External:        +0.000000
XC:             +57.766368
Entropy (-ST):   -2.120136
Local:           -2.800454
--------------------------
Free energy:   -113.021595
Extrapolated:  -111.961527

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42535    1.42123
  0   291     -0.40830    1.34866
  0   292     -0.35852    1.11451
  0   293     -0.35456    1.09492

  1   290     -0.40732    1.34436
  1   291     -0.37959    1.21690
  1   292     -0.35849    1.11436
  1   293     -0.33322    0.98851


Fermi level: -0.33551

No gap

Forces in eV/Ang:
  0 Au   -0.01089    0.00316   -0.00482
  1 Pd    0.00265   -0.00210   -0.01591
  2 Pd   -0.00599    0.00131    0.00105
  3 Pd    0.00202    0.00267    0.02047
  4 Au    0.01737    0.01418   -0.01429
  5 Pd    0.00397    0.00169   -0.00599
  6 Pd    0.00899   -0.00283    0.00190
  7 Au    0.00542   -0.00042    0.00182
  8 Pd   -0.01622    0.00587    0.01368
  9 Au    0.00246    0.00382    0.01973
 10 Au    0.01044    0.00912   -0.01676
 11 Pd   -0.00225    0.00809   -0.01461
 12 Pd    0.00393   -0.00016    0.00561
 13 Pd   -0.00670   -0.00032    0.00070
 14 Pd    0.01135   -0.00277    0.01550
 15 Pd    0.00208   -0.00977   -0.00327
 16 Pd    0.00519   -0.00019   -0.02099
 17 Au    0.02043   -0.00790   -0.01099
 18 Pd   -0.02324   -0.01501   -0.00407
 19 Pd   -0.01007    0.00252   -0.00062
 20 Pd   -0.00654    0.00282    0.00953
 21 Pd   -0.00451    0.00656   -0.00805
 22 Pd    0.00462    0.00116   -0.02677
 23 Pd    0.00810   -0.00184   -0.00333
 24 Pd   -0.01621   -0.00254    0.02246
 25 Pd    0.00132   -0.00337    0.02271
 26 Au    0.00957    0.00330    0.00980
 27 Pd    0.00648   -0.00048   -0.00555
 28 Pd   -0.01894   -0.01484    0.01779
 29 Pd   -0.00557    0.00841   -0.02029
 30 Pd    0.01534    0.01193   -0.01391
 31 Au    0.00211   -0.01688    0.01228
 32 Pd   -0.00315   -0.00715    0.01292
 33 Pd    0.01606   -0.00524   -0.02775
 34 Pd   -0.00375    0.00847    0.02014
 35 Pd   -0.00843    0.00674   -0.00341
 36 Pd   -0.00714   -0.00325   -0.01406
 37 Pd   -0.00926   -0.00588    0.00328
 38 Pd   -0.00931    0.00725    0.02127

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.486    18.486   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     96.821    96.821   1.2% |
Hamiltonian:                                14.445     0.081   0.0% |
 Atomic:                                     1.954     0.617   0.0% |
  XC Correction:                             1.337     1.337   0.0% |
 Calculate atomic Hamiltonians:              7.414     7.414   0.1% |
 Communicate:                                0.073     0.073   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 4.862     4.862   0.1% |
LCAO initialization:                        65.012     0.403   0.0% |
 LCAO eigensolver:                           5.473     0.001   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.739     0.739   0.0% |
  Orbital Layouts:                           0.332     0.332   0.0% |
  Potential matrix:                          4.273     4.273   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              57.676    57.676   0.7% |
 Set positions (LCAO WFS):                   1.460     0.412   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.645     0.645   0.0% |
  ST tci:                                    0.309     0.309   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.477     0.477   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                7692.517   154.902   2.0% ||
 Davidson:                                6697.635  1410.777  17.8% |------|
  Apply H:                                 542.368   532.338   6.7% |--|
   HMM T:                                   10.030    10.030   0.1% |
  Subspace diag:                          1114.208     0.038   0.0% |
   calc_h_matrix:                          767.912   211.253   2.7% ||
    Apply H:                               556.660   545.552   6.9% |--|
     HMM T:                                 11.107    11.107   0.1% |
   diagonalize:                             21.479    21.479   0.3% |
   rotate_psi:                             324.778   324.778   4.1% |-|
  calc. matrices:                         2426.079  1327.682  16.8% |------|
   Apply H:                               1098.397  1077.615  13.6% |----|
    HMM T:                                  20.783    20.783   0.3% |
  diagonalize:                             560.452   560.452   7.1% |--|
  rotate_psi:                              643.752   643.752   8.1% |--|
 Density:                                  489.832     0.007   0.0% |
  Atomic density matrices:                   1.534     1.534   0.0% |
  Mix:                                     192.061   192.061   2.4% ||
  Multipole moments:                         0.149     0.149   0.0% |
  Pseudo density:                          296.081   296.074   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              323.974     1.753   0.0% |
  Atomic:                                   48.608    18.575   0.2% |
   XC Correction:                           30.033    30.033   0.4% |
  Calculate atomic Hamiltonians:           161.939   161.939   2.0% ||
  Communicate:                               0.312     0.312   0.0% |
  Poisson:                                   1.268     1.268   0.0% |
  XC 3D grid:                              110.094   110.094   1.4% ||
 Orthonormalize:                            26.175     0.003   0.0% |
  calc_s_matrix:                             4.521     4.521   0.1% |
  inverse-cholesky:                          0.455     0.455   0.0% |
  projections:                              14.166    14.166   0.2% |
  rotate_psi_s:                              7.030     7.030   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.720    37.720   0.5% |
-------------------------------------------------------------------
Total:                                              7925.512 100.0%

Memory usage: 921.34 MiB
Date: Mon Mar 27 09:56:30 2023
