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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 04:34:03 2023
Arch:   x86_64
Pid:    89461
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.71 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Au      Au     Pd                
        Pd             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   Au     Au                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Pd             Au             Pd       
                APd    Pd       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 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 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 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 Au     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 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 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 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 Au     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 Au     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 04:35:58  -143.837982
iter:   2 04:36:38  -133.657035  -1.33  -1.21
iter:   3 04:37:18  -128.352265  -1.44  -1.27
iter:   4 04:37:59  -145.434760  -0.73  -1.33
iter:   5 04:38:40  -118.278323  -1.16  -1.38
iter:   6 04:39:21  -113.011100  -1.93  -1.76
iter:   7 04:40:01  -112.091807  -2.06  -1.83
iter:   8 04:40:41  -114.325466  -2.11  -1.93
iter:   9 04:41:22  -112.092559  -2.67  -1.96
iter:  10 04:42:03  -111.663297  -2.96  -2.12
iter:  11 04:42:44  -111.707951  -2.93  -2.16
iter:  12 04:43:24  -111.806661c -3.09  -2.23
iter:  13 04:43:57  -111.271168  -2.77  -2.21
iter:  14 04:44:28  -111.257443  -3.28  -2.43
iter:  15 04:44:59  -111.194662c -3.79  -2.55
iter:  16 04:45:30  -111.154703c -3.53  -2.64
iter:  17 04:46:01  -111.156195c -3.99  -2.80
iter:  18 04:46:32  -111.152384c -4.07  -2.87
iter:  19 04:47:03  -111.140649c -4.47  -2.87
iter:  20 04:47:34  -111.146120c -4.49  -3.16
iter:  21 04:48:05  -111.141357c -5.02  -3.16
iter:  22 04:48:36  -111.141178c -5.36  -3.35
iter:  23 04:49:06  -111.140688c -5.54  -3.52
iter:  24 04:49:37  -111.140442c -5.64  -3.68
iter:  25 04:50:08  -111.140397c -6.42  -3.74
iter:  26 04:50:39  -111.140350c -6.43  -3.81
iter:  27 04:51:10  -111.140648c -5.96  -3.86
iter:  28 04:51:41  -111.140569c -6.52  -3.99
iter:  29 04:52:12  -111.140776c -6.45  -3.98
iter:  30 04:52:43  -111.140755c -6.98  -4.15c
iter:  31 04:53:15  -111.140761c -7.10  -4.24c
iter:  32 04:53:45  -111.140705c -6.89  -4.19c
iter:  33 04:54:16  -111.140632c -7.13  -4.38c
iter:  34 04:54:47  -111.140643c -7.25  -4.55c
iter:  35 04:55:18  -111.140595c -7.77c -4.49c

Converged after 35 iterations.

Dipole moment: (0.631937, 1.085782, -0.209957) |e|*Ang

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

Kinetic:       -178.551626
Potential:      +18.808552
External:        +0.000000
XC:             +52.239487
Entropy (-ST):   -2.102755
Local:           -2.585631
--------------------------
Free energy:   -112.191973
Extrapolated:  -111.140595

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.38260    1.40924
  0   288     -0.36496    1.33325
  0   289     -0.32779    1.15928
  0   290     -0.31539    1.09828

  1   287     -0.38310    1.41131
  1   288     -0.34833    1.25742
  1   289     -0.34027    1.21941
  1   290     -0.30964    1.06975


Fermi level: -0.29567

No gap

Forces in eV/Ang:
  0 Pd    0.24987    0.02630    0.59389
  1 Pd    0.20369   -0.08169    0.38293
  2 Au   -0.17545   -0.13145   -0.69823
  3 Pd   -0.10572   -0.00300    0.10821
  4 Au    0.38708   -0.05965   -0.90492
  5 Pd   -0.13542   -0.34313   -0.33022
  6 Pd    0.11640    0.05457   -0.15510
  7 Pd    0.02192   -0.28286   -0.32272
  8 Pd   -0.33069   -0.25154    0.13739
  9 Pd    0.11229    0.16910   -0.28725
 10 Au   -0.21326   -0.34383    0.28878
 11 Pd    0.07962    0.10985   -0.10935
 12 Au    0.13329    0.15305    0.00949
 13 Pd   -0.22237   -0.28182   -0.01459
 14 Pd    0.15184    0.32612   -0.01409
 15 Pd   -0.25219   -0.25969    0.29231
 16 Pd    0.13094    0.19163   -0.05468
 17 Pd    0.06689   -0.07228    0.36878
 18 Pd    0.06846    0.16118    0.36400
 19 Pd    0.10059    0.06106    0.32158
 20 Pd   -0.10802    0.14452    0.18560
 21 Pd   -0.06423    0.08154   -0.15036
 22 Au   -0.25154    0.22059    0.52042
 23 Pd    0.07077    0.22928   -0.27117
 24 Pd   -0.09747    0.03212    0.22812
 25 Pd   -0.09329    0.13385    0.08150
 26 Pd    0.07173    0.34481   -0.17078
 27 Pd   -0.01161    0.03296   -0.24931
 28 Pd   -0.38649    0.03072   -0.06507
 29 Au   -0.03362    0.24026   -0.06174
 30 Pd    0.44918    0.32128    0.07930
 31 Au   -0.33200   -0.07164    0.12422
 32 Pd   -0.02097   -0.00689   -0.07790
 33 Au    0.18868   -0.01381    0.07013
 34 Pd    0.27595   -0.23210   -0.12661
 35 Pd    0.07214   -0.11188    0.32963
 36 Pd   -0.12384   -0.26515    0.06058
 37 Pd   -0.10014   -0.19053   -0.33340
 38 Au    0.10508   -0.05544   -0.10871

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304636    0.002630   10.128403    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094850    2.190043   10.107307    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.569855    4.016911   10.818416    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781995    1.831544   10.899060    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.318356    3.657721   11.616972    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471274    1.431162   11.674442    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.983538    3.302775   12.511180    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179257    1.070820   12.494418    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.656914    2.905795   13.359654    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906380    0.749647   13.317190    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.360906    2.530197   14.194018    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595362    0.377354   14.154205    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.087811    2.213517   14.985314    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.257411   -0.028182   14.982906    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807751    1.864456   15.802182    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562181    4.004087   15.832822    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497910    1.484638   16.617348    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286338    3.656459   16.659694    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183911    1.115224   17.478441    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981957    3.303424   17.474199    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884350    0.747189   18.279826    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683561    2.939104   18.246230    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.562246    0.388428   19.132533    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389310    2.587508   19.053374    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859567    4.399636   10.091826    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.654818    6.608021   10.077164    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389405    6.262748   10.871161    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.073320    5.865195   11.682533    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728082    5.498602   12.520183    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.481454    5.153188   13.339741    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.221983    4.794921   14.173070    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.630946    6.587472   14.996787    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867217    4.395735   14.976575    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.401101    6.226886   15.810603    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102076    5.838689   16.610155    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773944    5.484342   17.475004    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472432    5.102647   18.267324    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167051    4.743740   19.047151    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.982406    6.955461   19.069620    ( 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 04:56:05  -119.877277  -1.27
iter:   2 04:56:36  -154.078600  -1.10  -1.75
iter:   3 04:57:07  -116.520564  -1.56  -1.41
iter:   4 04:57:37  -113.233277  -2.19  -1.91
iter:   5 04:58:08  -112.385852  -2.52  -2.12
iter:   6 04:58:39  -111.741663  -3.33  -2.17
iter:   7 04:59:10  -111.553259  -2.76  -2.43
iter:   8 04:59:41  -111.511955c -3.76  -2.61
iter:   9 05:00:12  -111.485857c -3.39  -2.70
iter:  10 05:00:42  -111.481550c -4.17  -2.88
iter:  11 05:01:13  -111.476814c -4.50  -2.95
iter:  12 05:01:44  -111.482488c -4.45  -3.05
iter:  13 05:02:15  -111.491474c -4.53  -3.08
iter:  14 05:02:45  -111.474849c -5.03  -2.98
iter:  15 05:03:16  -111.474172c -5.08  -3.30
iter:  16 05:03:47  -111.473755c -5.05  -3.48
iter:  17 05:04:18  -111.473931c -5.35  -3.67
iter:  18 05:04:49  -111.473838c -5.76  -3.76
iter:  19 05:05:20  -111.473965c -5.87  -3.86
iter:  20 05:05:51  -111.473760c -6.27  -3.83
iter:  21 05:06:21  -111.473677c -6.52  -3.83
iter:  22 05:06:52  -111.473516c -6.48  -4.08c
iter:  23 05:07:23  -111.473543c -6.67  -4.14c
iter:  24 05:07:54  -111.473550c -6.72  -4.28c
iter:  25 05:08:25  -111.473574c -6.93  -4.47c
iter:  26 05:08:55  -111.473620c -7.23  -4.69c
iter:  27 05:09:26  -111.473567c -7.40  -4.48c
iter:  28 05:09:57  -111.473565c -7.57c -4.66c

Converged after 28 iterations.

Dipole moment: (3.017057, 2.869167, -0.414925) |e|*Ang

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

Kinetic:       -186.969961
Potential:      +25.909347
External:        +0.000000
XC:             +53.240741
Entropy (-ST):   -2.106191
Local:           -2.600596
--------------------------
Free energy:   -112.526660
Extrapolated:  -111.473565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39166    1.40701
  0   288     -0.37758    1.34664
  0   289     -0.33929    1.16854
  0   290     -0.33099    1.12794

  1   287     -0.39393    1.41641
  1   288     -0.35745    1.25520
  1   289     -0.34717    1.20653
  1   290     -0.31566    1.05197


Fermi level: -0.30526

No gap

Forces in eV/Ang:
  0 Pd    0.13941   -0.01874    0.18729
  1 Pd    0.23817   -0.09524    0.02947
  2 Au    0.07902   -0.04241   -0.19726
  3 Pd    0.02081    0.03035   -0.06159
  4 Au   -0.18580    0.04435   -0.24699
  5 Pd   -0.04264    0.08472   -0.18217
  6 Pd   -0.07118    0.02662    0.03814
  7 Pd   -0.07563    0.08628    0.17593
  8 Pd    0.06270    0.11125   -0.09761
  9 Pd   -0.07510   -0.02240    0.04590
 10 Au    0.14157    0.22408   -0.27590
 11 Pd   -0.05906   -0.05131   -0.04538
 12 Au   -0.06672   -0.03425   -0.03324
 13 Pd    0.02390    0.05480    0.01044
 14 Pd   -0.06928   -0.11190    0.06942
 15 Pd    0.00211    0.10428   -0.02591
 16 Pd    0.03487   -0.14138    0.20460
 17 Pd    0.08048    0.01097   -0.07076
 18 Pd    0.10027    0.06992    0.14385
 19 Pd    0.09196   -0.01029    0.20916
 20 Pd   -0.01056    0.02025    0.05739
 21 Pd   -0.06114   -0.04854    0.07064
 22 Au   -0.07594    0.09408    0.22543
 23 Pd   -0.03497    0.01320   -0.02881
 24 Pd   -0.07129   -0.01439    0.02791
 25 Pd    0.07842   -0.05414   -0.00103
 26 Pd   -0.03474    0.00660   -0.12342
 27 Pd   -0.17507   -0.04043   -0.10296
 28 Pd    0.02027   -0.02458    0.00682
 29 Au    0.02602   -0.21795   -0.18122
 30 Pd   -0.09276   -0.09451   -0.16160
 31 Au   -0.00865    0.05396    0.07488
 32 Pd    0.06484   -0.03160    0.01920
 33 Au   -0.00585    0.04981    0.11881
 34 Pd    0.10433    0.02581    0.06789
 35 Pd    0.06605   -0.01111    0.23377
 36 Pd   -0.06884   -0.00024    0.03168
 37 Pd   -0.03218   -0.00184   -0.15719
 38 Au   -0.05841   -0.04610   -0.07764

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324623    0.001183   10.160599    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.124377    2.178231   10.118365    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.574621    4.009683   10.783001    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782018    1.834706   10.894755    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.306623    3.661199   11.571994    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463940    1.433063   11.648248    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978383    3.306733   12.512023    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171674    1.074134   12.506434    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.656733    2.912411   13.352124    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900723    0.750767   13.316122    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371537    2.546894   14.170675    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590734    0.374175   14.147119    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083479    2.213045   14.981979    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255348   -0.028192   14.983714    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803532    1.859315   15.809267    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.557185    4.009793   15.836118    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504326    1.473580   16.637959    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296275    3.656129   16.659808    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195984    1.125990   17.501263    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993811    3.303594   17.503083    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880992    0.752333   18.289767    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.675734    2.935633   18.250624    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.548969    0.402992   19.167262    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387059    2.593657   19.044700    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849974    4.398771   10.099515    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661221    6.605039   10.078742    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387198    6.270586   10.854510    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.054475    5.861580   11.666431    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.722236    5.496626   12.519561    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.483523    5.134999   13.319205    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.221423    4.791527   14.157539    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.623155    6.591723   15.007316    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873673    4.392234   14.977003    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.404385    6.231893   15.824681    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118875    5.836628   16.614749    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.782457    5.480845   17.506670    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462553    5.097133   18.271945    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161559    4.739601   19.023545    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.978374    6.949414   19.059119    ( 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 05:10:44  -113.684251  -1.92
iter:   2 05:11:15  -115.611238  -1.94  -2.04
iter:   3 05:11:46  -114.534737  -2.24  -1.98
iter:   4 05:12:17  -111.700716  -2.98  -2.01
iter:   5 05:12:47  -111.609115  -3.43  -2.71
iter:   6 05:13:18  -111.585819c -3.88  -2.82
iter:   7 05:13:49  -111.580975c -4.43  -3.05
iter:   8 05:14:20  -111.578587c -4.41  -3.13
iter:   9 05:14:51  -111.582519c -5.01  -3.25
iter:  10 05:15:21  -111.577135c -5.22  -3.19
iter:  11 05:15:52  -111.577185c -5.42  -3.35
iter:  12 05:16:23  -111.576336c -4.90  -3.44
iter:  13 05:16:54  -111.576197c -5.73  -3.67
iter:  14 05:17:25  -111.575876c -5.68  -3.76
iter:  15 05:17:56  -111.575874c -5.84  -3.98
iter:  16 05:18:27  -111.575981c -6.29  -3.92
iter:  17 05:18:58  -111.575779c -6.58  -4.07c
iter:  18 05:19:28  -111.575802c -6.84  -4.26c
iter:  19 05:20:00  -111.575739c -6.72  -4.34c
iter:  20 05:20:31  -111.575729c -7.07  -4.50c
iter:  21 05:21:02  -111.575745c -7.43c -4.65c

Converged after 21 iterations.

Dipole moment: (3.049572, 3.389156, -0.474312) |e|*Ang

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

Kinetic:       -190.876695
Potential:      +29.090432
External:        +0.000000
XC:             +53.853980
Entropy (-ST):   -2.095790
Local:           -2.595569
--------------------------
Free energy:   -112.623640
Extrapolated:  -111.575745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39974    1.40469
  0   288     -0.38631    1.34706
  0   289     -0.35117    1.18428
  0   290     -0.34112    1.13534

  1   287     -0.40073    1.40885
  1   288     -0.36482    1.24931
  1   289     -0.35105    1.18373
  1   290     -0.32081    1.03461


Fermi level: -0.31389

No gap

Forces in eV/Ang:
  0 Pd    0.10156   -0.01014    0.04764
  1 Pd    0.13380   -0.07524    0.00516
  2 Au    0.01044    0.00422   -0.14520
  3 Pd    0.05193    0.02890   -0.02745
  4 Au   -0.08821   -0.02501   -0.20979
  5 Pd   -0.02348    0.08703   -0.08765
  6 Pd   -0.08984    0.01283    0.04992
  7 Pd   -0.04602    0.08993    0.14051
  8 Pd    0.06453    0.04459   -0.06853
  9 Pd   -0.03304   -0.05339    0.06756
 10 Au   -0.01836    0.05471   -0.08233
 11 Pd   -0.02026    0.02930   -0.00031
 12 Au   -0.01356   -0.00493    0.07158
 13 Pd   -0.02768    0.07489    0.01268
 14 Pd   -0.02292   -0.08053    0.01818
 15 Pd    0.07488    0.02211   -0.05701
 16 Pd    0.03490   -0.04513    0.00233
 17 Pd    0.01901    0.00342   -0.17740
 18 Pd    0.08620    0.04958    0.05116
 19 Pd    0.05079   -0.00918    0.07822
 20 Pd    0.01586   -0.02679    0.07476
 21 Pd   -0.00508   -0.04986    0.07384
 22 Au   -0.04794    0.02142    0.15151
 23 Pd   -0.04945   -0.01768    0.03831
 24 Pd   -0.01193   -0.01960    0.00717
 25 Pd    0.07689   -0.07087    0.03416
 26 Pd   -0.06281   -0.00655   -0.09487
 27 Pd   -0.12619   -0.01726   -0.00383
 28 Pd    0.04991   -0.00250   -0.00525
 29 Au   -0.02775   -0.01902   -0.07040
 30 Pd   -0.08559   -0.02353   -0.08147
 31 Au    0.06749   -0.01418    0.03346
 32 Pd    0.01037   -0.03193    0.06629
 33 Au   -0.00222   -0.01729    0.02531
 34 Pd    0.03854    0.01779   -0.02270
 35 Pd    0.04816    0.01067    0.12547
 36 Pd   -0.00822    0.04260    0.02222
 37 Pd   -0.03556    0.04857   -0.04964
 38 Au   -0.09090   -0.01511    0.01023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356963   -0.000910   10.194646    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166328    2.157451   10.131070    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.575764    4.004816   10.727707    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789768    1.841454   10.889543    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.291538    3.657205   11.496789    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.453860    1.444075   11.614179    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961438    3.311885   12.518940    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160030    1.087376   12.532376    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.662844    2.919398   13.338346    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893920    0.744372   13.323120    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369484    2.558884   14.149543    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586203    0.379960   14.141864    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.081242    2.214543   14.993744    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.245473   -0.019257   14.986176    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799944    1.847687   15.815691    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564291    4.012078   15.832193    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516002    1.463384   16.647113    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305579    3.655362   16.633557    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218675    1.142924   17.527619    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010437    3.303033   17.536531    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880482    0.752296   18.311363    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670027    2.926234   18.263687    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.529609    0.417546   19.220344    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378122    2.597223   19.043027    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.841609    4.395312   10.108353    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676765    6.592900   10.087164    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375841    6.278972   10.826323    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022229    5.857277   11.653900    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.722044    5.495766   12.517188    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.478813    5.127096   13.295569    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.213124    4.791121   14.136632    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.626221    6.589879   15.020539    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878248    4.384601   14.988061    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.408753    6.230822   15.837140    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.138575    5.834952   16.610555    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796545    5.479249   17.550252    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.454284    5.097833   18.279238    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150725    4.743325   18.997626    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.961567    6.942849   19.054212    ( 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 05:21:48  -114.265713  -1.74
iter:   2 05:22:19  -123.704679  -1.70  -1.99
iter:   3 05:22:51  -113.214446  -2.07  -1.73
iter:   4 05:23:21  -111.914702  -2.81  -2.16
iter:   5 05:23:52  -111.709012  -3.32  -2.49
iter:   6 05:24:23  -111.691624c -3.84  -2.71
iter:   7 05:24:54  -111.674015c -4.10  -2.82
iter:   8 05:25:26  -111.656133c -4.04  -2.91
iter:   9 05:25:56  -111.655445c -4.68  -3.13
iter:  10 05:26:28  -111.652436c -5.01  -3.20
iter:  11 05:27:00  -111.651673c -5.01  -3.35
iter:  12 05:27:33  -111.650775c -5.24  -3.54
iter:  13 05:28:05  -111.650928c -5.66  -3.62
iter:  14 05:28:38  -111.652076c -5.58  -3.73
iter:  15 05:29:11  -111.650740c -5.76  -3.55
iter:  16 05:29:45  -111.650697c -6.08  -3.91
iter:  17 05:30:18  -111.650661c -6.43  -4.06c
iter:  18 05:30:51  -111.650714c -6.62  -4.13c
iter:  19 05:31:24  -111.650625c -6.71  -4.19c
iter:  20 05:31:57  -111.650727c -6.94  -4.26c
iter:  21 05:32:29  -111.650868c -6.79  -4.33c
iter:  22 05:33:03  -111.650686c -6.82  -4.02c
iter:  23 05:33:35  -111.650700c -7.37  -4.67c
iter:  24 05:34:09  -111.650688c -7.71c -4.86c

Converged after 24 iterations.

Dipole moment: (2.016956, 3.542235, -0.489395) |e|*Ang

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

Kinetic:       -196.461472
Potential:      +33.678675
External:        +0.000000
XC:             +54.764364
Entropy (-ST):   -2.076028
Local:           -2.594240
--------------------------
Free energy:   -112.688702
Extrapolated:  -111.650688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42034    1.42370
  0   288     -0.39922    1.33338
  0   289     -0.36886    1.19238
  0   290     -0.35803    1.13975

  1   287     -0.41397    1.39722
  1   288     -0.37884    1.23994
  1   289     -0.36128    1.15566
  1   290     -0.33117    1.00638


Fermi level: -0.32990

No gap

Forces in eV/Ang:
  0 Pd    0.04117    0.00552   -0.05043
  1 Pd   -0.00594   -0.05725   -0.02417
  2 Au   -0.00203    0.01687   -0.06574
  3 Pd    0.05221    0.00978    0.02520
  4 Au   -0.02014   -0.04693   -0.09559
  5 Pd    0.02753    0.02701    0.00423
  6 Pd   -0.03377   -0.00449    0.05633
  7 Pd    0.00231    0.03124    0.03285
  8 Pd   -0.03299    0.00793   -0.02908
  9 Pd   -0.00145    0.03067    0.03822
 10 Au   -0.04822    0.00155   -0.03159
 11 Pd   -0.03356    0.02580   -0.00809
 12 Au    0.02703   -0.01365    0.07197
 13 Pd    0.03565   -0.00305    0.01086
 14 Pd    0.04672   -0.01061    0.00241
 15 Pd    0.02803   -0.04954   -0.00487
 16 Pd   -0.01748    0.00982   -0.01590
 17 Pd   -0.03356    0.00150   -0.05419
 18 Pd    0.00751   -0.00561   -0.00335
 19 Pd   -0.00395    0.01915   -0.02193
 20 Pd    0.04759   -0.05255    0.05974
 21 Pd    0.07201   -0.02111    0.01745
 22 Au   -0.00979   -0.02761    0.00962
 23 Pd   -0.02364   -0.01089    0.00958
 24 Pd    0.01556   -0.01837   -0.00449
 25 Pd    0.02006   -0.01180    0.03503
 26 Pd   -0.01779   -0.02924   -0.02624
 27 Pd   -0.01789    0.02535    0.05416
 28 Pd   -0.02655    0.00440    0.02720
 29 Au    0.01720    0.06075   -0.05397
 30 Pd   -0.05971    0.01504   -0.02810
 31 Au   -0.00059   -0.05263    0.02890
 32 Pd    0.00347    0.01033    0.02757
 33 Au    0.03974    0.00140   -0.00054
 34 Pd   -0.01544    0.02138   -0.04280
 35 Pd   -0.00143    0.01846   -0.01539
 36 Pd    0.05975    0.01768    0.00148
 37 Pd   -0.05178    0.03295    0.00037
 38 Au   -0.08297    0.02168    0.05002

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.370372   -0.000759   10.199164    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.176860    2.145245   10.132059    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.576316    4.004916   10.704965    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797346    1.844200   10.891257    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285151    3.651291   11.465630    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454458    1.449162   11.605081    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953924    3.312787   12.526994    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157342    1.093597   12.542096    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.659434    2.922317   13.331538    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891881    0.747483   13.328548    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364728    2.563310   14.138903    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580681    0.383618   14.138855    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.083654    2.213120   15.003937    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.247878   -0.018466   14.988015    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804615    1.844009   15.818086    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567879    4.007015   15.831720    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516744    1.461421   16.649772    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304477    3.655326   16.623101    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225052    1.146654   17.535130    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014453    3.305388   17.543761    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885683    0.746707   18.323781    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676775    2.921687   18.268441    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.523139    0.418830   19.235566    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373518    2.597562   19.042386    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.840661    4.392394   10.110539    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682582    6.589199   10.093102    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371597    6.278133   10.815985    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012068    5.859204   11.655947    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.717525    5.495888   12.520043    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.480519    5.130696   13.281964    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.204697    4.792615   14.127542    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.625146    6.583704   15.027903    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880386    4.384146   14.993184    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.414997    6.231613   15.841267    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142551    5.836846   16.605249    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799933    5.480653   17.560296    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458752    5.099064   18.281316    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141711    4.747182   18.989712    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.948156    6.943525   19.057906    ( 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 05:34:58  -111.867088  -2.64
iter:   2 05:35:31  -111.980938  -2.96  -2.54
iter:   3 05:36:05  -112.170366  -3.24  -2.49
iter:   4 05:36:37  -111.674806  -3.77  -2.35
iter:   5 05:37:10  -111.670278  -4.61  -3.18
iter:   6 05:37:43  -111.667984c -4.64  -3.29
iter:   7 05:38:16  -111.666775c -4.97  -3.42
iter:   8 05:38:49  -111.666831c -5.50  -3.55
iter:   9 05:39:22  -111.666845c -5.44  -3.61
iter:  10 05:39:55  -111.667423c -5.69  -3.63
iter:  11 05:40:28  -111.666186c -5.84  -3.58
iter:  12 05:41:01  -111.666098c -6.29  -4.01c
iter:  13 05:41:34  -111.666102c -6.37  -4.08c
iter:  14 05:42:07  -111.665994c -6.57  -4.26c
iter:  15 05:42:40  -111.666043c -6.73  -4.38c
iter:  16 05:43:13  -111.666063c -7.13  -4.39c
iter:  17 05:43:45  -111.666000c -7.24  -4.24c
iter:  18 05:44:18  -111.666016c -7.36  -4.51c
iter:  19 05:44:49  -111.666006c -7.59c -4.58c

Converged after 19 iterations.

Dipole moment: (1.925423, 3.572852, -0.493266) |e|*Ang

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

Kinetic:       -198.084972
Potential:      +34.994647
External:        +0.000000
XC:             +55.048488
Entropy (-ST):   -2.069741
Local:           -2.589299
--------------------------
Free energy:   -112.700876
Extrapolated:  -111.666006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42820    1.43311
  0   288     -0.40364    1.32829
  0   289     -0.37373    1.18906
  0   290     -0.36379    1.14071

  1   287     -0.41990    1.39877
  1   288     -0.38333    1.23489
  1   289     -0.36531    1.14815
  1   290     -0.33560    1.00070


Fermi level: -0.33546

No gap

Forces in eV/Ang:
  0 Pd    0.00516   -0.00119   -0.02779
  1 Pd   -0.01394   -0.02518   -0.00407
  2 Au   -0.00799    0.01105   -0.01641
  3 Pd    0.00668   -0.00423    0.03420
  4 Au    0.03462   -0.02535   -0.04345
  5 Pd    0.03078   -0.02230    0.02609
  6 Pd   -0.02902   -0.00211    0.00017
  7 Pd    0.01602   -0.00159   -0.01785
  8 Pd   -0.01784    0.02479   -0.00350
  9 Pd   -0.00618    0.01880    0.01804
 10 Au   -0.02876   -0.01875    0.00489
 11 Pd    0.00298    0.02902   -0.00532
 12 Au    0.00922    0.00396    0.04697
 13 Pd   -0.00258    0.00915    0.00263
 14 Pd    0.01605    0.00190    0.01286
 15 Pd    0.01693   -0.01362   -0.01285
 16 Pd    0.00775    0.01368   -0.03953
 17 Pd   -0.02476   -0.01212   -0.00901
 18 Pd   -0.01507   -0.01793    0.00656
 19 Pd   -0.00256    0.00915   -0.02985
 20 Pd    0.01805   -0.01971    0.00607
 21 Pd    0.03438    0.01095   -0.00685
 22 Au    0.00797   -0.01815   -0.01245
 23 Pd    0.00790   -0.00972    0.00369
 24 Pd   -0.00687   -0.01012    0.02175
 25 Pd   -0.01083    0.02038    0.04201
 26 Pd    0.01883   -0.00575    0.00107
 27 Pd    0.02513    0.02228    0.02361
 28 Pd   -0.01300    0.00414    0.00806
 29 Au   -0.01456    0.04237   -0.01867
 30 Pd   -0.01973    0.00338    0.00450
 31 Au    0.04520   -0.03386    0.02115
 32 Pd   -0.01969   -0.00841    0.01556
 33 Au   -0.00462   -0.00760   -0.02878
 34 Pd   -0.01682    0.00707   -0.01077
 35 Pd   -0.01884    0.00862   -0.02428
 36 Pd    0.02356   -0.00149   -0.01403
 37 Pd   -0.01883    0.00378    0.00806
 38 Au   -0.04328    0.01596    0.02631

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.373878   -0.000977   10.197060    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.177965    2.139502   10.131564    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.576064    4.006133   10.698453    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799669    1.844286   10.895467    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.287019    3.647433   11.454260    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458354    1.447870   11.606041    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948672    3.312768   12.528772    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158496    1.095043   12.542606    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.656964    2.926731   13.329306    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890267    0.750375   13.332118    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.361424    2.563391   14.135710    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579592    0.387374   14.137405    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.084778    2.212988   15.011231    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.248523   -0.016897   14.988728    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807044    1.842854   15.820542    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570595    4.005143   15.829852    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517800    1.461837   16.646767    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301561    3.653936   16.619925    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224638    1.145244   17.537799    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015204    3.306908   17.542194    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888911    0.743274   18.326851    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682064    2.921983   18.268792    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.522806    0.417143   19.237325    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373521    2.596377   19.042605    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.839299    4.390526   10.113610    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682633    6.590847   10.099255    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373091    6.277006   10.813861    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012625    5.862137   11.658859    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.715278    5.496248   12.521738    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.479378    5.135110   13.276150    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199949    4.792521   14.125547    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.630490    6.578762   15.032208    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878759    4.382958   14.996023    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.415455    6.231244   15.839104    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.141497    5.838401   16.603528    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.798407    5.481983   17.559913    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462265    5.099170   18.280034    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.137635    4.748356   18.988657    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.940066    6.945462   19.061450    ( 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 05:45:39  -111.681731  -3.38
iter:   2 05:46:11  -111.735856  -4.04  -3.17
iter:   3 05:46:44  -111.680244c -4.35  -2.78
iter:   4 05:47:17  -111.671852c -4.99  -3.16
iter:   5 05:47:50  -111.670773c -5.48  -3.58
iter:   6 05:48:22  -111.670569c -5.47  -3.66
iter:   7 05:48:56  -111.670407c -5.68  -3.83
iter:   8 05:49:29  -111.670410c -6.10  -3.98
iter:   9 05:50:02  -111.670461c -6.27  -4.11c
iter:  10 05:50:34  -111.670484c -6.40  -4.16c
iter:  11 05:51:07  -111.670398c -6.78  -4.06c
iter:  12 05:51:40  -111.670335c -7.04  -4.43c
iter:  13 05:52:13  -111.670379c -7.13  -4.57c
iter:  14 05:52:44  -111.670328c -7.34  -4.71c
iter:  15 05:53:17  -111.670342c -7.69c -4.81c

Converged after 15 iterations.

Dipole moment: (1.675954, 3.465276, -0.480020) |e|*Ang

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

Kinetic:       -198.223304
Potential:      +35.114486
External:        +0.000000
XC:             +55.065683
Entropy (-ST):   -2.069369
Local:           -2.592522
--------------------------
Free energy:   -112.705027
Extrapolated:  -111.670342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42922    1.43409
  0   288     -0.40430    1.32777
  0   289     -0.37311    1.18235
  0   290     -0.36467    1.14124

  1   287     -0.42110    1.40057
  1   288     -0.38360    1.23252
  1   289     -0.36561    1.14587
  1   290     -0.33697    1.00371


Fermi level: -0.33623

No gap

Forces in eV/Ang:
  0 Pd   -0.00278   -0.01067   -0.01494
  1 Pd    0.00543   -0.01298   -0.01577
  2 Au    0.00180   -0.00489   -0.00566
  3 Pd    0.00560   -0.00063    0.02182
  4 Au    0.01739    0.00387   -0.02505
  5 Pd    0.01045   -0.00431    0.00307
  6 Pd   -0.01694    0.00125    0.00271
  7 Pd    0.00671   -0.00083    0.00146
  8 Pd   -0.01236    0.01753    0.00106
  9 Pd   -0.00129    0.01999    0.01808
 10 Au    0.00243   -0.00109   -0.00466
 11 Pd   -0.00040    0.01604   -0.00568
 12 Au   -0.00769   -0.01008    0.01398
 13 Pd    0.00496    0.00034    0.00542
 14 Pd    0.00926    0.01117    0.00871
 15 Pd   -0.00149   -0.01129   -0.00759
 16 Pd    0.00314    0.00337   -0.01743
 17 Pd   -0.00650   -0.00521    0.00669
 18 Pd    0.00010   -0.01388    0.00798
 19 Pd   -0.00065   -0.00080   -0.00787
 20 Pd    0.00894    0.00316    0.00089
 21 Pd    0.01279    0.00524   -0.00966
 22 Au   -0.00287   -0.00046   -0.02272
 23 Pd    0.00539   -0.00182   -0.00163
 24 Pd   -0.00527   -0.00683    0.01765
 25 Pd   -0.00120    0.00105    0.02708
 26 Pd    0.01649   -0.00154   -0.00456
 27 Pd    0.01702    0.00590    0.00779
 28 Pd   -0.01179    0.00092    0.01285
 29 Au   -0.00264    0.00784   -0.02066
 30 Pd   -0.00487    0.00299    0.00135
 31 Au    0.00198   -0.00422    0.00159
 32 Pd   -0.01309    0.00234    0.00119
 33 Au    0.01121   -0.00427   -0.01951
 34 Pd   -0.01899   -0.00024    0.00211
 35 Pd   -0.01173   -0.00012   -0.00710
 36 Pd   -0.00117   -0.00546   -0.01279
 37 Pd   -0.00493   -0.00958   -0.00067
 38 Au   -0.01668    0.00322    0.00992

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    11.862    11.862   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     60.439    60.439   1.3% ||
Hamiltonian:                                13.018     0.053   0.0% |
 Atomic:                                     4.473     3.625   0.1% |
  XC Correction:                             0.848     0.848   0.0% |
 Calculate atomic Hamiltonians:              4.688     4.688   0.1% |
 Communicate:                                0.425     0.425   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.032     0.032   0.0% |
 XC 3D grid:                                 3.348     3.348   0.1% |
LCAO initialization:                        57.397     0.396   0.0% |
 LCAO eigensolver:                           4.165     0.003   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.227     0.227   0.0% |
  Orbital Layouts:                           0.360     0.360   0.0% |
  Potential matrix:                          3.480     3.480   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                              51.684    51.684   1.1% |
 Set positions (LCAO WFS):                   1.152     0.273   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.587     0.587   0.0% |
  ST tci:                                    0.225     0.225   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.548     0.548   0.0% |
Redistribute:                                0.021     0.021   0.0% |
SCF-cycle:                                4592.774   198.793   4.2% |-|
 Davidson:                                3819.550   791.319  16.6% |------|
  Apply H:                                 356.008   348.721   7.3% |--|
   HMM T:                                    7.286     7.286   0.2% |
  Subspace diag:                           637.077     0.030   0.0% |
   calc_h_matrix:                          454.869   108.720   2.3% ||
    Apply H:                               346.150   338.890   7.1% |--|
     HMM T:                                  7.259     7.259   0.2% |
   diagonalize:                             12.187    12.187   0.3% |
   rotate_psi:                             169.990   169.990   3.6% ||
  calc. matrices:                         1369.177   661.833  13.9% |-----|
   Apply H:                                707.344   692.918  14.5% |-----|
    HMM T:                                  14.426    14.426   0.3% |
  diagonalize:                             301.380   301.380   6.3% |--|
  rotate_psi:                              364.590   364.590   7.7% |--|
 Density:                                  333.966     0.006   0.0% |
  Atomic density matrices:                   1.181     1.181   0.0% |
  Mix:                                     133.366   133.366   2.8% ||
  Multipole moments:                         0.106     0.106   0.0% |
  Pseudo density:                          199.307   199.301   4.2% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              226.218     1.208   0.0% |
  Atomic:                                   42.811    23.739   0.5% |
   XC Correction:                           19.072    19.072   0.4% |
  Calculate atomic Hamiltonians:           104.824   104.824   2.2% ||
  Communicate:                               2.497     2.497   0.1% |
  Poisson:                                   0.669     0.669   0.0% |
  XC 3D grid:                               74.209    74.209   1.6% ||
 Orthonormalize:                            14.247     0.002   0.0% |
  calc_s_matrix:                             2.300     2.300   0.0% |
  inverse-cholesky:                          0.191     0.191   0.0% |
  projections:                               7.986     7.986   0.2% |
  rotate_psi_s:                              3.768     3.768   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.522    28.522   0.6% |
-------------------------------------------------------------------
Total:                                              4764.584 100.0%

Memory usage: 956.22 MiB
Date: Mon Mar 27 05:53:27 2023
