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

User:   lacmarco@node041.cluster
Date:   Mon Mar 27 02:28:09 2023
Arch:   x86_64
Pid:    68736
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: 174.59 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Au                   
                   APd    Au                   
              Au    Pd       Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Au       
                PPd             Au             
           Au                                  
                          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 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 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 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 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 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 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 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:29:30  -140.206472
iter:   2 02:30:01  -134.229559  -1.32  -1.21
iter:   3 02:30:31  -141.094477  -1.53  -1.25
iter:   4 02:31:01  -125.722551  -1.41  -1.22
iter:   5 02:31:31  -118.795337  -0.66  -1.33
iter:   6 02:32:01  -114.488202  -1.54  -1.66
iter:   7 02:32:31  -111.779829  -2.11  -1.80
iter:   8 02:33:02  -110.006570  -2.04  -1.83
iter:   9 02:33:31  -109.988350  -2.33  -1.95
iter:  10 02:34:01  -108.981278  -2.22  -1.98
iter:  11 02:34:31  -108.900135  -3.13  -2.15
iter:  12 02:35:01  -108.665911  -2.91  -2.15
iter:  13 02:35:31  -108.701217c -3.29  -2.27
iter:  14 02:36:01  -108.517389c -2.90  -2.31
iter:  15 02:36:31  -108.445920c -3.64  -2.44
iter:  16 02:37:01  -108.422159c -3.60  -2.63
iter:  17 02:37:31  -108.411597c -3.80  -2.76
iter:  18 02:38:01  -108.404348c -3.96  -2.92
iter:  19 02:38:31  -108.422765c -4.59  -3.18
iter:  20 02:39:01  -108.403794c -4.83  -2.99
iter:  21 02:39:31  -108.404954c -5.23  -3.38
iter:  22 02:40:01  -108.404044c -5.21  -3.46
iter:  23 02:40:31  -108.403749c -5.86  -3.59
iter:  24 02:41:01  -108.403792c -5.95  -3.63
iter:  25 02:41:31  -108.404040c -5.85  -3.66
iter:  26 02:42:01  -108.403819c -6.03  -3.70
iter:  27 02:42:31  -108.406574c -5.86  -3.74
iter:  28 02:43:01  -108.404402c -6.19  -3.60
iter:  29 02:43:30  -108.404546c -6.78  -4.14c
iter:  30 02:44:01  -108.404342c -6.61  -4.19c
iter:  31 02:44:30  -108.404263c -7.14  -4.32c
iter:  32 02:45:00  -108.404229c -7.35  -4.41c
iter:  33 02:45:29  -108.404351c -7.31  -4.50c
iter:  34 02:45:59  -108.404141c -7.75c -4.64c

Converged after 34 iterations.

Dipole moment: (0.010296, 0.505326, -0.033550) |e|*Ang

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

Kinetic:       -176.104053
Potential:      +17.802098
External:        +0.000000
XC:             +53.651895
Entropy (-ST):   -2.070312
Local:           -2.718926
--------------------------
Free energy:   -109.439297
Extrapolated:  -108.404141

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48936    1.44589
  0   283     -0.47621    1.39172
  0   284     -0.43535    1.20651
  0   285     -0.38254    0.94552

  1   282     -0.46736    1.35359
  1   283     -0.46017    1.32177
  1   284     -0.42401    1.15162
  1   285     -0.40043    1.03492


Fermi level: -0.39345

No gap

Forces in eV/Ang:
  0 Pd    0.09064    0.14639    0.51648
  1 Pd   -0.10736    0.02075    0.32556
  2 Pd    0.27163   -0.02671   -0.14260
  3 Au    0.19716   -0.20425   -0.55267
  4 Pd   -0.00628   -0.13989   -0.44991
  5 Pd    0.22479   -0.15380   -0.27335
  6 Pd   -0.29534    0.07081   -0.09393
  7 Pd   -0.31185    0.08053   -0.10618
  8 Au    0.09419    0.00108    0.03977
  9 Pd   -0.08717   -0.15234    0.07544
 10 Pd   -0.01527   -0.29339    0.13179
 11 Pd    0.23859    0.00455   -0.04140
 12 Au   -0.16559   -0.19532   -0.04688
 13 Pd   -0.01532   -0.01591    0.04187
 14 Au    0.10660   -0.06839    0.30572
 15 Pd    0.05910    0.15772    0.28526
 16 Pd    0.21907   -0.00377    0.12828
 17 Pd   -0.05893   -0.02382    0.37218
 18 Pd   -0.03518   -0.05520    0.34830
 19 Pd   -0.01416    0.14307    0.47835
 20 Pd   -0.06773   -0.13624    0.04832
 21 Pd    0.07316   -0.04091    0.01822
 22 Pd    0.04911    0.00303   -0.25179
 23 Pd   -0.08863    0.00533   -0.46009
 24 Au   -0.26150   -0.01051   -0.35466
 25 Au    0.07619   -0.08236   -0.43605
 26 Pd    0.19093   -0.05808   -0.06790
 27 Pd   -0.19141    0.12257   -0.27901
 28 Pd   -0.18585    0.18331    0.25881
 29 Au   -0.03633    0.17958   -0.06818
 30 Au    0.14787    0.19506   -0.02488
 31 Pd   -0.19148   -0.17834    0.20389
 32 Pd    0.08430    0.38646    0.09894
 33 Pd    0.01890    0.00971    0.30222
 34 Pd    0.16006    0.17373    0.39854
 35 Pd    0.06222    0.00009   -0.05363
 36 Pd    0.05142    0.01704   -0.13521
 37 Pd   -0.27374   -0.07331   -0.62254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288713    0.014639   10.120662    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063745    2.200287   10.101570    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614563    4.027385   10.873979    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.812284    1.811418   10.832972    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279020    3.649698   11.662473    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.507295    1.450095   11.680129    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942364    3.304399   12.517297    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145880    1.107159   12.516072    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699403    2.931057   13.349892    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886434    0.717503   13.353459    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380705    2.535242   14.178319    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611259    0.366824   14.161001    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.057923    2.178680   14.979677    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278117   -0.001591   14.988553    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.803228    1.825004   15.834163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593310    4.045827   15.832117    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506724    1.465098   16.635644    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273755    3.661305   16.660034    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173547    1.093586   17.476871    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970481    3.311625   17.489876    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888378    0.719114   18.266099    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697299    2.926858   18.263088    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592311    0.366672   19.055312    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373370    2.565114   19.034483    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.843164    4.395373   10.033548    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.671766    6.586400   10.025409    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.401326    6.222459   10.881449    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.055340    5.874155   11.679564    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748145    5.513861   12.552570    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.481183    5.147119   13.339096    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.191852    4.782299   14.162652    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644999    6.576802   15.004755    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877744    4.435070   14.994260    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384122    6.229238   15.833813    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090487    5.879271   16.662670    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.772952    5.495539   17.436678    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489958    5.130865   18.247746    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149691    4.755462   19.018238    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:47:02  -127.185379  -1.26
iter:   2 02:47:50  -203.175740  -0.61  -1.57
iter:   3 02:48:38  -116.957181  -1.31  -1.22
iter:   4 02:49:25  -110.447577  -1.91  -1.89
iter:   5 02:50:12  -109.344891  -2.60  -2.21
iter:   6 02:50:58  -109.086444  -2.68  -2.32
iter:   7 02:51:45  -109.158029c -2.83  -2.35
iter:   8 02:52:32  -108.763123  -3.48  -2.33
iter:   9 02:53:19  -108.719741  -3.81  -2.64
iter:  10 02:54:06  -108.708076c -3.60  -2.77
iter:  11 02:54:53  -108.699467c -4.34  -2.94
iter:  12 02:55:40  -108.697248c -4.65  -3.04
iter:  13 02:56:27  -108.707753c -4.90  -3.07
iter:  14 02:57:14  -108.698713c -4.58  -3.04
iter:  15 02:58:01  -108.695200c -4.76  -3.12
iter:  16 02:58:33  -108.694715c -5.17  -3.40
iter:  17 02:59:04  -108.694210c -5.26  -3.55
iter:  18 02:59:35  -108.694283c -5.39  -3.70
iter:  19 03:00:07  -108.693797c -5.80  -3.85
iter:  20 03:00:38  -108.694732c -6.15  -3.83
iter:  21 03:01:10  -108.694110c -6.35  -3.88
iter:  22 03:01:41  -108.694112c -6.48  -4.06c
iter:  23 03:02:12  -108.694107c -6.40  -4.15c
iter:  24 03:02:43  -108.694113c -6.75  -4.20c
iter:  25 03:03:14  -108.694195c -6.96  -4.31c
iter:  26 03:03:45  -108.693998c -7.13  -4.43c
iter:  27 03:04:16  -108.694331c -7.09  -4.33c
iter:  28 03:04:48  -108.694204c -7.14  -4.47c
iter:  29 03:05:19  -108.694187c -7.58c -4.70c

Converged after 29 iterations.

Dipole moment: (-0.346102, -0.209986, 0.061472) |e|*Ang

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

Kinetic:       -182.284851
Potential:      +22.896675
External:        +0.000000
XC:             +54.460100
Entropy (-ST):   -2.069371
Local:           -2.731425
--------------------------
Free energy:   -109.728872
Extrapolated:  -108.694187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49999    1.43658
  0   283     -0.48226    1.36215
  0   284     -0.44781    1.20423
  0   285     -0.39541    0.94519

  1   282     -0.47602    1.33474
  1   283     -0.46613    1.29014
  1   284     -0.43084    1.12168
  1   285     -0.41015    1.01881


Fermi level: -0.40639

No gap

Forces in eV/Ang:
  0 Pd    0.07143    0.09786    0.18667
  1 Pd   -0.02010   -0.00526    0.13989
  2 Pd    0.00695   -0.00633   -0.06209
  3 Au    0.13329   -0.01783   -0.20829
  4 Pd   -0.10051    0.01435   -0.17948
  5 Pd   -0.06075    0.04514   -0.18770
  6 Pd    0.04081    0.00304   -0.03075
  7 Pd   -0.03020   -0.00636    0.04971
  8 Au   -0.07597   -0.03769   -0.07100
  9 Pd   -0.01879    0.06910   -0.07621
 10 Pd   -0.01518    0.10378    0.05088
 11 Pd    0.01292    0.04278    0.01625
 12 Au    0.07703    0.06274    0.13671
 13 Pd   -0.02701   -0.00098    0.08435
 14 Au   -0.05859    0.03870    0.02715
 15 Pd    0.06143   -0.01034    0.01446
 16 Pd    0.08444   -0.05225   -0.06046
 17 Pd    0.11647   -0.03017   -0.15545
 18 Pd    0.08569    0.00314    0.23598
 19 Pd    0.04810   -0.01103    0.19061
 20 Pd   -0.08179   -0.03055    0.10376
 21 Pd   -0.01487   -0.01343    0.08672
 22 Pd    0.01102    0.06479   -0.06276
 23 Pd   -0.08614   -0.02587   -0.12427
 24 Au   -0.04923   -0.05458   -0.09117
 25 Au    0.09607   -0.13164   -0.13992
 26 Pd    0.04447   -0.00319   -0.08562
 27 Pd   -0.09917   -0.05887   -0.12502
 28 Pd   -0.12235    0.01914   -0.10784
 29 Au    0.10035   -0.04026    0.04606
 30 Au   -0.07227   -0.04572    0.08658
 31 Pd    0.00232    0.04519    0.11908
 32 Pd   -0.05208   -0.09709    0.11768
 33 Pd    0.08251   -0.03640   -0.00785
 34 Pd    0.14051    0.07513    0.16222
 35 Pd    0.02857   -0.02386    0.12872
 36 Pd   -0.07671    0.06941    0.05526
 37 Pd   -0.18395   -0.00931   -0.23376

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299815    0.030363   10.156149    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.058726    2.200104   10.126740    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.621728    4.025968   10.862851    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.833649    1.804442   10.793923    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266207    3.648268   11.629434    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.504843    1.452223   11.650143    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940669    3.306422   12.511247    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134853    1.108222   12.519878    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692009    2.926331   13.341863    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882047    0.722686   13.345600    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378439    2.541529   14.187783    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618412    0.372322   14.162090    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.063798    2.182065   14.995822    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274358   -0.002083   15.000153    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.798312    1.828299   15.844663    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602421    4.048176   15.840545    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522439    1.458425   16.630993    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287070    3.656950   16.649059    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183533    1.092704   17.514678    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976215    3.313547   17.524976    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876501    0.712109   18.280295    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697119    2.924218   18.274439    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594838    0.374908   19.041572    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360460    2.561976   19.008167    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.830904    4.388250   10.013844    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.685638    6.567900    9.997677    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.411351    6.220712   10.869086    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.038410    5.869573   11.657347    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728420    5.520517   12.544972    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.492990    5.146203   13.343323    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.186167    4.781052   14.172989    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.640858    6.578368   15.024484    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873132    4.431781   15.011383    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394960    6.224876   15.839821    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.111903    5.892763   16.692344    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777993    5.492534   17.451660    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481481    5.140009   18.251580    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120169    4.752591   18.974361    ( 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 03:06:05  -113.565403  -1.75
iter:   2 03:06:37  -142.197301  -1.28  -1.87
iter:   3 03:07:08  -111.497611  -1.89  -1.48
iter:   4 03:07:39  -109.039708  -2.41  -2.11
iter:   5 03:08:10  -108.913620  -3.33  -2.51
iter:   6 03:08:42  -108.826858c -3.32  -2.61
iter:   7 03:09:14  -108.811713c -4.07  -2.80
iter:   8 03:09:45  -108.816299c -4.08  -2.91
iter:   9 03:10:16  -108.795445c -4.38  -2.91
iter:  10 03:10:47  -108.792967c -4.69  -3.18
iter:  11 03:11:18  -108.793073c -5.13  -3.26
iter:  12 03:11:49  -108.790964c -5.29  -3.34
iter:  13 03:12:20  -108.790484c -4.97  -3.45
iter:  14 03:12:52  -108.792310c -5.54  -3.52
iter:  15 03:13:23  -108.790260c -5.80  -3.67
iter:  16 03:13:55  -108.790201c -5.71  -3.70
iter:  17 03:14:25  -108.790526c -6.01  -3.92
iter:  18 03:14:57  -108.790285c -6.34  -4.04c
iter:  19 03:15:28  -108.790411c -6.63  -4.10c
iter:  20 03:15:59  -108.790372c -6.57  -4.21c
iter:  21 03:16:30  -108.790240c -6.91  -4.39c
iter:  22 03:17:01  -108.790384c -7.44c -4.45c

Converged after 22 iterations.

Dipole moment: (-1.373624, -0.827658, 0.138688) |e|*Ang

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

Kinetic:       -185.855756
Potential:      +25.760463
External:        +0.000000
XC:             +55.070748
Entropy (-ST):   -2.055077
Local:           -2.738300
--------------------------
Free energy:   -109.817923
Extrapolated:  -108.790384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50999    1.42805
  0   283     -0.48981    1.34222
  0   284     -0.45832    1.19657
  0   285     -0.41395    0.97734

  1   282     -0.48915    1.33934
  1   283     -0.47276    1.26491
  1   284     -0.44071    1.11067
  1   285     -0.41452    0.98019


Fermi level: -0.41848

No gap

Forces in eV/Ang:
  0 Pd    0.07883    0.02837   -0.00580
  1 Pd    0.05626   -0.05023    0.04726
  2 Pd   -0.07586    0.02934   -0.00641
  3 Au    0.00687   -0.00648   -0.10212
  4 Pd   -0.05067    0.02780   -0.02010
  5 Pd   -0.08310    0.07990   -0.03049
  6 Pd    0.02847    0.01052    0.02999
  7 Pd    0.03000    0.02131    0.18068
  8 Au   -0.03671    0.03804   -0.06217
  9 Pd   -0.01502   -0.00404   -0.09199
 10 Pd   -0.00525    0.05858   -0.06841
 11 Pd   -0.02964    0.03097   -0.03364
 12 Au    0.04513   -0.00834    0.06951
 13 Pd    0.02810   -0.01738    0.04392
 14 Au    0.02457   -0.00373    0.01885
 15 Pd   -0.00763   -0.05100   -0.02298
 16 Pd   -0.02105   -0.01724   -0.08434
 17 Pd    0.04993   -0.02638   -0.15310
 18 Pd    0.07588    0.03793    0.12563
 19 Pd    0.05200   -0.03865    0.10676
 20 Pd    0.01258    0.01315    0.07614
 21 Pd   -0.02692   -0.01473    0.02183
 22 Pd   -0.03385    0.05404   -0.01266
 23 Pd   -0.05476    0.01510   -0.02939
 24 Au    0.01539   -0.03920   -0.02113
 25 Au    0.08362   -0.04644   -0.02157
 26 Pd   -0.05032    0.02623   -0.03550
 27 Pd   -0.05931   -0.08851    0.04429
 28 Pd    0.00341   -0.01603   -0.06139
 29 Au   -0.07444    0.00715   -0.03613
 30 Au    0.04892   -0.02500   -0.02681
 31 Pd    0.02551    0.00263   -0.00859
 32 Pd   -0.00519   -0.06707    0.05118
 33 Pd    0.03319    0.02176   -0.01710
 34 Pd    0.10907    0.02908    0.01326
 35 Pd    0.02694   -0.05559    0.12561
 36 Pd   -0.06685    0.02826    0.02456
 37 Pd   -0.13021    0.01247   -0.01104

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315396    0.040873   10.172216    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063880    2.193196   10.144913    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.616409    4.029369   10.856879    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.843431    1.798981   10.761090    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255094    3.650097   11.611239    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495034    1.462328   11.633506    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940662    3.309364   12.512538    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132042    1.112515   12.545304    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.685706    2.930292   13.331122    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877559    0.721866   13.331118    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376829    2.548214   14.182546    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619229    0.378416   14.157171    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.069981    2.179581   15.009971    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277011   -0.004879   15.010369    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801568    1.827952   15.854147    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604802    4.043558   15.843244    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526827    1.453925   16.619193    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297452    3.651620   16.628533    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196860    1.097141   17.548022    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985131    3.310370   17.556384    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873880    0.710225   18.295929    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694131    2.920849   18.281175    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591403    0.385074   19.032626    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347759    2.563225   18.990570    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.826256    4.380429   10.000671    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.702562    6.554759    9.981043    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.409546    6.223198   10.859519    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022624    5.857137   11.653563    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.720721    5.522450   12.537080    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.485604    5.149076   13.338681    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.193126    4.779465   14.172028    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.640930    6.577088   15.031667    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872007    4.425911   15.024976    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403154    6.226749   15.842824    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.135707    5.903024   16.707943    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784068    5.483768   17.473308    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.470080    5.146972   18.254600    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.089572    4.752612   18.952110    ( 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 03:17:48  -109.795023  -2.06
iter:   2 03:18:19  -115.671754  -2.06  -2.20
iter:   3 03:18:50  -109.272815  -2.43  -1.84
iter:   4 03:19:22  -108.861106  -3.25  -2.43
iter:   5 03:19:53  -108.875827  -3.69  -2.92
iter:   6 03:20:24  -108.845109c -4.19  -2.82
iter:   7 03:20:56  -108.840451c -4.47  -3.08
iter:   8 03:21:27  -108.838602c -4.55  -3.21
iter:   9 03:21:58  -108.837192c -4.94  -3.35
iter:  10 03:22:30  -108.836965c -4.97  -3.47
iter:  11 03:23:00  -108.836792c -5.42  -3.64
iter:  12 03:23:32  -108.837311c -5.62  -3.46
iter:  13 03:24:03  -108.836264c -5.91  -3.79
iter:  14 03:24:34  -108.836360c -5.79  -3.82
iter:  15 03:25:06  -108.836341c -6.15  -4.05c
iter:  16 03:25:37  -108.836439c -6.50  -4.14c
iter:  17 03:26:08  -108.836395c -6.75  -4.18c
iter:  18 03:26:39  -108.836324c -6.65  -4.27c
iter:  19 03:27:10  -108.836465c -7.13  -4.46c
iter:  20 03:27:42  -108.836219c -7.16  -4.50c
iter:  21 03:28:13  -108.836396c -7.50c -4.49c

Converged after 21 iterations.

Dipole moment: (-2.266162, -1.060492, 0.167137) |e|*Ang

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

Kinetic:       -188.941901
Potential:      +28.308087
External:        +0.000000
XC:             +55.537443
Entropy (-ST):   -2.040632
Local:           -2.719710
--------------------------
Free energy:   -109.856712
Extrapolated:  -108.836396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52105    1.42478
  0   283     -0.50000    1.33487
  0   284     -0.46878    1.18985
  0   285     -0.43113    1.00394

  1   282     -0.50317    1.34886
  1   283     -0.48209    1.25310
  1   284     -0.45113    1.10355
  1   285     -0.42091    0.95289


Fermi level: -0.43034

No gap

Forces in eV/Ang:
  0 Pd    0.05264   -0.00792    0.01064
  1 Pd    0.05522   -0.05203    0.02311
  2 Pd   -0.07752    0.01018   -0.03131
  3 Au   -0.03468    0.01455   -0.04003
  4 Pd   -0.01511    0.00505    0.03287
  5 Pd   -0.00255    0.01165    0.02021
  6 Pd    0.02863   -0.01429    0.03110
  7 Pd   -0.00433   -0.00879    0.06657
  8 Au   -0.05218    0.00351   -0.01307
  9 Pd    0.00387    0.03446   -0.03711
 10 Pd   -0.00104    0.03814   -0.07371
 11 Pd   -0.04029   -0.00487   -0.04191
 12 Au    0.05682   -0.02819    0.04755
 13 Pd    0.03311   -0.00557    0.02467
 14 Au    0.00421   -0.03332   -0.04713
 15 Pd   -0.00571   -0.02126   -0.03645
 16 Pd    0.00151   -0.00021   -0.05549
 17 Pd    0.00210    0.00986   -0.06975
 18 Pd    0.04249    0.03114    0.04063
 19 Pd    0.00033   -0.01783    0.04290
 20 Pd    0.03147    0.01531    0.04779
 21 Pd   -0.01878    0.00303    0.01829
 22 Pd   -0.02479    0.01625    0.01696
 23 Pd   -0.02609    0.03701   -0.00178
 24 Au    0.02164    0.00823    0.01440
 25 Au   -0.00404    0.00354    0.00769
 26 Pd   -0.03333    0.02307   -0.02412
 27 Pd    0.01682   -0.00448    0.02159
 28 Pd   -0.00898   -0.01467   -0.03528
 29 Au   -0.01206    0.03120   -0.00187
 30 Au   -0.00714    0.01677   -0.03715
 31 Pd    0.02338   -0.01736    0.00536
 32 Pd    0.03508   -0.04262    0.02917
 33 Pd    0.01241   -0.02639   -0.04660
 34 Pd    0.03153   -0.00778   -0.02644
 35 Pd    0.01826   -0.02147    0.07520
 36 Pd   -0.03707   -0.00848   -0.01420
 37 Pd   -0.06141    0.02225    0.05131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328554    0.044609   10.183598    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072283    2.183922   10.156838    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605664    4.031484   10.849099    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.843855    1.798093   10.740556    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248759    3.650553   11.606126    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492858    1.466183   11.628040    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943334    3.308571   12.516396    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128256    1.112826   12.561504    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676220    2.931402   13.325833    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876142    0.726451   13.321541    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375975    2.554779   14.171969    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.615339    0.379847   14.149727    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.079648    2.174295   15.021878    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282082   -0.006536   15.017898    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.803046    1.823040   15.852154    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605717    4.040188   15.840732    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.530645    1.452071   16.608193    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301468    3.651135   16.613669    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207292    1.102489   17.567753    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987994    3.307771   17.576259    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876336    0.710685   18.308499    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690935    2.919975   18.286738    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587366    0.390882   19.030327    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339041    2.568643   18.981180    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.825858    4.378853    9.995876    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.708058    6.549721    9.973252    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.406033    6.226771   10.852054    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.018477    5.853339   11.652374    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.714724    5.522270   12.530337    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.482864    5.155062   13.337285    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.194043    4.782227   14.167254    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643096    6.573592   15.037085    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876735    4.419608   15.034814    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.408202    6.223053   15.838769    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.149241    5.906628   16.712761    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789057    5.478075   17.491048    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.461152    5.148506   18.253094    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.068661    4.755245   18.946820    ( 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 03:29:00  -109.209186  -2.44
iter:   2 03:29:32  -112.214684  -2.44  -2.41
iter:   3 03:30:04  -108.975695  -2.82  -1.98
iter:   4 03:30:35  -108.875377  -3.61  -2.69
iter:   5 03:31:07  -108.861316c -4.11  -3.03
iter:   6 03:31:38  -108.865094c -4.55  -3.14
iter:   7 03:32:10  -108.855179c -4.70  -3.17
iter:   8 03:32:41  -108.854231c -5.05  -3.43
iter:   9 03:33:12  -108.853985c -5.34  -3.52
iter:  10 03:33:44  -108.853171c -5.39  -3.71
iter:  11 03:34:15  -108.854175c -5.83  -3.86
iter:  12 03:34:47  -108.853066c -6.14  -3.88
iter:  13 03:35:18  -108.853584c -6.33  -3.93
iter:  14 03:35:49  -108.853297c -6.25  -4.05c
iter:  15 03:36:21  -108.853435c -6.55  -4.27c
iter:  16 03:36:52  -108.853385c -6.93  -4.37c
iter:  17 03:37:23  -108.853422c -7.15  -4.44c
iter:  18 03:37:54  -108.853242c -7.16  -4.50c
iter:  19 03:38:25  -108.853387c -7.58c -4.58c

Converged after 19 iterations.

Dipole moment: (-2.564283, -1.039763, 0.163902) |e|*Ang

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

Kinetic:       -190.328835
Potential:      +29.436167
External:        +0.000000
XC:             +55.766739
Entropy (-ST):   -2.031451
Local:           -2.711734
--------------------------
Free energy:   -109.869112
Extrapolated:  -108.853387

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52882    1.42496
  0   283     -0.50672    1.33035
  0   284     -0.47637    1.18915
  0   285     -0.44158    1.01750

  1   282     -0.51265    1.35647
  1   283     -0.48918    1.25008
  1   284     -0.45842    1.10133
  1   285     -0.42585    0.93891


Fermi level: -0.43808

No gap

Forces in eV/Ang:
  0 Pd    0.00200   -0.01167   -0.00850
  1 Pd    0.01801   -0.00959    0.00560
  2 Pd   -0.02264   -0.00853    0.00100
  3 Au   -0.00337    0.00803   -0.00097
  4 Pd    0.00359    0.00295    0.02942
  5 Pd   -0.00214   -0.00340    0.01793
  6 Pd   -0.01621   -0.00454    0.02311
  7 Pd    0.00558    0.00275    0.01301
  8 Au    0.01279    0.01303   -0.02045
  9 Pd   -0.00997    0.00060   -0.01975
 10 Pd    0.00391    0.00719   -0.03797
 11 Pd    0.00199    0.00244   -0.03744
 12 Au   -0.00440    0.01092    0.01149
 13 Pd    0.01630   -0.00055    0.00674
 14 Au    0.02002   -0.03634    0.00853
 15 Pd   -0.01030   -0.02119   -0.02045
 16 Pd   -0.00040    0.00487   -0.01112
 17 Pd    0.00132    0.01124    0.00055
 18 Pd    0.00425    0.01199    0.00321
 19 Pd   -0.02205    0.00764    0.00943
 20 Pd    0.03493    0.01068    0.00275
 21 Pd   -0.01659   -0.00381   -0.01667
 22 Pd   -0.00390   -0.01003   -0.00058
 23 Pd   -0.00623    0.02801    0.00062
 24 Au   -0.00331    0.00596    0.01710
 25 Au   -0.01036    0.01623    0.01820
 26 Pd   -0.00972    0.00302   -0.01079
 27 Pd    0.01685    0.01285    0.01176
 28 Pd    0.01469   -0.00415    0.00607
 29 Au   -0.03459    0.00421   -0.03642
 30 Au    0.03155   -0.00882   -0.02411
 31 Pd    0.01325   -0.02331    0.02425
 32 Pd    0.00729   -0.00744    0.01771
 33 Pd    0.00123   -0.00180   -0.00732
 34 Pd   -0.01768   -0.02065   -0.01387
 35 Pd   -0.00476    0.00715    0.02376
 36 Pd   -0.00672   -0.01240   -0.02651
 37 Pd   -0.00809    0.01972    0.03798

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330727    0.043966   10.184534    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075494    2.181524   10.159378    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601490    4.030755   10.848003    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.843807    1.798952   10.737305    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248048    3.651035   11.608531    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492119    1.466444   11.628967    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942058    3.307894   12.519546    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128389    1.113106   12.565295    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.676133    2.932916   13.322560    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.874789    0.727451   13.317742    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376277    2.556916   14.166225    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614976    0.380418   14.144431    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.080760    2.175093   15.025240    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284590   -0.006810   15.019923    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.805329    1.818273   15.852769    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604811    4.037207   15.837936    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.531308    1.452243   16.605203    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302496    3.652326   16.611177    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209442    1.104631   17.571298    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985925    3.308234   17.580376    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880519    0.711950   18.310793    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688510    2.919407   18.285811    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586388    0.390665   19.029886    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336937    2.572570   18.979810    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.825380    4.379215    9.997108    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.707778    6.550602    9.974084    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.404504    6.227616   10.849567    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019719    5.854169   11.653286    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.715306    5.521751   12.529721    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.478859    5.156192   13.333070    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.197495    4.781403   14.164072    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645009    6.570602   15.040927    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878070    4.417464   15.038500    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409253    6.222181   15.837197    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.149315    5.904843   16.712101    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789234    5.478093   17.496575    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.458936    5.147444   18.249998    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.064502    4.757901   18.950107    ( 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 03:39:12  -108.967773  -3.41
iter:   2 03:39:43  -111.516043  -2.73  -2.61
iter:   3 03:40:14  -108.910265  -3.16  -2.02
iter:   4 03:40:44  -108.860916  -4.04  -2.91
iter:   5 03:41:15  -108.856909c -4.76  -3.44
iter:   6 03:41:46  -108.856787c -5.40  -3.64
iter:   7 03:42:17  -108.856283c -5.56  -3.79
iter:   8 03:42:48  -108.855893c -6.09  -3.96
iter:   9 03:43:19  -108.856364c -6.35  -4.00c
iter:  10 03:43:50  -108.856162c -6.43  -4.16c
iter:  11 03:44:21  -108.856135c -6.87  -4.30c
iter:  12 03:44:52  -108.856252c -6.91  -4.38c
iter:  13 03:45:22  -108.856119c -7.09  -4.43c
iter:  14 03:45:53  -108.856211c -7.33  -4.67c
iter:  15 03:46:24  -108.856077c -7.63c -4.66c

Converged after 15 iterations.

Dipole moment: (-2.573210, -0.969090, 0.154856) |e|*Ang

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

Kinetic:       -190.487316
Potential:      +29.572782
External:        +0.000000
XC:             +55.785064
Entropy (-ST):   -2.031092
Local:           -2.711061
--------------------------
Free energy:   -109.871623
Extrapolated:  -108.856077

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53043    1.42735
  0   283     -0.50768    1.33008
  0   284     -0.47730    1.18873
  0   285     -0.44257    1.01737

  1   282     -0.51366    1.35645
  1   283     -0.49036    1.25085
  1   284     -0.45983    1.10328
  1   285     -0.42731    0.94112


Fermi level: -0.43910

No gap

Forces in eV/Ang:
  0 Pd   -0.00562   -0.00134   -0.00330
  1 Pd   -0.00037   -0.00010    0.00839
  2 Pd    0.00166   -0.00299   -0.01020
  3 Au    0.00257   -0.00296    0.00427
  4 Pd    0.00335    0.00048    0.00787
  5 Pd    0.00632   -0.00670   -0.00115
  6 Pd   -0.00037   -0.00406    0.00326
  7 Pd    0.00295   -0.00182   -0.00608
  8 Au   -0.00336   -0.00631   -0.00016
  9 Pd   -0.00473    0.00729    0.00149
 10 Pd    0.00473    0.00079   -0.00532
 11 Pd    0.00638   -0.00585   -0.01447
 12 Au   -0.00044   -0.01088    0.00887
 13 Pd    0.01112    0.00281    0.00430
 14 Au    0.00259   -0.01540   -0.01321
 15 Pd   -0.00243   -0.01150   -0.01465
 16 Pd    0.01428   -0.00027   -0.00223
 17 Pd   -0.00522    0.00954    0.01037
 18 Pd   -0.00800   -0.00186    0.00241
 19 Pd   -0.01407    0.00802    0.00655
 20 Pd    0.00898    0.00426    0.00603
 21 Pd   -0.00595   -0.00064   -0.00878
 22 Pd    0.00796   -0.00276   -0.00412
 23 Pd   -0.00631    0.01224   -0.00431
 24 Au   -0.00930    0.00431    0.01630
 25 Au   -0.00637    0.00847    0.01164
 26 Pd   -0.00069   -0.00252   -0.01113
 27 Pd    0.00928    0.01122    0.00152
 28 Pd   -0.00330    0.00330    0.01595
 29 Au    0.00299    0.01164   -0.01213
 30 Au   -0.00433    0.01393   -0.00706
 31 Pd   -0.00199   -0.00933    0.01332
 32 Pd    0.01247   -0.00343    0.01234
 33 Pd    0.00967   -0.01533   -0.01948
 34 Pd   -0.01369   -0.00571   -0.00632
 35 Pd   -0.01212    0.01178    0.00948
 36 Pd    0.00086   -0.00769   -0.01917
 37 Pd   -0.00256    0.01445    0.01837

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.344    14.344   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     58.195    58.195   1.2% |
Hamiltonian:                                10.538     0.054   0.0% |
 Atomic:                                     2.940     2.104   0.0% |
  XC Correction:                             0.836     0.836   0.0% |
 Calculate atomic Hamiltonians:              4.160     4.160   0.1% |
 Communicate:                                0.047     0.047   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.032     0.032   0.0% |
 XC 3D grid:                                 3.304     3.304   0.1% |
LCAO initialization:                        43.748     0.377   0.0% |
 LCAO eigensolver:                           3.864     0.001   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.299     0.299   0.0% |
  Potential matrix:                          3.481     3.481   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              38.510    38.510   0.8% |
 Set positions (LCAO WFS):                   0.997     0.224   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.503     0.503   0.0% |
  ST tci:                                    0.208     0.208   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.392     0.392   0.0% |
Redistribute:                                0.022     0.022   0.0% |
SCF-cycle:                                4552.471   408.252   8.7% |--|
 Davidson:                                3572.086   749.220  15.9% |-----|
  Apply H:                                 341.304   334.585   7.1% |--|
   HMM T:                                    6.719     6.719   0.1% |
  Subspace diag:                           605.320     0.028   0.0% |
   calc_h_matrix:                          433.422    98.887   2.1% ||
    Apply H:                               334.535   327.516   7.0% |--|
     HMM T:                                  7.019     7.019   0.1% |
   diagonalize:                             12.436    12.436   0.3% |
   rotate_psi:                             159.433   159.433   3.4% ||
  calc. matrices:                         1299.571   618.773  13.2% |----|
   Apply H:                                680.798   667.221  14.2% |-----|
    HMM T:                                  13.577    13.577   0.3% |
  diagonalize:                             272.904   272.904   5.8% |-|
  rotate_psi:                              303.768   303.768   6.5% |--|
 Density:                                  325.989     0.005   0.0% |
  Atomic density matrices:                   7.955     7.955   0.2% |
  Mix:                                     124.644   124.644   2.6% ||
  Multipole moments:                         0.093     0.093   0.0% |
  Pseudo density:                          193.292   193.286   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              232.433     1.315   0.0% |
  Atomic:                                   58.293    39.735   0.8% |
   XC Correction:                           18.557    18.557   0.4% |
  Calculate atomic Hamiltonians:            96.951    96.951   2.1% ||
  Communicate:                               0.308     0.308   0.0% |
  Poisson:                                   0.729     0.729   0.0% |
  XC 3D grid:                               74.838    74.838   1.6% ||
 Orthonormalize:                            13.710     0.002   0.0% |
  calc_s_matrix:                             2.085     2.085   0.0% |
  inverse-cholesky:                          0.233     0.233   0.0% |
  projections:                               7.810     7.810   0.2% |
  rotate_psi_s:                              3.580     3.580   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      25.192    25.192   0.5% |
-------------------------------------------------------------------
Total:                                              4704.905 100.0%

Memory usage: 901.78 MiB
Date: Mon Mar 27 03:46:34 2023
