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

User:   lacmarco@node495.cluster
Date:   Mon Mar 27 02:03:48 2023
Arch:   x86_64
Pid:    30212
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.33 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PAu                         
              Pd             Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Au             
           Pd             Pd                   
                   PPd    Pd                   
              Pd    Pd       Au    Pd          
              Pd      Pd     Pd                
        Pd             Au             Au       
                PAu             Au             
           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 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 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 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 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    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 Au     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 Au     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:05:48  -141.456266
iter:   2 02:06:35  -135.920890  -1.27  -1.20
iter:   3 02:07:21  -136.925713  -1.63  -1.24
iter:   4 02:08:09  -131.075097  -1.42  -1.24
iter:   5 02:08:56  -121.691020  -0.74  -1.30
iter:   6 02:09:42  -117.777045  -1.18  -1.56
iter:   7 02:10:30  -112.148817  -1.89  -1.78
iter:   8 02:11:16  -110.210125  -2.04  -1.83
iter:   9 02:12:04  -110.198803  -2.23  -1.92
iter:  10 02:12:50  -109.644049  -2.45  -2.01
iter:  11 02:13:37  -109.273179  -2.82  -2.10
iter:  12 02:14:24  -109.147412  -2.86  -2.19
iter:  13 02:15:10  -109.161020c -3.20  -2.28
iter:  14 02:15:57  -108.952304c -3.11  -2.28
iter:  15 02:16:44  -108.911119c -3.15  -2.40
iter:  16 02:17:33  -108.948032c -3.89  -2.49
iter:  17 02:18:19  -108.893262c -3.98  -2.49
iter:  18 02:19:12  -108.893875c -3.67  -2.58
iter:  19 02:20:02  -108.891798c -4.33  -2.68
iter:  20 02:20:50  -108.884026c -4.18  -2.82
iter:  21 02:21:40  -108.880395c -4.46  -3.11
iter:  22 02:22:30  -108.880761c -4.54  -3.30
iter:  23 02:23:19  -108.879281c -5.21  -3.15
iter:  24 02:24:09  -108.876360c -5.55  -3.41
iter:  25 02:24:58  -108.876751c -5.42  -3.54
iter:  26 02:25:49  -108.876759c -5.58  -3.68
iter:  27 02:26:39  -108.877018c -6.24  -3.83
iter:  28 02:27:28  -108.877259c -6.29  -3.89
iter:  29 02:28:18  -108.876575c -6.49  -3.97
iter:  30 02:29:08  -108.877414c -6.54  -3.82
iter:  31 02:29:59  -108.877337c -7.24  -4.03c
iter:  32 02:30:48  -108.877245c -6.81  -4.12c
iter:  33 02:31:37  -108.877323c -7.09  -4.34c
iter:  34 02:32:26  -108.877195c -7.27  -4.48c
iter:  35 02:33:16  -108.877268c -7.39  -4.57c
iter:  36 02:34:04  -108.877138c -7.76c -4.71c

Converged after 36 iterations.

Dipole moment: (3.156270, 0.828640, -0.123813) |e|*Ang

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

Kinetic:       -181.591890
Potential:      +21.740325
External:        +0.000000
XC:             +54.723556
Entropy (-ST):   -2.104436
Local:           -2.696911
--------------------------
Free energy:   -109.929356
Extrapolated:  -108.877138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51692    1.45857
  0   283     -0.49113    1.35094
  0   284     -0.45891    1.20260
  0   285     -0.42744    1.04803

  1   282     -0.50759    1.42093
  1   283     -0.47010    1.25561
  1   284     -0.45565    1.18689
  1   285     -0.41044    0.96311


Fermi level: -0.41782

No gap

Forces in eV/Ang:
  0 Pd    0.14570    0.07651    0.12731
  1 Pd    0.09910    0.06531    0.21156
  2 Pd    0.16055    0.01475    0.11183
  3 Pd    0.02157    0.05639    0.05191
  4 Pd   -0.13438    0.18484   -0.19852
  5 Au   -0.35695    0.25971   -0.75539
  6 Pd   -0.03995   -0.11123    0.01205
  7 Au    0.09108    0.37169    0.07471
  8 Pd    0.05367   -0.05975    0.07263
  9 Pd    0.27818    0.08471    0.12344
 10 Pd   -0.05258    0.22415    0.38845
 11 Pd   -0.16946   -0.01987    0.31784
 12 Pd   -0.12857    0.06602    0.02080
 13 Pd   -0.21402    0.17683    0.28137
 14 Pd    0.11184   -0.00432    0.04557
 15 Pd    0.19834   -0.16912    0.01590
 16 Pd    0.01635   -0.12724   -0.15766
 17 Pd    0.14136    0.06326   -0.06789
 18 Pd    0.04173    0.03805    0.25626
 19 Pd    0.02895   -0.01691    0.33684
 20 Pd    0.07006    0.02002    0.01487
 21 Pd   -0.16392   -0.05400   -0.12878
 22 Pd   -0.03578   -0.09586   -0.25736
 23 Au   -0.01558   -0.00250    0.03558
 24 Au   -0.06186   -0.37370   -0.40614
 25 Au    0.40088   -0.07243   -0.51977
 26 Pd   -0.17593   -0.09173    0.03650
 27 Au   -0.47274   -0.41423   -0.25389
 28 Pd    0.22886   -0.19027    0.19300
 29 Pd    0.15358   -0.07665   -0.04920
 30 Pd   -0.22425    0.00716    0.10939
 31 Au    0.13720    0.19115    0.03783
 32 Au   -0.14731   -0.18011    0.02025
 33 Pd    0.18184   -0.01511    0.02626
 34 Pd   -0.02639    0.11810    0.32532
 35 Pd    0.05729   -0.04972    0.23190
 36 Pd   -0.02024    0.15953   -0.14268
 37 Pd   -0.17289   -0.05813   -0.57911

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294219    0.007651   10.081744    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084392    2.204743   10.090170    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603455    4.031531   10.899422    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794724    1.837482   10.893430    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266211    3.682170   11.687613    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.449121    1.491445   11.631925    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967903    3.286195   12.527895    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.186173    1.136275   12.534161    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695351    2.924975   13.353178    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922969    0.741209   13.358258    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376975    2.586996   14.203985    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570454    0.364381   14.196924    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061624    2.204814   14.986445    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258247    0.017683   15.012502    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803752    1.831411   15.808148    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607234    4.013143   15.805181    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486451    1.452751   16.607050    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293785    3.670013   16.616027    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181238    1.102911   17.467667    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974793    3.295627   17.475725    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902158    0.734739   18.262754    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673591    2.925550   18.248388    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583822    0.356783   19.054755    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.380675    2.564331   19.084049    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863128    4.359054   10.028400    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.704235    6.587393   10.017037    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364639    6.219095   10.891889    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.027207    5.820476   11.682076    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.789617    5.476503   12.545990    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500174    5.121496   13.340995    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.154640    4.763508   14.176080    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.677867    6.613751   14.988148    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.854583    4.378413   14.986390    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400417    6.226756   15.806217    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.071843    5.873708   16.655348    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772459    5.490558   17.465231    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482793    5.145114   18.246998    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159777    4.756979   19.022580    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:35:19  -119.806741  -1.42
iter:   2 02:36:08  -164.159815  -0.95  -1.70
iter:   3 02:36:59  -114.956866  -1.69  -1.35
iter:   4 02:37:49  -109.837570  -2.12  -1.91
iter:   5 02:38:39  -109.332960  -2.77  -2.31
iter:   6 02:39:30  -109.209972  -2.99  -2.48
iter:   7 02:40:20  -109.201661c -3.74  -2.64
iter:   8 02:41:09  -109.221426c -3.59  -2.65
iter:   9 02:42:00  -109.140507c -3.94  -2.66
iter:  10 02:42:49  -109.142914c -4.31  -2.96
iter:  11 02:43:39  -109.135674c -4.77  -3.03
iter:  12 02:44:30  -109.134283c -4.74  -3.14
iter:  13 02:45:20  -109.133187c -4.73  -3.27
iter:  14 02:46:12  -109.142897c -5.05  -3.35
iter:  15 02:47:04  -109.132626c -5.17  -3.21
iter:  16 02:47:55  -109.134097c -5.47  -3.41
iter:  17 02:48:46  -109.132080c -5.46  -3.58
iter:  18 02:49:37  -109.132623c -5.65  -3.70
iter:  19 02:50:28  -109.132447c -6.12  -3.93
iter:  20 02:51:19  -109.133274c -6.17  -4.01c
iter:  21 02:52:10  -109.132169c -6.50  -3.95
iter:  22 02:53:02  -109.132913c -6.50  -4.03c
iter:  23 02:53:54  -109.132543c -6.92  -4.19c
iter:  24 02:54:45  -109.132734c -7.09  -4.31c
iter:  25 02:55:36  -109.132674c -7.33  -4.34c
iter:  26 02:56:27  -109.132843c -7.29  -4.47c
iter:  27 02:57:20  -109.132470c -7.29  -4.43c
iter:  28 02:58:12  -109.132774c -7.60c -4.48c

Converged after 28 iterations.

Dipole moment: (0.931367, -0.196113, 0.006003) |e|*Ang

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

Kinetic:       -189.328700
Potential:      +28.293710
External:        +0.000000
XC:             +55.644815
Entropy (-ST):   -2.097177
Local:           -2.694010
--------------------------
Free energy:   -110.181362
Extrapolated:  -109.132774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52716    1.44666
  0   283     -0.50266    1.34348
  0   284     -0.46793    1.18230
  0   285     -0.43853    1.03736

  1   282     -0.51592    1.40054
  1   283     -0.48988    1.28592
  1   284     -0.46545    1.17030
  1   285     -0.41421    0.91594


Fermi level: -0.43106

No gap

Forces in eV/Ang:
  0 Pd    0.19814    0.02989    0.23023
  1 Pd    0.03577   -0.01137    0.10648
  2 Pd   -0.05373    0.11828   -0.02565
  3 Pd   -0.04633    0.03169    0.00874
  4 Pd   -0.15072   -0.07234   -0.10232
  5 Au    0.03870   -0.08325   -0.24759
  6 Pd    0.04485    0.08083    0.01769
  7 Au   -0.20125   -0.18261    0.07130
  8 Pd    0.08845   -0.03409    0.06914
  9 Pd    0.02921   -0.00913   -0.00496
 10 Pd   -0.06088   -0.02181   -0.03773
 11 Pd    0.07150    0.02838   -0.07184
 12 Pd   -0.02851   -0.00745    0.11213
 13 Pd   -0.04532   -0.05338   -0.01335
 14 Pd    0.00900    0.05348    0.07965
 15 Pd   -0.00825    0.04843    0.02408
 16 Pd    0.05065    0.01177    0.07379
 17 Pd    0.08001   -0.03439    0.02583
 18 Pd    0.05361    0.01373    0.20475
 19 Pd    0.04121   -0.03634    0.17732
 20 Pd    0.01632    0.00459    0.03577
 21 Pd   -0.02109   -0.02654   -0.05435
 22 Pd   -0.02686    0.04196   -0.12329
 23 Au   -0.10824   -0.00389   -0.05719
 24 Au    0.08839   -0.01249   -0.15798
 25 Au    0.04031   -0.10458   -0.17290
 26 Pd   -0.08707    0.04803    0.00678
 27 Au    0.01852    0.10968   -0.12434
 28 Pd   -0.04526    0.06299   -0.08971
 29 Pd    0.01598   -0.01866    0.05366
 30 Pd    0.00009    0.03794    0.03168
 31 Au   -0.02749   -0.04579    0.08249
 32 Au   -0.04069    0.06501    0.13324
 33 Pd    0.02039   -0.04507    0.01677
 34 Pd    0.17040    0.06305    0.13150
 35 Pd    0.04130   -0.03552    0.04583
 36 Pd   -0.06158    0.03913   -0.09384
 37 Pd   -0.13805   -0.04498   -0.30648

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.321156    0.013024   10.112037    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091002    2.204966   10.107846    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600953    4.045878   10.899073    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789761    1.842585   10.895710    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245155    3.678050   11.670743    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445130    1.487831   11.584500    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972250    3.293087   12.530278    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.164551    1.123595   12.544389    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707103    2.919507   13.363101    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.933103    0.742162   13.360635    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368510    2.589797   14.208846    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574844    0.367262   14.196056    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055165    2.205517   15.000209    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.247748    0.015613   15.017677    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807501    1.837634   15.818664    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611019    4.014813   15.808411    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492835    1.451088   16.611994    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306643    3.667463   16.617453    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188582    1.105449   17.498041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980363    3.290922   17.504788    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905770    0.735763   18.267343    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667161    2.921114   18.238867    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579785    0.359445   19.033991    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.367496    2.563810   19.078138    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.872099    4.348604    9.999960    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.718628    6.573282    9.984104    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350115    6.222574   10.893568    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.018048    5.823506   11.661271    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.789757    5.479387   12.540011    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.505752    5.117448   13.346161    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.149267    4.768168   14.182453    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.677908    6.612923   14.998815    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.846233    4.381780   15.002638    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407194    6.221062   15.808832    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.091367    5.884003   16.678714    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778720    5.485162   17.476220    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475022    5.153572   18.232471    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139295    4.750262   18.972420    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:59:27  -112.982799  -1.92
iter:   2 03:00:18  -136.089486  -1.37  -1.92
iter:   3 03:01:08  -111.871332  -1.99  -1.53
iter:   4 03:02:00  -109.442377  -2.50  -2.11
iter:   5 03:02:50  -109.272793  -3.22  -2.60
iter:   6 03:03:42  -109.243155c -3.42  -2.78
iter:   7 03:04:33  -109.240046c -4.26  -2.94
iter:   8 03:05:26  -109.225061c -4.52  -2.92
iter:   9 03:06:19  -109.220836c -4.37  -3.07
iter:  10 03:07:10  -109.217652c -4.76  -3.27
iter:  11 03:08:02  -109.217162c -5.39  -3.40
iter:  12 03:08:53  -109.221936c -4.99  -3.44
iter:  13 03:09:47  -109.216523c -5.20  -3.39
iter:  14 03:10:40  -109.216807c -5.64  -3.44
iter:  15 03:11:31  -109.216638c -5.85  -3.70
iter:  16 03:12:22  -109.216455c -5.72  -3.88
iter:  17 03:13:15  -109.216476c -6.33  -4.16c
iter:  18 03:14:07  -109.216425c -6.63  -4.26c
iter:  19 03:15:00  -109.216676c -6.79  -4.39c
iter:  20 03:15:51  -109.216281c -7.09  -4.43c
iter:  21 03:16:42  -109.216460c -7.31  -4.41c
iter:  22 03:17:34  -109.216483c -7.43c -4.67c

Converged after 22 iterations.

Dipole moment: (0.365601, -0.281640, 0.024555) |e|*Ang

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

Kinetic:       -190.126724
Potential:      +28.831754
External:        +0.000000
XC:             +55.808547
Entropy (-ST):   -2.087777
Local:           -2.686171
--------------------------
Free energy:   -110.260372
Extrapolated:  -109.216483

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53820    1.44518
  0   283     -0.51122    1.33085
  0   284     -0.47697    1.17082
  0   285     -0.45277    1.05150

  1   282     -0.52374    1.38539
  1   283     -0.50416    1.29903
  1   284     -0.47281    1.15058
  1   285     -0.42230    0.89953


Fermi level: -0.44246

No gap

Forces in eV/Ang:
  0 Pd    0.16131   -0.00802    0.04058
  1 Pd    0.02310   -0.01207    0.10131
  2 Pd   -0.09020    0.02702   -0.01839
  3 Pd   -0.03625    0.02029    0.01652
  4 Pd   -0.01348   -0.06310   -0.01588
  5 Au   -0.02074   -0.03325   -0.11563
  6 Pd   -0.03387    0.05346    0.04452
  7 Au    0.00747   -0.03397    0.11813
  8 Pd    0.02295    0.01792    0.00113
  9 Pd   -0.10581   -0.00145    0.00046
 10 Pd    0.01024   -0.04981   -0.08487
 11 Pd    0.06558    0.01452   -0.09791
 12 Pd    0.01629   -0.04929    0.03694
 13 Pd    0.03185   -0.06656    0.00155
 14 Pd   -0.02757   -0.00985    0.00669
 15 Pd   -0.02433    0.04255    0.00543
 16 Pd    0.05278    0.02505    0.01053
 17 Pd    0.00669   -0.06748   -0.07571
 18 Pd    0.04895   -0.00515    0.12106
 19 Pd    0.03533   -0.03217    0.08820
 20 Pd   -0.00973   -0.00410    0.04280
 21 Pd    0.02276    0.01085    0.01899
 22 Pd   -0.02918    0.04989   -0.01694
 23 Au   -0.10611    0.01812   -0.01219
 24 Au    0.05584    0.02639   -0.05937
 25 Au   -0.01024   -0.00344   -0.06011
 26 Pd    0.00006    0.05539    0.00358
 27 Au   -0.00646   -0.03666   -0.01481
 28 Pd   -0.05792    0.04897   -0.04912
 29 Pd   -0.03544    0.03319    0.04391
 30 Pd    0.06222    0.00101   -0.05555
 31 Au   -0.05141   -0.02697    0.00826
 32 Au    0.00666    0.03723    0.04658
 33 Pd    0.01550   -0.00699   -0.04700
 34 Pd    0.16322    0.06298    0.00662
 35 Pd    0.02018   -0.01122    0.04180
 36 Pd   -0.06000   -0.01283   -0.02587
 37 Pd   -0.10763   -0.00894   -0.04825

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356300    0.014609   10.129995    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097955    2.204057   10.131690    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588612    4.054977   10.897610    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782918    1.848066   10.899614    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.234301    3.669528   11.660140    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.436167    1.484899   11.541566    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968145    3.302032   12.537909    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.159488    1.118893   12.566502    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715203    2.919586   13.367551    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.924193    0.743336   13.363067    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366511    2.586109   14.202675    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584023    0.370164   14.185099    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053794    2.199202   15.010673    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.246262    0.007167   15.023212    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806052    1.838214   15.823807    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611158    4.019622   15.810520    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503115    1.452673   16.613260    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313788    3.657284   16.605735    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198934    1.106018   17.529714    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987910    3.284292   17.532108    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906421    0.735748   18.275500    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666325    2.920555   18.236859    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573592    0.366616   19.021166    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.346931    2.566317   19.074755    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.882729    4.344302    9.976298    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.727030    6.567070    9.957375    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342980    6.230897   10.895134    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.008012    5.813816   11.648795    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.784012    5.485303   12.533057    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.504269    5.120082   13.353872    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.153940    4.769991   14.177670    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.671948    6.611011   15.004147    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.842542    4.386230   15.015383    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.414109    6.217893   15.803006    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122114    5.898420   16.691731    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784590    5.481024   17.489133    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463140    5.156529   18.221869    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.114041    4.745912   18.940879    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:18:51  -110.564407  -2.10
iter:   2 03:19:45  -121.124876  -1.83  -2.15
iter:   3 03:20:37  -110.063700  -2.30  -1.72
iter:   4 03:21:28  -109.294138  -2.93  -2.31
iter:   5 03:22:21  -109.278058  -3.58  -2.90
iter:   6 03:23:13  -109.266192c -4.23  -2.95
iter:   7 03:24:06  -109.263927c -4.58  -3.10
iter:   8 03:24:58  -109.258608c -4.39  -3.16
iter:   9 03:25:51  -109.258627c -4.97  -3.39
iter:  10 03:26:45  -109.256439c -5.18  -3.48
iter:  11 03:27:36  -109.257906c -5.30  -3.55
iter:  12 03:28:29  -109.257086c -5.60  -3.70
iter:  13 03:29:22  -109.256582c -5.94  -3.83
iter:  14 03:30:14  -109.256890c -6.09  -3.74
iter:  15 03:31:07  -109.256937c -6.06  -4.00c
iter:  16 03:31:59  -109.256699c -6.49  -4.18c
iter:  17 03:32:52  -109.257123c -6.64  -4.24c
iter:  18 03:33:44  -109.256758c -6.91  -4.21c
iter:  19 03:34:37  -109.256693c -7.02  -4.44c
iter:  20 03:35:29  -109.256820c -7.35  -4.50c
iter:  21 03:36:21  -109.256730c -7.46c -4.58c

Converged after 21 iterations.

Dipole moment: (0.287005, 0.086695, -0.013031) |e|*Ang

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

Kinetic:       -190.791630
Potential:      +29.287984
External:        +0.000000
XC:             +55.958994
Entropy (-ST):   -2.075971
Local:           -2.674092
--------------------------
Free energy:   -110.294716
Extrapolated:  -109.256730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54904    1.44407
  0   283     -0.52075    1.32376
  0   284     -0.48624    1.16185
  0   285     -0.46785    1.07121

  1   282     -0.53084    1.36818
  1   283     -0.51677    1.30586
  1   284     -0.48068    1.13467
  1   285     -0.43062    0.88567


Fermi level: -0.45358

No gap

Forces in eV/Ang:
  0 Pd    0.04575   -0.00291   -0.01724
  1 Pd    0.00724    0.01786    0.05343
  2 Pd   -0.03091   -0.01121    0.00705
  3 Pd   -0.03093    0.01255    0.03057
  4 Pd   -0.02402   -0.04033    0.02405
  5 Au    0.04316   -0.03065   -0.02308
  6 Pd    0.00438    0.02463    0.04024
  7 Au   -0.00626   -0.00329    0.02479
  8 Pd   -0.03911    0.02662   -0.02588
  9 Pd   -0.05487    0.00501   -0.00328
 10 Pd    0.01534   -0.02092   -0.07798
 11 Pd    0.01085    0.01824   -0.06707
 12 Pd    0.04630   -0.01199    0.04941
 13 Pd    0.03740   -0.02518    0.00344
 14 Pd   -0.00197   -0.04051   -0.02657
 15 Pd   -0.01569   -0.01033   -0.02129
 16 Pd    0.01369    0.00854   -0.05500
 17 Pd   -0.00751   -0.01506   -0.07773
 18 Pd    0.02741    0.02305    0.05224
 19 Pd   -0.00777    0.00847   -0.00107
 20 Pd   -0.00335   -0.01627    0.01679
 21 Pd    0.01298    0.01541    0.03001
 22 Pd   -0.02509   -0.00981    0.01135
 23 Au   -0.04646    0.03356    0.00665
 24 Au   -0.00019    0.02122    0.01384
 25 Au    0.03033    0.03199    0.02439
 26 Pd    0.00670    0.01362    0.01300
 27 Au    0.02824   -0.00591   -0.02768
 28 Pd   -0.05272   -0.00352   -0.02124
 29 Pd   -0.02386    0.03740   -0.01508
 30 Pd    0.03230   -0.01945   -0.03435
 31 Au   -0.01860   -0.01169    0.02374
 32 Au    0.03763   -0.04930    0.01345
 33 Pd    0.04158    0.02093   -0.03603
 34 Pd    0.01741    0.00322   -0.01186
 35 Pd   -0.00159    0.00372    0.03460
 36 Pd   -0.00583   -0.01838   -0.00216
 37 Pd   -0.06481    0.02298    0.05022

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371383    0.015156   10.134113    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100951    2.206300   10.144924    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582437    4.056568   10.898406    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777294    1.851251   10.904535    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.227076    3.662767   11.659340    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.438976    1.480596   11.524960    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968253    3.307257   12.544696    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.155967    1.117132   12.574847    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712892    2.922390   13.366113    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916959    0.744433   13.363543    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367233    2.583417   14.192739    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587206    0.373251   14.175012    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058618    2.196678   15.020195    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249412    0.002518   15.025662    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806071    1.833716   15.822413    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609888    4.019048   15.808522    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507383    1.453676   16.606651    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315581    3.653350   16.593653    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.205095    1.109356   17.545483    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988885    3.283677   17.540306    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906568    0.733803   18.279603    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666944    2.921915   18.239215    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568812    0.366771   19.017877    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.335958    2.571007   19.074503    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.885385    4.344579    9.970340    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.734486    6.568580    9.951575    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.340873    6.234333   10.897299    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.008047    5.810770   11.640606    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776655    5.485874   12.528867    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501736    5.124833   13.353769    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.158034    4.768287   14.173174    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.668719    6.609440   15.009195    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.845624    4.380759   15.020977    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.421636    6.219426   15.797613    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.131786    5.902666   16.695349    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786152    5.480149   17.497364    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.459441    5.155794   18.218045    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.098911    4.747314   18.935811    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:37:39  -109.376239  -2.74
iter:   2 03:38:29  -110.551911  -2.87  -2.65
iter:   3 03:39:20  -109.314478  -3.24  -2.18
iter:   4 03:40:13  -109.272879  -4.03  -2.89
iter:   5 03:41:03  -109.270030c -4.62  -3.33
iter:   6 03:41:57  -109.270728c -4.96  -3.36
iter:   7 03:42:47  -109.268246c -4.91  -3.50
iter:   8 03:43:38  -109.268526c -5.50  -3.61
iter:   9 03:44:31  -109.269401c -5.58  -3.79
iter:  10 03:45:21  -109.268249c -5.93  -3.90
iter:  11 03:46:13  -109.268888c -6.09  -3.90
iter:  12 03:47:05  -109.268736c -6.41  -4.12c
iter:  13 03:47:56  -109.268573c -6.47  -4.25c
iter:  14 03:48:48  -109.268640c -6.86  -4.43c
iter:  15 03:49:39  -109.268491c -7.17  -4.46c
iter:  16 03:50:32  -109.268703c -7.26  -4.48c
iter:  17 03:51:24  -109.268524c -7.47c -4.50c

Converged after 17 iterations.

Dipole moment: (0.316518, 0.315048, -0.039755) |e|*Ang

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

Kinetic:       -191.092653
Potential:      +29.519119
External:        +0.000000
XC:             +56.003593
Entropy (-ST):   -2.070844
Local:           -2.663161
--------------------------
Free energy:   -110.303946
Extrapolated:  -109.268524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55357    1.44439
  0   283     -0.52450    1.32065
  0   284     -0.49057    1.16129
  0   285     -0.47393    1.07933

  1   282     -0.53448    1.36467
  1   283     -0.52186    1.30873
  1   284     -0.48387    1.12848
  1   285     -0.43316    0.87626


Fermi level: -0.45803

No gap

Forces in eV/Ang:
  0 Pd    0.00885   -0.00115   -0.04978
  1 Pd   -0.00840    0.02464    0.01956
  2 Pd    0.00044   -0.02273    0.00819
  3 Pd    0.02021    0.00733    0.02497
  4 Pd    0.00327    0.01774    0.02292
  5 Au   -0.00244   -0.00921   -0.00171
  6 Pd   -0.01349   -0.00986    0.02016
  7 Au    0.02501    0.01111   -0.00106
  8 Pd   -0.01289    0.00374   -0.03024
  9 Pd   -0.02550   -0.00438    0.00837
 10 Pd   -0.00146    0.00874   -0.03680
 11 Pd    0.00109    0.00538   -0.03795
 12 Pd    0.01507   -0.01586    0.00989
 13 Pd    0.02233   -0.00806    0.00822
 14 Pd    0.01767   -0.03908   -0.00207
 15 Pd    0.01003   -0.01504   -0.02093
 16 Pd    0.00646    0.00540   -0.02788
 17 Pd   -0.01681    0.01467   -0.00724
 18 Pd   -0.01261    0.02238    0.01887
 19 Pd   -0.01362    0.02316   -0.01049
 20 Pd    0.00610   -0.00239    0.00000
 21 Pd   -0.01008   -0.00165    0.00469
 22 Pd   -0.00396   -0.00446    0.00648
 23 Au   -0.01418    0.01316   -0.00707
 24 Au   -0.00492    0.01696    0.02085
 25 Au    0.01664    0.01877    0.04143
 26 Pd    0.02050   -0.01142    0.00743
 27 Au   -0.00190   -0.01803   -0.01440
 28 Pd   -0.01368   -0.00212    0.00930
 29 Pd   -0.01509    0.02124   -0.01084
 30 Pd    0.01160   -0.00240   -0.02986
 31 Au   -0.00008   -0.02430    0.01818
 32 Au    0.02747   -0.01935    0.01681
 33 Pd    0.01317    0.00869   -0.02145
 34 Pd   -0.02761   -0.01879   -0.01106
 35 Pd   -0.01533    0.00739    0.01784
 36 Pd    0.00387   -0.01200   -0.01263
 37 Pd   -0.01975    0.01417    0.03914

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.376246    0.015141   10.129236    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100540    2.209824   10.150401    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580819    4.054363   10.899429    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778483    1.852916   10.908759    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.225604    3.663146   11.661979    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.439757    1.477969   11.521153    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966733    3.307498   12.548781    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.157685    1.117228   12.576671    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710962    2.923434   13.362084    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.911937    0.743999   13.364571    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367074    2.583646   14.185376    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588431    0.374714   14.167439    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061631    2.194017   15.023843    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253023    0.000136   15.026913    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808236    1.827928   15.822042    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610659    4.017331   15.805481    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509273    1.454749   16.602052    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313927    3.654191   16.590251    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204949    1.112933   17.551676    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987460    3.286398   17.540949    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907354    0.733069   18.280589    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665901    2.921976   18.240292    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567223    0.366465   19.017877    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.331450    2.573693   19.073337    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.885670    4.347146    9.971635    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.737936    6.571057    9.955597    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.342942    6.233867   10.898699    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.008352    5.808566   11.636876    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772941    5.486116   12.528669    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499152    5.128594   13.352583    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160634    4.767719   14.168375    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.667780    6.605668   15.012818    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.849819    4.377491   15.024718    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.424825    6.220744   15.793731    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.130923    5.901270   16.694792    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784606    5.480843   17.501327    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458961    5.154060   18.215467    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.092863    4.749346   18.939356    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:52:41  -109.316736  -3.29
iter:   2 03:53:35  -110.290901  -3.12  -2.80
iter:   3 03:54:27  -109.282581  -3.51  -2.22
iter:   4 03:55:20  -109.273402  -4.44  -3.29
iter:   5 03:56:14  -109.273272c -5.26  -3.54
iter:   6 03:57:06  -109.273153c -5.51  -3.60
iter:   7 03:57:59  -109.273216c -5.60  -3.76
iter:   8 03:58:51  -109.273389c -5.98  -3.98
iter:   9 03:59:44  -109.272925c -6.16  -4.11c
iter:  10 04:00:36  -109.274079c -6.37  -4.14c
iter:  11 04:01:28  -109.273413c -6.59  -3.98
iter:  12 04:02:19  -109.273334c -6.86  -4.30c
iter:  13 04:03:12  -109.273203c -7.07  -4.45c
iter:  14 04:04:04  -109.273135c -7.24  -4.63c
iter:  15 04:04:57  -109.273198c -7.41c -4.67c

Converged after 15 iterations.

Dipole moment: (0.380520, 0.420427, -0.053498) |e|*Ang

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

Kinetic:       -191.041765
Potential:      +29.472356
External:        +0.000000
XC:             +55.998584
Entropy (-ST):   -2.069293
Local:           -2.667727
--------------------------
Free energy:   -110.307845
Extrapolated:  -109.273198

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55368    1.44375
  0   283     -0.52476    1.32060
  0   284     -0.49110    1.16258
  0   285     -0.47460    1.08135

  1   282     -0.53571    1.36884
  1   283     -0.52191    1.30778
  1   284     -0.48369    1.12628
  1   285     -0.43249    0.87166


Fermi level: -0.45830

No gap

Forces in eV/Ang:
  0 Pd    0.01262    0.00478   -0.02344
  1 Pd    0.00089    0.01712    0.00653
  2 Pd    0.00800    0.00096   -0.00111
  3 Pd   -0.00081    0.00556    0.00570
  4 Pd   -0.00509    0.00829    0.00708
  5 Au    0.01664   -0.00629   -0.00453
  6 Pd   -0.00065   -0.00546    0.01332
  7 Au   -0.00233   -0.00113   -0.01747
  8 Pd   -0.00409   -0.00230   -0.00037
  9 Pd    0.00406   -0.00576    0.01474
 10 Pd    0.00371    0.00834   -0.00568
 11 Pd    0.00679    0.00084   -0.00879
 12 Pd   -0.00774   -0.00235    0.01422
 13 Pd   -0.00063    0.00147    0.00689
 14 Pd    0.01121   -0.01412   -0.00133
 15 Pd    0.01012   -0.01528   -0.01003
 16 Pd    0.00797   -0.00624   -0.01589
 17 Pd    0.00104    0.01155   -0.00356
 18 Pd   -0.01029    0.00604    0.01007
 19 Pd   -0.01049    0.00790    0.00167
 20 Pd   -0.00133    0.00372    0.00059
 21 Pd   -0.01526   -0.00199   -0.01068
 22 Pd    0.00070   -0.00025   -0.00807
 23 Au   -0.00661    0.00093   -0.00671
 24 Au    0.00088    0.00412    0.01463
 25 Au    0.00505    0.00969    0.03023
 26 Pd   -0.00314   -0.01164   -0.00459
 27 Au    0.00849   -0.00049   -0.01894
 28 Pd   -0.00293   -0.00896    0.01513
 29 Pd   -0.00353    0.00796   -0.00455
 30 Pd    0.00252    0.00352   -0.00007
 31 Au    0.00298   -0.00776    0.01937
 32 Au    0.00227   -0.01660    0.00940
 33 Pd    0.01132   -0.00017   -0.01451
 34 Pd   -0.01994   -0.00803   -0.00469
 35 Pd   -0.00922    0.00715    0.01752
 36 Pd   -0.00674    0.00278   -0.01872
 37 Pd   -0.00606    0.00706    0.01093

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.293    19.293   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.834    91.834   1.3% ||
Hamiltonian:                                15.093     0.090   0.0% |
 Atomic:                                     2.475     1.426   0.0% |
  XC Correction:                             1.049     1.049   0.0% |
 Calculate atomic Hamiltonians:              7.841     7.841   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 4.616     4.616   0.1% |
LCAO initialization:                        55.415     0.407   0.0% |
 LCAO eigensolver:                           5.149     0.001   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.354     0.354   0.0% |
  Orbital Layouts:                           0.260     0.260   0.0% |
  Potential matrix:                          4.428     4.428   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              48.457    48.457   0.7% |
 Set positions (LCAO WFS):                   1.402     0.320   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.683     0.683   0.0% |
  ST tci:                                    0.307     0.307   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.497     0.497   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                7066.465   233.131   3.2% ||
 Davidson:                                5987.494  1244.346  17.1% |------|
  Apply H:                                 544.250   533.049   7.3% |--|
   HMM T:                                   11.201    11.201   0.2% |
  Subspace diag:                          1025.108     0.039   0.0% |
   calc_h_matrix:                          724.931   181.447   2.5% ||
    Apply H:                               543.484   531.709   7.3% |--|
     HMM T:                                 11.774    11.774   0.2% |
   diagonalize:                             20.694    20.694   0.3% |
   rotate_psi:                             279.444   279.444   3.8% |-|
  calc. matrices:                         2231.914  1154.942  15.9% |-----|
   Apply H:                               1076.972  1055.150  14.5% |-----|
    HMM T:                                  21.822    21.822   0.3% |
  diagonalize:                             371.391   371.391   5.1% |-|
  rotate_psi:                              570.486   570.486   7.8% |--|
 Density:                                  496.420     0.008   0.0% |
  Atomic density matrices:                   1.323     1.323   0.0% |
  Mix:                                     192.318   192.318   2.6% ||
  Multipole moments:                         0.118     0.118   0.0% |
  Pseudo density:                          302.654   302.646   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              325.630     1.910   0.0% |
  Atomic:                                   53.689    29.920   0.4% |
   XC Correction:                           23.768    23.768   0.3% |
  Calculate atomic Hamiltonians:           165.874   165.874   2.3% ||
  Communicate:                               0.609     0.609   0.0% |
  Poisson:                                   1.367     1.367   0.0% |
  XC 3D grid:                              102.182   102.182   1.4% ||
 Orthonormalize:                            23.790     0.003   0.0% |
  calc_s_matrix:                             3.972     3.972   0.1% |
  inverse-cholesky:                          0.526     0.526   0.0% |
  projections:                              12.975    12.975   0.2% |
  rotate_psi_s:                              6.314     6.314   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.130    35.130   0.5% |
-------------------------------------------------------------------
Total:                                              7283.757 100.0%

Memory usage: 901.05 MiB
Date: Mon Mar 27 04:05:12 2023
