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

User:   lacmarco@node495.cluster
Date:   Mon Mar 27 06:29:30 2023
Arch:   x86_64
Pid:    31621
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: -8007837.612181

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: 176.14 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 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 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:31:34  -146.331964
iter:   2 06:32:22  -137.505583  -1.29  -1.20
iter:   3 06:33:10  -137.377656  -1.56  -1.26
iter:   4 06:34:00  -162.634642  -0.95  -1.27
iter:   5 06:34:48  -135.799120  -0.62  -1.23
iter:   6 06:35:39  -123.041219  -1.53  -1.62
iter:   7 06:36:27  -116.189075  -1.57  -1.77
iter:   8 06:37:16  -115.361149  -2.38  -1.79
iter:   9 06:38:07  -114.310806  -2.18  -1.87
iter:  10 06:38:56  -113.075416  -2.19  -1.94
iter:  11 06:39:46  -112.919345  -2.99  -2.12
iter:  12 06:40:34  -112.813065c -3.14  -2.15
iter:  13 06:41:24  -112.759573c -3.20  -2.21
iter:  14 06:42:13  -112.575412c -2.94  -2.24
iter:  15 06:43:02  -112.551035c -3.19  -2.37
iter:  16 06:43:52  -112.524265c -3.80  -2.48
iter:  17 06:44:42  -112.515090c -3.62  -2.56
iter:  18 06:45:30  -112.602981c -3.77  -2.69
iter:  19 06:46:18  -112.506626c -4.03  -2.53
iter:  20 06:47:06  -112.501210c -4.30  -2.80
iter:  21 06:47:58  -112.498562c -4.45  -2.89
iter:  22 06:48:48  -112.495702c -4.59  -2.98
iter:  23 06:49:36  -112.495568c -4.84  -3.11
iter:  24 06:50:27  -112.495090c -4.58  -3.22
iter:  25 06:51:15  -112.498469c -5.18  -3.25
iter:  26 06:52:07  -112.491945c -5.17  -3.26
iter:  27 06:52:55  -112.491749c -5.55  -3.50
iter:  28 06:53:46  -112.490846c -5.58  -3.58
iter:  29 06:54:36  -112.490771c -5.87  -3.78
iter:  30 06:55:25  -112.490690c -6.41  -4.01c
iter:  31 06:56:15  -112.491242c -6.19  -4.04c
iter:  32 06:57:05  -112.490850c -6.93  -3.99
iter:  33 06:57:54  -112.491053c -7.05  -4.30c
iter:  34 06:58:45  -112.490977c -7.53c -4.32c

Converged after 34 iterations.

Dipole moment: (-0.984294, -0.406437, 0.097209) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -190.244138
Potential:      +20.883221
External:        +0.000000
XC:             +60.996469
Entropy (-ST):   -2.252525
Local:           -3.000266
--------------------------
Free energy:   -113.617240
Extrapolated:  -112.490977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41475    1.45994
  0   293     -0.37724    1.30016
  0   294     -0.36845    1.25965
  0   295     -0.34714    1.15784

  1   292     -0.38910    1.35312
  1   293     -0.37958    1.31079
  1   294     -0.35766    1.20870
  1   295     -0.32481    1.04753


Fermi level: -0.31530

No gap

Forces in eV/Ang:
  0 Pd    0.17347   -0.01373    0.54930
  1 Au    0.16311   -0.10177   -0.14173
  2 Au   -0.01782    0.07786   -0.64871
  3 Pd    0.01260   -0.14516   -0.01363
  4 Au    0.02464    0.09269   -0.45680
  5 Pd   -0.03200   -0.35830   -0.25571
  6 Pd   -0.06237    0.12780    0.11075
  7 Pd   -0.09583   -0.20027    0.14481
  8 Au   -0.02004   -0.06475    0.03279
  9 Pd   -0.11808   -0.21517   -0.05476
 10 Pd    0.09658   -0.17413    0.15028
 11 Pd    0.19674   -0.23994    0.00685
 12 Pd   -0.07969   -0.12046   -0.14958
 13 Pd   -0.02352   -0.02949   -0.00953
 14 Au   -0.11783   -0.05553    0.19935
 15 Pd   -0.03220    0.24762    0.07519
 16 Pd    0.15823   -0.05621   -0.11067
 17 Au    0.06352   -0.05612    0.07294
 18 Pd    0.19625   -0.08417    0.28385
 19 Pd    0.10985    0.06065    0.37350
 20 Pd   -0.16991   -0.07593    0.06553
 21 Pd   -0.03773    0.13449    0.01669
 22 Au   -0.07146    0.11469    0.44281
 23 Pd    0.05611    0.04037   -0.13215
 24 Pd   -0.04944    0.13074    0.15149
 25 Pd   -0.02165   -0.06099    0.09322
 26 Pd    0.01596    0.29295   -0.01366
 27 Pd   -0.02432    0.09774   -0.20537
 28 Pd   -0.21325    0.27132    0.10978
 29 Pd    0.09099    0.28438    0.24241
 30 Pd    0.14016    0.18553    0.04956
 31 Pd   -0.13124   -0.08960   -0.03666
 32 Pd   -0.16020    0.25255   -0.02434
 33 Pd   -0.09896   -0.08954   -0.21024
 34 Pd    0.30907    0.00073   -0.01406
 35 Pd    0.05749    0.02685    0.19470
 36 Pd   -0.15731   -0.09502    0.01387
 37 Pd   -0.01432   -0.00809   -0.27908
 38 Pd   -0.11363   -0.09880   -0.56410

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296996   -0.001373   10.123944    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090793    2.188035   10.054841    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.585618    4.037842   10.823368    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793827    1.817327   10.886876    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.282113    3.672956   11.661784    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481617    1.429645   11.681894    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965661    3.310098   12.537764    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167482    1.079079   12.541170    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.687979    2.924475   13.349194    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883343    0.711221   13.340439    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391890    2.547167   14.180169    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.607074    0.342375   14.165825    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066513    2.186166   14.969408    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277297   -0.002949   14.983413    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.780785    1.826290   15.823526    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584180    4.054817   15.811109    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500639    1.459854   16.611749    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.286001    3.658074   16.630110    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196690    1.090689   17.470426    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982883    3.303383   17.479391    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878160    0.725144   18.267820    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686211    2.944399   18.262936    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580254    0.377838   19.124772    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387844    2.568618   19.067277    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864370    4.409498   10.084163    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661981    6.588537   10.078336    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383829    6.257562   10.886873    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.072050    5.871673   11.686928    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745406    5.522662   12.537667    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.493916    5.157599   13.370156    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191081    4.781346   14.170096    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651023    6.585676   14.980699    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853295    4.421679   14.981931    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372337    6.219314   15.782567    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.105388    5.861972   16.621409    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772479    5.498215   17.461511    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.469085    5.119659   18.262653    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.175633    4.761983   19.052584    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.960535    6.951125   19.024082    ( 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 06:59:59  -115.335230  -1.60
iter:   2 07:00:49  -126.259096  -1.71  -2.01
iter:   3 07:01:38  -113.840636  -2.16  -1.68
iter:   4 07:02:29  -112.894076  -2.65  -2.21
iter:   5 07:03:21  -112.796068  -3.36  -2.53
iter:   6 07:04:10  -112.824900c -3.33  -2.67
iter:   7 07:05:02  -112.789080c -3.71  -2.62
iter:   8 07:05:54  -112.725010c -3.75  -2.68
iter:   9 07:06:44  -112.724207c -4.32  -3.02
iter:  10 07:07:36  -112.723903c -4.76  -3.05
iter:  11 07:08:29  -112.719415c -4.95  -3.12
iter:  12 07:09:19  -112.718853c -4.69  -3.22
iter:  13 07:10:09  -112.718962c -4.87  -3.38
iter:  14 07:11:01  -112.719216c -5.41  -3.41
iter:  15 07:11:51  -112.718270c -5.52  -3.55
iter:  16 07:12:42  -112.718645c -5.47  -3.60
iter:  17 07:13:31  -112.717938c -5.79  -3.81
iter:  18 07:14:23  -112.718136c -6.12  -3.94
iter:  19 07:15:12  -112.717915c -6.49  -4.01c
iter:  20 07:16:04  -112.718038c -6.39  -4.09c
iter:  21 07:16:56  -112.717730c -6.75  -4.13c
iter:  22 07:17:48  -112.717879c -6.93  -4.28c
iter:  23 07:18:40  -112.717759c -7.19  -4.31c
iter:  24 07:19:30  -112.717832c -7.28  -4.45c
iter:  25 07:20:21  -112.717782c -7.26  -4.48c
iter:  26 07:21:11  -112.717847c -7.52c -4.60c

Converged after 26 iterations.

Dipole moment: (-1.068343, 0.000738, 0.050317) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -193.993948
Potential:      +23.798857
External:        +0.000000
XC:             +61.608833
Entropy (-ST):   -2.245774
Local:           -3.008701
--------------------------
Free energy:   -113.840734
Extrapolated:  -112.717847

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.42589    1.46135
  0   293     -0.38420    1.28266
  0   294     -0.37683    1.24841
  0   295     -0.35312    1.13434

  1   292     -0.39302    1.32273
  1   293     -0.38491    1.28593
  1   294     -0.36685    1.20107
  1   295     -0.33365    1.03779


Fermi level: -0.32608

No gap

Forces in eV/Ang:
  0 Pd    0.14973   -0.00104    0.28315
  1 Au    0.15524   -0.07130   -0.00359
  2 Au    0.02479   -0.01143   -0.16631
  3 Pd    0.00581    0.00815    0.01998
  4 Au   -0.10780    0.00541   -0.18535
  5 Pd   -0.05164    0.03543   -0.12863
  6 Pd   -0.06889    0.01133    0.01879
  7 Pd   -0.04979    0.11425    0.03143
  8 Au    0.08872    0.02769   -0.06191
  9 Pd   -0.00140   -0.00071    0.02090
 10 Pd    0.00332    0.04404   -0.09822
 11 Pd    0.05564    0.01964   -0.01018
 12 Pd    0.00870   -0.01979    0.01679
 13 Pd   -0.00756    0.03127    0.06001
 14 Au   -0.04259    0.03666    0.02633
 15 Pd   -0.07013    0.01101    0.00784
 16 Pd    0.00159   -0.07984    0.05372
 17 Au    0.10867   -0.00831   -0.06210
 18 Pd    0.16644    0.05483    0.07022
 19 Pd    0.06313    0.01856    0.19797
 20 Pd   -0.00282   -0.07496    0.07659
 21 Pd    0.01199   -0.00628    0.01713
 22 Au   -0.15166    0.06319    0.08700
 23 Pd   -0.00565    0.00441   -0.09920
 24 Pd   -0.03819    0.00052    0.14300
 25 Pd    0.01718   -0.01009    0.03712
 26 Pd   -0.04063    0.08497   -0.00480
 27 Pd   -0.10600   -0.06570   -0.06094
 28 Pd   -0.00648   -0.05134    0.03320
 29 Pd    0.00380   -0.09627   -0.10587
 30 Pd    0.01096   -0.01950   -0.02074
 31 Pd   -0.10396    0.00693    0.03743
 32 Pd   -0.01862   -0.03054    0.06080
 33 Pd    0.06341    0.03028    0.12376
 34 Pd    0.01091    0.02365   -0.03188
 35 Pd    0.07073   -0.03457    0.13661
 36 Pd   -0.03165    0.00578   -0.00151
 37 Pd   -0.04095    0.01919   -0.17822
 38 Pd   -0.07540   -0.06979   -0.31002

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320845   -0.001848   10.174506    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.115106    2.176206   10.050873    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588417    4.038270   10.785619    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794898    1.814808   10.889150    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268633    3.675951   11.626286    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474079    1.425430   11.658772    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955118    3.314733   12.542953    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158610    1.089064   12.548852    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699078    2.926495   13.341912    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880245    0.705816   13.341818    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394708    2.548624   14.171043    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619202    0.339017   14.164664    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065682    2.180607   14.967910    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275728    0.000409   14.991020    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.772310    1.829711   15.831888    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574221    4.062369   15.813990    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504754    1.448033   16.616037    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.301770    3.655602   16.623796    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223285    1.095777   17.486611    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993845    3.307305   17.514482    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873597    0.713474   18.279446    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686847    2.946898   18.265586    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.558672    0.388927   19.147073    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388490    2.570191   19.051051    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858159    4.412793   10.106590    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663692    6.585713   10.085489    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378913    6.275899   10.885909    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.057598    5.865500   11.673894    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739295    5.522651   12.544716    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496658    5.152039   13.362304    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195973    4.783377   14.168610    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.634198    6.584369   14.984685    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846906    4.423922   14.989276    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378180    6.221060   15.793550    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.114444    5.865081   16.616897    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783141    5.494360   17.484171    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461065    5.118069   18.262799    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.169928    4.764292   19.022405    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.947876    6.939565   18.969642    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:22:29  -113.743604  -1.98
iter:   2 07:23:19  -117.001893  -2.11  -2.22
iter:   3 07:24:13  -113.775206  -2.48  -1.96
iter:   4 07:25:03  -112.845788  -3.21  -2.25
iter:   5 07:25:53  -112.851785  -3.58  -2.83
iter:   6 07:26:44  -112.811819c -4.12  -2.77
iter:   7 07:27:34  -112.805408c -4.33  -3.03
iter:   8 07:28:22  -112.803518c -4.46  -3.19
iter:   9 07:29:13  -112.804842c -4.93  -3.33
iter:  10 07:30:03  -112.803102c -5.15  -3.36
iter:  11 07:30:55  -112.803284c -5.43  -3.40
iter:  12 07:31:44  -112.802239c -5.04  -3.53
iter:  13 07:32:33  -112.802162c -5.71  -3.68
iter:  14 07:33:23  -112.801979c -5.89  -3.79
iter:  15 07:34:14  -112.801994c -5.95  -3.94
iter:  16 07:35:04  -112.801769c -6.27  -4.11c
iter:  17 07:35:55  -112.802162c -6.48  -4.09c
iter:  18 07:36:44  -112.801847c -6.82  -4.08c
iter:  19 07:37:36  -112.801844c -6.97  -4.30c
iter:  20 07:38:26  -112.801814c -7.01  -4.44c
iter:  21 07:39:16  -112.801829c -7.28  -4.59c
iter:  22 07:40:06  -112.801781c -7.56c -4.70c

Converged after 22 iterations.

Dipole moment: (-0.715205, 0.404587, 0.004131) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -193.908330
Potential:      +23.599928
External:        +0.000000
XC:             +61.625952
Entropy (-ST):   -2.230735
Local:           -3.003964
--------------------------
Free energy:   -113.917148
Extrapolated:  -112.801781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.43758    1.46502
  0   293     -0.39183    1.26822
  0   294     -0.38456    1.23416
  0   295     -0.35966    1.11359

  1   292     -0.39968    1.30427
  1   293     -0.39314    1.27432
  1   294     -0.37478    1.18749
  1   295     -0.34198    1.02571


Fermi level: -0.33684

No gap

Forces in eV/Ang:
  0 Pd    0.09208    0.00080    0.05124
  1 Au    0.08394   -0.01642    0.02089
  2 Au   -0.00547   -0.02776   -0.06047
  3 Pd    0.02025    0.06245    0.01937
  4 Au   -0.03629   -0.03573   -0.11839
  5 Pd   -0.03188    0.10877   -0.06072
  6 Pd   -0.03691   -0.03729    0.02297
  7 Pd   -0.00325    0.11152    0.05767
  8 Au    0.00055    0.00968   -0.03419
  9 Pd    0.03108    0.06404    0.07159
 10 Pd   -0.02679    0.07615   -0.06350
 11 Pd   -0.04253    0.07632    0.01171
 12 Pd    0.03729    0.01784    0.05309
 13 Pd   -0.00224    0.02985    0.01231
 14 Au    0.00841   -0.00660   -0.02973
 15 Pd    0.01987   -0.05987   -0.02970
 16 Pd   -0.01358    0.01691    0.03411
 17 Au   -0.00716   -0.03983   -0.13286
 18 Pd    0.08344    0.10122   -0.04139
 19 Pd    0.05289    0.00011    0.09306
 20 Pd    0.04695   -0.01961    0.05284
 21 Pd    0.02480   -0.04960    0.02852
 22 Au   -0.10456    0.04314    0.02677
 23 Pd   -0.02272   -0.01173   -0.06820
 24 Pd    0.00175   -0.05313    0.07185
 25 Pd    0.04827   -0.00661    0.03662
 26 Pd   -0.04518   -0.01619   -0.01564
 27 Pd   -0.10431   -0.05587    0.07151
 28 Pd    0.01476   -0.06406    0.01122
 29 Pd    0.00123   -0.05352   -0.07165
 30 Pd   -0.04971   -0.04010   -0.05881
 31 Pd    0.03655   -0.00164    0.03317
 32 Pd    0.02585   -0.10729    0.05308
 33 Pd    0.00805    0.01871    0.04925
 34 Pd   -0.04912    0.00059   -0.09942
 35 Pd    0.02799   -0.05091    0.06145
 36 Pd    0.03832   -0.00937    0.00066
 37 Pd   -0.05897    0.03799   -0.04912
 38 Pd   -0.06236   -0.01777   -0.06506

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344726   -0.002105   10.206754    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.137743    2.168451   10.050392    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588155    4.035578   10.754220    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798450    1.820899   10.892497    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.259545    3.673101   11.590176    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466501    1.434313   11.638398    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945368    3.312741   12.549815    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153816    1.105335   12.562211    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.702197    2.927461   13.335160    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881944    0.710087   13.351975    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393202    2.557476   14.161342    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619869    0.345322   14.166170    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069640    2.179546   14.972843    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274521    0.005379   14.995005    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.769003    1.828834   15.833359    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573609    4.059917   15.811708    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506645    1.446011   16.620557    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.306567    3.647975   16.603322    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247099    1.110978   17.490146    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006902    3.309534   17.545293    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876341    0.705727   18.291953    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690097    2.942536   18.270919    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.535338    0.400653   19.165291    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386248    2.569601   19.033739    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855699    4.408085   10.126658    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671034    6.582845   10.094685    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370960    6.283993   10.883058    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.037263    5.856949   11.677122    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736046    5.517675   12.550377    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499206    5.147165   13.353328    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.192417    4.781146   14.160236    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.632316    6.582219   14.990219    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.846117    4.412878   14.999004    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379490    6.222870   15.800686    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.115085    5.866126   16.600484    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791517    5.486060   17.503486    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461684    5.114592   18.263174    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159172    4.770514   19.001218    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.932830    6.931741   18.933908    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:41:20  -113.316892  -2.15
iter:   2 07:42:11  -118.958686  -2.24  -2.38
iter:   3 07:43:01  -113.091432  -2.64  -1.86
iter:   4 07:43:52  -112.862086  -3.31  -2.54
iter:   5 07:44:40  -112.854995c -4.07  -2.99
iter:   6 07:45:31  -112.852572c -4.44  -3.06
iter:   7 07:46:22  -112.846996c -4.47  -3.12
iter:   8 07:47:12  -112.852934c -4.81  -3.32
iter:   9 07:48:03  -112.846911c -4.97  -3.25
iter:  10 07:48:52  -112.845951c -5.26  -3.45
iter:  11 07:49:43  -112.845631c -5.30  -3.61
iter:  12 07:50:32  -112.845513c -5.62  -3.74
iter:  13 07:51:23  -112.845474c -5.82  -3.82
iter:  14 07:52:15  -112.845145c -6.07  -3.99
iter:  15 07:53:05  -112.845555c -6.37  -4.02c
iter:  16 07:53:56  -112.845214c -6.44  -4.02c
iter:  17 07:54:47  -112.845175c -6.49  -4.17c
iter:  18 07:55:38  -112.845186c -6.95  -4.26c
iter:  19 07:56:27  -112.845162c -7.07  -4.34c
iter:  20 07:57:18  -112.845246c -7.09  -4.44c
iter:  21 07:58:09  -112.845180c -7.52c -4.57c

Converged after 21 iterations.

Dipole moment: (-0.831662, 0.684457, -0.029714) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -194.195959
Potential:      +23.789500
External:        +0.000000
XC:             +61.650151
Entropy (-ST):   -2.214362
Local:           -2.981691
--------------------------
Free energy:   -113.952361
Extrapolated:  -112.845180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.44757    1.46572
  0   293     -0.39935    1.25758
  0   294     -0.39265    1.22602
  0   295     -0.36563    1.09463

  1   292     -0.40740    1.29472
  1   293     -0.40012    1.26114
  1   294     -0.38086    1.16940
  1   295     -0.35072    1.02033


Fermi level: -0.34665

No gap

Forces in eV/Ang:
  0 Pd    0.02866   -0.00767   -0.02977
  1 Au    0.00922   -0.01047    0.01036
  2 Au   -0.00236   -0.01605    0.00708
  3 Pd    0.01942    0.02811    0.00701
  4 Au    0.00311   -0.04244   -0.06220
  5 Pd    0.02033    0.03874    0.00851
  6 Pd   -0.01636   -0.02572    0.02262
  7 Pd    0.00731    0.00978    0.02990
  8 Au   -0.02202    0.03775   -0.01371
  9 Pd    0.00553    0.02252    0.04051
 10 Pd   -0.03741    0.02980   -0.06512
 11 Pd   -0.04477    0.06250    0.00726
 12 Pd    0.03009    0.01635    0.04520
 13 Pd    0.01557   -0.00462   -0.01057
 14 Au    0.04197   -0.01475    0.01853
 15 Pd    0.02555   -0.05468   -0.02821
 16 Pd   -0.02483    0.01300    0.00686
 17 Au   -0.01076    0.01857   -0.04545
 18 Pd   -0.00274    0.02094   -0.04943
 19 Pd   -0.00056    0.01904    0.01840
 20 Pd    0.01661    0.00835    0.02007
 21 Pd    0.01975   -0.02824    0.01481
 22 Au    0.00315   -0.00612   -0.00175
 23 Pd    0.00026   -0.01903   -0.01957
 24 Pd    0.00614   -0.01276    0.00861
 25 Pd    0.03057    0.01629    0.04809
 26 Pd   -0.01499   -0.03971   -0.00188
 27 Pd   -0.02391    0.03125    0.07489
 28 Pd    0.01243   -0.00770    0.01049
 29 Pd   -0.01195   -0.00602   -0.05932
 30 Pd   -0.04320   -0.00704   -0.06481
 31 Pd    0.04653   -0.04478    0.02786
 32 Pd    0.03374   -0.04096    0.02035
 33 Pd    0.00074   -0.00141    0.00124
 34 Pd   -0.05314   -0.00915   -0.07163
 35 Pd   -0.01672   -0.00973   -0.02501
 36 Pd    0.05335   -0.02626   -0.01381
 37 Pd   -0.05126    0.02565   -0.01736
 38 Pd   -0.05254    0.02373    0.04536

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.354092   -0.003181   10.213251    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.144509    2.164791   10.050888    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588007    4.033453   10.745787    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801500    1.824634   10.893987    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257626    3.667903   11.573142    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467289    1.439016   11.634003    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940915    3.309995   12.554344    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153057    1.109060   12.568850    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700738    2.932315   13.331995    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882274    0.712430   13.358408    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388814    2.562054   14.151505    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.615923    0.353060   14.167209    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073660    2.180641   14.978637    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276110    0.005679   14.994837    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.772767    1.826993   15.837155    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575802    4.054062   15.808312    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504587    1.446211   16.622082    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.307381    3.648893   16.594492    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.252811    1.115876   17.486599    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009854    3.312730   17.555835    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877933    0.704516   18.297348    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692967    2.938989   18.273778    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.530519    0.402750   19.170703    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386188    2.567381   19.027173    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855469    4.406488   10.132805    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675957    6.584085   10.102844    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.367622    6.282496   10.882312    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030193    5.859456   11.685279    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.736039    5.516799   12.553373    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498546    5.146084   13.344688    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.187321    4.780656   14.150975    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.636107    6.575943   14.994703    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849248    4.407135   15.003437    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379972    6.222833   15.802143    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.110148    5.865385   16.588830    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791628    5.483454   17.505455    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467340    5.110417   18.261545    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150748    4.774756   18.992807    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.922790    6.932393   18.928521    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:59:26  -112.950750  -2.82
iter:   2 08:00:16  -114.079982  -3.03  -2.74
iter:   3 08:01:08  -112.885683  -3.34  -2.16
iter:   4 08:01:59  -112.861925  -4.47  -2.99
iter:   5 08:02:48  -112.861380c -4.74  -3.30
iter:   6 08:03:38  -112.859011c -5.15  -3.39
iter:   7 08:04:29  -112.858708c -5.10  -3.48
iter:   8 08:05:19  -112.858669c -5.37  -3.65
iter:   9 08:06:10  -112.858350c -5.71  -3.77
iter:  10 08:06:59  -112.858677c -5.72  -3.93
iter:  11 08:07:50  -112.858082c -6.28  -3.96
iter:  12 08:08:41  -112.858163c -6.46  -3.97
iter:  13 08:09:31  -112.858030c -6.53  -4.20c
iter:  14 08:10:22  -112.858040c -6.72  -4.36c
iter:  15 08:11:13  -112.857993c -6.97  -4.48c
iter:  16 08:12:03  -112.858043c -7.34  -4.49c
iter:  17 08:12:57  -112.857986c -7.48c -4.58c

Converged after 17 iterations.

Dipole moment: (-1.065895, 0.711645, -0.034904) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -193.652111
Potential:      +23.293197
External:        +0.000000
XC:             +61.573273
Entropy (-ST):   -2.209590
Local:           -2.967549
--------------------------
Free energy:   -113.962781
Extrapolated:  -112.857986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.44961    1.46575
  0   293     -0.40063    1.25404
  0   294     -0.39431    1.22426
  0   295     -0.36648    1.08878

  1   292     -0.40992    1.29695
  1   293     -0.40069    1.25432
  1   294     -0.38141    1.16219
  1   295     -0.35326    1.02287


Fermi level: -0.34868

No gap

Forces in eV/Ang:
  0 Pd   -0.00034   -0.00697   -0.00939
  1 Au    0.00494   -0.00756    0.02074
  2 Au   -0.00434   -0.00858    0.01065
  3 Pd    0.01024    0.00397    0.01726
  4 Au    0.02317   -0.01709   -0.04198
  5 Pd    0.00791   -0.00363    0.01156
  6 Pd   -0.00446   -0.01034   -0.00014
  7 Pd    0.01692   -0.00884    0.00639
  8 Au   -0.03347    0.01566   -0.01422
  9 Pd    0.00465    0.01931    0.02003
 10 Pd    0.00250    0.00685   -0.01823
 11 Pd   -0.02638    0.03264    0.00038
 12 Pd    0.00776    0.00932    0.02836
 13 Pd    0.00519    0.00798    0.00014
 14 Au    0.00624   -0.00784    0.03031
 15 Pd    0.02998   -0.02777   -0.00448
 16 Pd    0.00767    0.01495   -0.01087
 17 Au   -0.01195   -0.00728   -0.03563
 18 Pd   -0.02241   -0.01274   -0.02451
 19 Pd   -0.00455    0.00809   -0.00147
 20 Pd    0.00713    0.00530    0.01306
 21 Pd    0.00324   -0.00401    0.01256
 22 Au   -0.00146   -0.00366   -0.01384
 23 Pd    0.00557   -0.00842   -0.01421
 24 Pd    0.00080   -0.00170    0.02223
 25 Pd    0.01959    0.01770    0.04792
 26 Pd    0.00582   -0.01130    0.00327
 27 Pd    0.00927    0.02851    0.02738
 28 Pd   -0.00120    0.00121   -0.00285
 29 Pd    0.00390    0.00953   -0.03555
 30 Pd   -0.02737   -0.00501   -0.03653
 31 Pd    0.03566   -0.01786    0.02011
 32 Pd   -0.00349   -0.01563    0.00776
 33 Pd   -0.01209   -0.01023   -0.01242
 34 Pd   -0.01651    0.00133   -0.01996
 35 Pd   -0.01122    0.00319   -0.02082
 36 Pd    0.00035   -0.01126   -0.02737
 37 Pd   -0.02166    0.00851   -0.00535
 38 Pd   -0.01691    0.01144    0.01577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.359986   -0.004749   10.218604    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.150335    2.161174   10.054252    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587362    4.031162   10.740691    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804522    1.826807   10.897689    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.259552    3.663270   11.556201    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468007    1.440324   11.631925    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937489    3.307467   12.556579    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154839    1.110381   12.573430    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695449    2.936739   13.327754    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883093    0.716404   13.364638    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387786    2.565370   14.144041    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.610882    0.361327   14.167663    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076522    2.182198   14.985547    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277357    0.007586   14.995444    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.774437    1.825178   15.844034    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580972    4.047708   15.806419    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505499    1.448015   16.621293    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.306800    3.647391   16.583957    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.253929    1.116641   17.482400    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011503    3.315517   17.562978    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879580    0.703886   18.302753    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694720    2.936978   18.277313    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.526046    0.404178   19.172593    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386991    2.565271   19.020632    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855043    4.405550   10.141029    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681439    6.587117   10.114550    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.366697    6.281589   10.882371    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.027292    5.864207   11.692125    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735300    5.516415   12.554656    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499276    5.146731   13.334880    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.181077    4.779641   14.141141    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.642323    6.570615   15.000127    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.849346    4.402025   15.007230    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378506    6.221317   15.801575    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.106253    5.865579   16.580264    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.790883    5.482376   17.505068    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468944    5.106808   18.256475    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143297    4.778129   18.986123    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.914937    6.933421   18.924189    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:14:13  -112.939325  -2.91
iter:   2 08:15:03  -113.911037  -3.12  -2.80
iter:   3 08:15:54  -112.885032  -3.42  -2.19
iter:   4 08:16:43  -112.867320  -4.51  -3.05
iter:   5 08:17:35  -112.865856c -4.96  -3.29
iter:   6 08:18:24  -112.864903c -5.26  -3.44
iter:   7 08:19:18  -112.864726c -5.21  -3.54
iter:   8 08:20:09  -112.864862c -5.43  -3.72
iter:   9 08:21:01  -112.864591c -5.98  -3.86
iter:  10 08:21:51  -112.865030c -5.87  -3.90
iter:  11 08:22:42  -112.864431c -6.20  -3.95
iter:  12 08:23:31  -112.864456c -6.65  -4.20c
iter:  13 08:24:20  -112.864339c -6.64  -4.25c
iter:  14 08:25:13  -112.864289c -6.79  -4.42c
iter:  15 08:26:03  -112.864358c -7.08  -4.49c
iter:  16 08:26:53  -112.864351c -7.47c -4.56c

Converged after 16 iterations.

Dipole moment: (-1.476034, 0.677948, -0.032746) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -192.920096
Potential:      +22.677289
External:        +0.000000
XC:             +61.449021
Entropy (-ST):   -2.206272
Local:           -2.967428
--------------------------
Free energy:   -113.967487
Extrapolated:  -112.864351

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.45057    1.46581
  0   293     -0.40130    1.25273
  0   294     -0.39586    1.22710
  0   295     -0.36665    1.08489

  1   292     -0.41167    1.30058
  1   293     -0.40008    1.24701
  1   294     -0.38168    1.15888
  1   295     -0.35456    1.02462


Fermi level: -0.34963

No gap

Forces in eV/Ang:
  0 Pd   -0.00600   -0.01037   -0.00445
  1 Au    0.00206   -0.01010    0.00022
  2 Au    0.00829    0.00041    0.00915
  3 Pd    0.00374   -0.01371    0.00340
  4 Au    0.01819    0.00890   -0.01580
  5 Pd    0.00821   -0.01299    0.01764
  6 Pd   -0.00769    0.01187    0.00849
  7 Pd    0.00883   -0.00868    0.00705
  8 Au   -0.00379    0.01018    0.02553
  9 Pd   -0.00354    0.00410    0.02518
 10 Pd    0.00379   -0.01050   -0.02109
 11 Pd    0.00093    0.00745    0.00507
 12 Pd    0.00471   -0.00960   -0.00327
 13 Pd    0.00433   -0.00579    0.00069
 14 Au   -0.00484    0.01013    0.01579
 15 Pd   -0.00886   -0.00887   -0.01874
 16 Pd    0.00175   -0.00646   -0.01383
 17 Au    0.01231    0.00301    0.01223
 18 Pd   -0.01117   -0.02731    0.00005
 19 Pd   -0.02047    0.00045   -0.00887
 20 Pd   -0.02220    0.00563    0.00629
 21 Pd   -0.00806    0.01507    0.00778
 22 Au    0.01102   -0.00686   -0.01916
 23 Pd    0.00963    0.00143   -0.00321
 24 Pd   -0.00126    0.01151    0.00585
 25 Pd   -0.00261   -0.00087    0.02085
 26 Pd    0.02271   -0.00224    0.00569
 27 Pd    0.01633    0.01319    0.00469
 28 Pd   -0.00314    0.01413    0.02191
 29 Pd   -0.00064    0.00139   -0.00891
 30 Pd    0.00128    0.01260   -0.01207
 31 Pd   -0.00173   -0.00982   -0.00484
 32 Pd   -0.00952    0.01634   -0.00763
 33 Pd    0.00344   -0.00548   -0.02270
 34 Pd   -0.00532   -0.00178    0.00948
 35 Pd   -0.01018    0.00701   -0.01966
 36 Pd   -0.01636   -0.00248   -0.02036
 37 Pd   -0.00233   -0.00622   -0.00798
 38 Pd    0.00250    0.00293    0.00083

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.724    17.724   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     92.609    92.609   1.3% ||
Hamiltonian:                                14.504     0.067   0.0% |
 Atomic:                                     3.603     2.442   0.0% |
  XC Correction:                             1.161     1.161   0.0% |
 Calculate atomic Hamiltonians:              6.225     6.225   0.1% |
 Communicate:                                0.246     0.246   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 4.315     4.315   0.1% |
LCAO initialization:                        59.654     0.403   0.0% |
 LCAO eigensolver:                           5.389     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.509     0.509   0.0% |
  Orbital Layouts:                           0.288     0.288   0.0% |
  Potential matrix:                          4.485     4.485   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              52.443    52.443   0.7% |
 Set positions (LCAO WFS):                   1.419     0.341   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.672     0.672   0.0% |
  ST tci:                                    0.313     0.313   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.454     0.454   0.0% |
Redistribute:                                0.094     0.094   0.0% |
SCF-cycle:                                6837.612   231.745   3.3% ||
 Davidson:                                5850.577  1256.738  17.8% |------|
  Apply H:                                 487.461   478.170   6.8% |--|
   HMM T:                                    9.290     9.290   0.1% |
  Subspace diag:                           976.610     0.036   0.0% |
   calc_h_matrix:                          668.726   185.197   2.6% ||
    Apply H:                               483.529   473.881   6.7% |--|
     HMM T:                                  9.648     9.648   0.1% |
   diagonalize:                             18.825    18.825   0.3% |
   rotate_psi:                             289.023   289.023   4.1% |-|
  calc. matrices:                         2144.827  1180.822  16.7% |------|
   Apply H:                                964.005   945.584  13.4% |----|
    HMM T:                                  18.421    18.421   0.3% |
  diagonalize:                             401.783   401.783   5.7% |-|
  rotate_psi:                              583.158   583.158   8.3% |--|
 Density:                                  437.003     0.007   0.0% |
  Atomic density matrices:                   1.327     1.327   0.0% |
  Mix:                                     174.519   174.519   2.5% ||
  Multipole moments:                         0.124     0.124   0.0% |
  Pseudo density:                          261.027   261.020   3.7% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              294.242     1.455   0.0% |
  Atomic:                                   50.824    25.439   0.4% |
   XC Correction:                           25.385    25.385   0.4% |
  Calculate atomic Hamiltonians:           143.178   143.178   2.0% ||
  Communicate:                               2.620     2.620   0.0% |
  Poisson:                                   1.051     1.051   0.0% |
  XC 3D grid:                               95.115    95.115   1.3% ||
 Orthonormalize:                            24.044     0.003   0.0% |
  calc_s_matrix:                             4.118     4.118   0.1% |
  inverse-cholesky:                          0.380     0.380   0.0% |
  projections:                              13.035    13.035   0.2% |
  rotate_psi_s:                              6.508     6.508   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.141    36.141   0.5% |
-------------------------------------------------------------------
Total:                                              7058.795 100.0%

Memory usage: 923.96 MiB
Date: Mon Mar 27 08:27:09 2023
