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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 04:20:59 2023
Arch:   x86_64
Pid:    82012
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 175.87 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 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 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:22:15  -143.596472
iter:   2 04:22:43  -135.144163  -1.33  -1.21
iter:   3 04:23:11  -148.795188  -1.39  -1.26
iter:   4 04:23:40  -129.413273  -1.39  -1.21
iter:   5 04:24:08  -120.247303  -0.70  -1.33
iter:   6 04:24:36  -115.855238  -1.69  -1.68
iter:   7 04:25:05  -114.066680  -2.24  -1.78
iter:   8 04:25:33  -114.931076  -1.83  -1.82
iter:   9 04:26:03  -112.299309  -2.43  -1.87
iter:  10 04:26:31  -111.558773  -2.55  -1.97
iter:  11 04:27:00  -111.533736  -2.55  -2.06
iter:  12 04:27:28  -111.335853c -3.14  -2.17
iter:  13 04:27:57  -111.385207c -3.15  -2.27
iter:  14 04:28:25  -111.241365c -2.90  -2.35
iter:  15 04:28:56  -111.162129c -3.53  -2.48
iter:  16 04:29:25  -111.100199c -3.76  -2.61
iter:  17 04:29:53  -111.091820c -4.14  -2.87
iter:  18 04:30:22  -111.087448c -4.03  -2.96
iter:  19 04:30:51  -111.085774c -4.84  -3.11
iter:  20 04:31:24  -111.087667c -5.17  -3.16
iter:  21 04:31:53  -111.102290c -4.67  -3.18
iter:  22 04:32:22  -111.085476c -4.84  -2.97
iter:  23 04:32:50  -111.085465c -5.57  -3.45
iter:  24 04:33:23  -111.085613c -5.65  -3.55
iter:  25 04:33:59  -111.086188c -5.62  -3.68
iter:  26 04:34:35  -111.085779c -6.38  -3.85
iter:  27 04:35:13  -111.085602c -6.17  -3.91
iter:  28 04:35:48  -111.085723c -6.36  -4.19c
iter:  29 04:36:24  -111.085329c -6.87  -4.15c
iter:  30 04:36:59  -111.085365c -7.31  -4.40c
iter:  31 04:37:28  -111.085342c -7.38  -4.48c
iter:  32 04:37:57  -111.085340c -7.48c -4.58c

Converged after 32 iterations.

Dipole moment: (-2.921630, -1.381872, 0.077244) |e|*Ang

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

Kinetic:       -176.948079
Potential:      +17.834718
External:        +0.000000
XC:             +51.647569
Entropy (-ST):   -2.050674
Local:           -2.594212
--------------------------
Free energy:   -112.110677
Extrapolated:  -111.085340

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40503    1.50742
  0   288     -0.37342    1.38096
  0   289     -0.34085    1.23392
  0   290     -0.30196    1.04385

  1   287     -0.36405    1.34024
  1   288     -0.34304    1.24423
  1   289     -0.32577    1.16151
  1   290     -0.30474    1.05772


Fermi level: -0.29318

No gap

Forces in eV/Ang:
  0 Pd    0.17295    0.01592    0.44394
  1 Pd    0.15502    0.06677    0.31242
  2 Pd   -0.01261    0.01505    0.09374
  3 Pd    0.04460    0.16096   -0.08080
  4 Pd   -0.10703    0.13072   -0.26628
  5 Pd   -0.12044    0.07893   -0.39113
  6 Pd   -0.02712    0.33028   -0.09904
  7 Au   -0.27502    0.06079   -0.23513
  8 Pd    0.04871    0.18590   -0.21944
  9 Au    0.08539    0.07784   -0.23484
 10 Pd    0.12616    0.09688    0.04834
 11 Au    0.29503    0.02327   -0.12845
 12 Pd   -0.17805    0.30532    0.17031
 13 Pd   -0.04572   -0.07976    0.13798
 14 Pd   -0.13839    0.36101   -0.13895
 15 Au   -0.01338   -0.27323   -0.15555
 16 Pd    0.38054   -0.02797    0.01677
 17 Pd    0.32683   -0.22771    0.12635
 18 Pd   -0.03750    0.27088    0.17922
 19 Pd   -0.18448    0.15852    0.13156
 20 Au   -0.23117    0.17477    0.77542
 21 Au   -0.06396    0.13251    0.62106
 22 Pd    0.08055   -0.03781    0.12870
 23 Pd    0.11770    0.11020   -0.21572
 24 Pd   -0.00508   -0.05288    0.26225
 25 Pd    0.00495   -0.15890   -0.10643
 26 Pd    0.00534   -0.09432   -0.19861
 27 Pd   -0.11393   -0.28855   -0.36188
 28 Pd   -0.13542   -0.36946   -0.08865
 29 Pd    0.09990   -0.42194   -0.39063
 30 Pd    0.25084   -0.17219   -0.03786
 31 Au   -0.53025    0.04573   -0.16832
 32 Pd   -0.32505   -0.08164   -0.16494
 33 Au    0.49354   -0.10711    0.12728
 34 Pd    0.15631   -0.16665   -0.03774
 35 Pd   -0.18089    0.01454    0.39753
 36 Pd    0.16021   -0.12863    0.25111
 37 Pd   -0.15886   -0.10267   -0.38216
 38 Au   -0.12127   -0.02858   -0.15001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296943    0.001592   10.113408    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089983    2.204889   10.100255    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586139    4.031561   10.897613    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797027    1.847939   10.880159    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268946    3.676759   11.680836    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472773    1.473367   11.668352    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969186    3.330346   12.516786    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149563    1.105185   12.503177    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694855    2.949539   13.323971    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903690    0.740521   13.322431    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394848    2.574268   14.169974    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.616903    0.368696   14.152295    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056677    2.228744   15.001396    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275077   -0.007976   14.998164    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778729    1.867945   15.789696    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.586062    4.002732   15.788036    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522870    1.462677   16.624493    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312332    3.640915   16.635451    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173315    1.126194   17.459963    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.953450    3.313170   17.455197    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872034    0.750214   18.338809    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.683587    2.944200   18.323372    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595455    0.362587   19.093362    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394002    2.575601   19.058920    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868806    4.391136   10.095239    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664642    6.578746   10.058371    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382767    6.218835   10.868378    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.063088    5.833044   11.671277    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753188    5.458584   12.517825    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494806    5.086968   13.306852    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.202150    4.745574   14.161354    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.611122    6.599209   14.967533    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.836809    4.388260   14.967872    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.431586    6.217556   15.816318    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090112    5.845233   16.619042    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.748641    5.496984   17.481794    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500837    5.116298   18.286377    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161179    4.752526   19.042276    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.959771    6.958146   19.065491    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:38:57  -122.909579  -1.21
iter:   2 04:39:35  -173.607030  -0.94  -1.69
iter:   3 04:40:14  -118.218100  -1.57  -1.31
iter:   4 04:40:47  -112.766350  -2.02  -1.87
iter:   5 04:41:16  -111.899135  -2.59  -2.16
iter:   6 04:41:45  -112.179628  -2.73  -2.32
iter:   7 04:42:15  -111.517032  -3.05  -2.22
iter:   8 04:42:44  -111.445870  -3.84  -2.56
iter:   9 04:43:13  -111.431273c -3.67  -2.69
iter:  10 04:43:43  -111.409992c -3.87  -2.75
iter:  11 04:44:12  -111.406901c -4.39  -2.90
iter:  12 04:44:41  -111.410377c -4.44  -2.97
iter:  13 04:45:10  -111.425182c -4.58  -2.96
iter:  14 04:45:39  -111.400737c -4.38  -2.92
iter:  15 04:46:09  -111.401324c -4.93  -3.30
iter:  16 04:46:38  -111.400539c -5.34  -3.37
iter:  17 04:47:07  -111.400144c -5.13  -3.48
iter:  18 04:47:36  -111.399481c -5.33  -3.64
iter:  19 04:48:06  -111.400375c -5.63  -3.81
iter:  20 04:48:35  -111.399380c -6.20  -3.71
iter:  21 04:49:04  -111.399565c -6.35  -3.96
iter:  22 04:49:33  -111.399383c -6.20  -4.01c
iter:  23 04:50:02  -111.399317c -6.70  -4.18c
iter:  24 04:50:31  -111.399269c -6.93  -4.26c
iter:  25 04:51:04  -111.399389c -7.09  -4.30c
iter:  26 04:51:32  -111.399295c -6.89  -4.46c
iter:  27 04:52:01  -111.399456c -7.01  -4.39c
iter:  28 04:52:29  -111.399431c -7.72c -4.73c

Converged after 28 iterations.

Dipole moment: (-1.783801, -1.044351, 0.034391) |e|*Ang

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

Kinetic:       -185.081074
Potential:      +24.631953
External:        +0.000000
XC:             +52.692428
Entropy (-ST):   -2.051661
Local:           -2.616907
--------------------------
Free energy:   -112.425262
Extrapolated:  -111.399431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41665    1.51370
  0   288     -0.37554    1.34714
  0   289     -0.35290    1.24396
  0   290     -0.31121    1.04047

  1   287     -0.37257    1.33400
  1   288     -0.34927    1.22679
  1   289     -0.33461    1.15623
  1   290     -0.30381    1.00354


Fermi level: -0.30311

No gap

Forces in eV/Ang:
  0 Pd    0.10524   -0.03333    0.14299
  1 Pd    0.13489    0.05225    0.15404
  2 Pd    0.00564    0.00978   -0.12848
  3 Pd    0.02652    0.04272   -0.08687
  4 Pd   -0.04174    0.01258   -0.22993
  5 Pd   -0.11567    0.03236   -0.24357
  6 Pd   -0.11231   -0.05992    0.02455
  7 Au   -0.03915    0.01848    0.19229
  8 Pd    0.01591   -0.05772   -0.08361
  9 Au   -0.05534   -0.00867   -0.02993
 10 Pd    0.08769   -0.00171   -0.05821
 11 Au    0.01744   -0.00530   -0.08057
 12 Pd   -0.02872   -0.04347   -0.07579
 13 Pd   -0.04074   -0.00695   -0.09758
 14 Pd   -0.08517   -0.09012    0.13320
 15 Au   -0.00540    0.14184    0.10596
 16 Pd    0.02291    0.01472    0.05999
 17 Pd   -0.00612   -0.00501   -0.04174
 18 Pd    0.13229    0.04255    0.17247
 19 Pd    0.11059    0.00316    0.17386
 20 Au   -0.04265   -0.01837    0.23794
 21 Au   -0.05792    0.02026    0.26535
 22 Pd   -0.00815    0.04523    0.05825
 23 Pd    0.02282    0.03514   -0.03561
 24 Pd    0.02929   -0.04637    0.01937
 25 Pd    0.04303   -0.08280   -0.02896
 26 Pd   -0.00189    0.01190   -0.17982
 27 Pd   -0.15488   -0.07694   -0.19707
 28 Pd   -0.03689    0.08351   -0.03976
 29 Pd    0.09306    0.07508   -0.01532
 30 Pd   -0.01579    0.00072   -0.12169
 31 Au    0.15179   -0.00881    0.10770
 32 Pd   -0.01352   -0.03207    0.01095
 33 Au   -0.19514    0.04723   -0.02748
 34 Pd    0.17159   -0.02964   -0.03592
 35 Pd    0.08172   -0.03479    0.13615
 36 Pd   -0.00831   -0.02983   -0.00462
 37 Pd   -0.06860   -0.02879   -0.14781
 38 Au   -0.11399    0.00727   -0.03086

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312554   -0.001895   10.138927    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108617    2.212245   10.124327    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586525    4.032991   10.884841    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800981    1.856147   10.868551    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261963    3.680894   11.649031    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457051    1.478699   11.632410    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955773    3.330297   12.517553    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.139412    1.108553   12.520336    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697680    2.946766   13.309877    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899117    0.741133   13.314164    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407485    2.576070   14.164309    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.624982    0.368569   14.140425    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049718    2.230064   14.996233    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269473   -0.010416   14.989841    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766127    1.865074   15.802075    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.585168    4.013332   15.796956    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.533339    1.463785   16.631704    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318371    3.635647   16.633279    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187682    1.136648   17.483397    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962304    3.316800   17.477808    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862387    0.751716   18.382028    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.675640    2.949251   18.366547    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596183    0.366984   19.102682    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.399040    2.581894   19.050396    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872054    4.384738   10.102863    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669669    6.565993   10.052861    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382660    6.218252   10.843703    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043013    5.818289   11.641260    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746173    5.460524   12.511447    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507517    5.086861   13.297044    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.205515    4.742106   14.146646    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.617561    6.599144   14.976389    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.828560    4.382906   14.965724    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.419429    6.220753   15.815797    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.112974    5.838405   16.614153    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.754264    5.493303   17.505573    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503189    5.110232   18.291026    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150052    4.747113   19.017479    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.944224    6.958389   19.058865    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:53:14  -114.758456  -1.84
iter:   2 04:53:43  -131.713521  -1.50  -1.94
iter:   3 04:54:11  -113.340530  -2.01  -1.61
iter:   4 04:54:40  -111.741574  -2.63  -2.17
iter:   5 04:55:09  -111.589390  -3.21  -2.53
iter:   6 04:55:38  -111.586030c -3.59  -2.63
iter:   7 04:56:07  -111.506774c -4.13  -2.69
iter:   8 04:56:36  -111.502941c -4.29  -2.99
iter:   9 04:57:05  -111.496619c -4.38  -3.06
iter:  10 04:57:33  -111.495416c -4.93  -3.24
iter:  11 04:58:02  -111.495510c -5.00  -3.36
iter:  12 04:58:31  -111.494485c -5.22  -3.44
iter:  13 04:58:59  -111.494593c -5.62  -3.45
iter:  14 04:59:28  -111.493990c -5.93  -3.67
iter:  15 04:59:57  -111.494023c -5.52  -3.66
iter:  16 05:00:26  -111.493939c -5.93  -3.89
iter:  17 05:00:55  -111.493838c -6.16  -3.95
iter:  18 05:01:23  -111.493884c -6.30  -4.03c
iter:  19 05:01:52  -111.493390c -6.48  -4.02c
iter:  20 05:02:21  -111.493502c -7.16  -4.21c
iter:  21 05:02:55  -111.493448c -6.89  -4.35c
iter:  22 05:03:24  -111.493550c -7.09  -4.47c
iter:  23 05:03:54  -111.493575c -7.47c -4.75c

Converged after 23 iterations.

Dipole moment: (-2.644332, -0.785650, 0.003830) |e|*Ang

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

Kinetic:       -189.514207
Potential:      +28.288579
External:        +0.000000
XC:             +53.368982
Entropy (-ST):   -2.039933
Local:           -2.616963
--------------------------
Free energy:   -112.513542
Extrapolated:  -111.493575

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42400    1.51191
  0   288     -0.38182    1.34028
  0   289     -0.36244    1.25200
  0   290     -0.31772    1.03389

  1   287     -0.38090    1.33623
  1   288     -0.35684    1.22558
  1   289     -0.34394    1.16353
  1   290     -0.30388    0.96476


Fermi level: -0.31094

No gap

Forces in eV/Ang:
  0 Pd    0.09497   -0.00707    0.04463
  1 Pd    0.06555   -0.01943    0.08201
  2 Pd    0.00768    0.03319   -0.10338
  3 Pd   -0.00005   -0.01574   -0.04662
  4 Pd   -0.05571   -0.05320   -0.16307
  5 Pd   -0.01727    0.00235   -0.13005
  6 Pd   -0.01904   -0.05377    0.05351
  7 Au   -0.04574   -0.02292    0.07239
  8 Pd    0.01792   -0.01746    0.03079
  9 Au    0.00805   -0.02563   -0.00034
 10 Pd   -0.08396    0.04199   -0.04525
 11 Au   -0.04723    0.04617   -0.05558
 12 Pd    0.04542   -0.08372    0.03455
 13 Pd    0.03040   -0.02481   -0.01393
 14 Pd    0.02301   -0.03719    0.11955
 15 Au   -0.05325   -0.04165    0.05458
 16 Pd   -0.06701   -0.00169    0.01368
 17 Pd   -0.00998    0.05879   -0.12750
 18 Pd    0.12394   -0.01846    0.05129
 19 Pd    0.10487   -0.03687    0.10017
 20 Au    0.02187   -0.02288    0.16070
 21 Au   -0.01955   -0.02118    0.12526
 22 Pd   -0.04422    0.01870   -0.01907
 23 Pd   -0.01709    0.00383    0.02596
 24 Pd    0.03561   -0.02317   -0.02582
 25 Pd    0.02987   -0.00697    0.00863
 26 Pd   -0.03740    0.04696   -0.12630
 27 Pd   -0.09663   -0.01152   -0.10655
 28 Pd   -0.00502    0.06900    0.02450
 29 Pd    0.01478    0.07283   -0.01149
 30 Pd   -0.07691    0.06537   -0.05607
 31 Au    0.02703    0.00289    0.07541
 32 Pd    0.09075   -0.02302    0.01541
 33 Au   -0.01090    0.06807    0.01024
 34 Pd    0.01341    0.02676   -0.08867
 35 Pd    0.08030   -0.01107    0.07910
 36 Pd   -0.03292    0.01265   -0.01661
 37 Pd   -0.02044    0.01172   -0.05312
 38 Au   -0.07318    0.00041    0.02004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338606   -0.004538   10.165126    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.130892    2.213457   10.154261    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587828    4.039508   10.862564    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803517    1.859746   10.853923    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247646    3.675765   11.602334    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444837    1.482795   11.587512    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945713    3.325928   12.525548    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.122843    1.107171   12.537451    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702769    2.945152   13.305151    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899506    0.738212   13.306757    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401180    2.585430   14.154628    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.625121    0.376650   14.123472    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051493    2.220930   15.002040    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271260   -0.016932   14.985465    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761969    1.862592   15.826247    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.575541    4.007462   15.808241    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.532511    1.463630   16.637727    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324285    3.639783   16.612490    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215011    1.142448   17.505917    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981645    3.314589   17.507511    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.858123    0.751079   18.441132    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.667593    2.950004   18.417419    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590214    0.371717   19.105790    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400265    2.587152   19.047587    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879565    4.376983   10.105933    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677209    6.556398   10.050142    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.376361    6.224558   10.807624    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015381    5.805098   11.603606    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740004    5.467815   12.511248    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517565    5.093062   13.284771    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197734    4.749018   14.129547    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.617610    6.600258   14.990981    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.835267    4.375266   14.964927    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.418830    6.232263   15.819107    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128482    5.837251   16.596266    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.767948    5.489868   17.536097    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501056    5.107605   18.294062    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.138961    4.745017   18.991080    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.922629    6.958164   19.056912    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:04:38  -115.050431  -1.73
iter:   2 05:05:08  -129.546001  -1.52  -1.93
iter:   3 05:05:37  -113.441213  -1.96  -1.64
iter:   4 05:06:06  -111.746744  -2.69  -2.14
iter:   5 05:06:36  -111.651789  -3.25  -2.60
iter:   6 05:07:05  -111.599441c -3.73  -2.62
iter:   7 05:07:34  -111.574080c -4.18  -2.84
iter:   8 05:08:04  -111.566029c -4.03  -2.96
iter:   9 05:08:33  -111.560230c -4.47  -3.06
iter:  10 05:09:02  -111.559003c -5.00  -3.21
iter:  11 05:09:32  -111.560756c -4.91  -3.30
iter:  12 05:10:01  -111.558735c -5.09  -3.36
iter:  13 05:10:31  -111.557294c -5.33  -3.35
iter:  14 05:11:00  -111.556953c -5.64  -3.68
iter:  15 05:11:29  -111.557355c -5.70  -3.73
iter:  16 05:11:58  -111.556813c -6.09  -3.86
iter:  17 05:12:29  -111.556850c -6.17  -3.94
iter:  18 05:13:02  -111.557194c -6.34  -4.00
iter:  19 05:13:31  -111.556667c -6.60  -3.90
iter:  20 05:14:00  -111.556676c -6.76  -4.10c
iter:  21 05:14:28  -111.556568c -6.59  -4.18c
iter:  22 05:14:57  -111.556701c -7.19  -4.22c
iter:  23 05:15:26  -111.556633c -7.07  -4.30c
iter:  24 05:15:54  -111.556608c -7.17  -4.32c
iter:  25 05:16:23  -111.556864c -7.00  -4.32c
iter:  26 05:16:52  -111.556696c -7.39  -4.36c
iter:  27 05:17:21  -111.556682c -7.53c -4.68c

Converged after 27 iterations.

Dipole moment: (-2.545052, -0.316677, -0.048125) |e|*Ang

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

Kinetic:       -194.530994
Potential:      +32.405035
External:        +0.000000
XC:             +54.198477
Entropy (-ST):   -2.021021
Local:           -2.618689
--------------------------
Free energy:   -112.567193
Extrapolated:  -111.556682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43599    1.50782
  0   288     -0.39468    1.33923
  0   289     -0.37669    1.25738
  0   290     -0.33048    1.03223

  1   287     -0.39548    1.34281
  1   288     -0.36914    1.22181
  1   289     -0.35904    1.17326
  1   290     -0.31053    0.93262


Fermi level: -0.32403

No gap

Forces in eV/Ang:
  0 Pd    0.05577    0.00389   -0.11493
  1 Pd   -0.01747   -0.07200   -0.03509
  2 Pd   -0.01628    0.01387   -0.03830
  3 Pd    0.01457   -0.03242    0.00076
  4 Pd   -0.03070   -0.05926   -0.04686
  5 Pd    0.03915   -0.01648   -0.02101
  6 Pd    0.03094    0.00233    0.07606
  7 Au   -0.01564    0.00314    0.03382
  8 Pd   -0.01492    0.03080    0.01232
  9 Au    0.01014    0.00361    0.05501
 10 Pd   -0.07829    0.02547   -0.02581
 11 Au   -0.02113    0.03621   -0.02964
 12 Pd    0.04284   -0.01229    0.04016
 13 Pd   -0.02086    0.01195    0.01827
 14 Pd    0.03757   -0.05616    0.06989
 15 Au    0.00775   -0.01062    0.02681
 16 Pd   -0.00597    0.01610   -0.01930
 17 Pd   -0.01477    0.01069   -0.07351
 18 Pd   -0.01474   -0.00698   -0.01188
 19 Pd    0.02391   -0.00055    0.00127
 20 Au    0.04965   -0.02509    0.05734
 21 Au    0.03253   -0.01129    0.02554
 22 Pd   -0.02957   -0.01319   -0.01760
 23 Pd   -0.01288   -0.01293    0.00245
 24 Pd    0.02251    0.00539   -0.04058
 25 Pd    0.00570    0.04647    0.01184
 26 Pd   -0.02218    0.03416   -0.05749
 27 Pd   -0.02774   -0.00563    0.02224
 28 Pd    0.01419    0.00421    0.03081
 29 Pd   -0.05845    0.05849    0.00516
 30 Pd   -0.02766    0.02347   -0.03965
 31 Au    0.05906   -0.03325    0.05752
 32 Pd    0.03950   -0.02442    0.02749
 33 Au   -0.02935    0.00548   -0.01121
 34 Pd   -0.00418    0.02446   -0.02945
 35 Pd    0.00187    0.01006    0.01627
 36 Pd   -0.02322    0.00166   -0.03259
 37 Pd    0.01687    0.02904   -0.00024
 38 Au   -0.02182   -0.01379    0.00550

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351120   -0.004772   10.158524    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134243    2.205783   10.157471    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586067    4.042331   10.853536    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806133    1.857486   10.850530    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240896    3.668494   11.586039    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445967    1.482093   11.573961    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946583    3.326208   12.535822    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.116933    1.107795   12.545314    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702098    2.948734   13.304119    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900513    0.738426   13.311026    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392254    2.590279   14.149600    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.623961    0.382273   14.115934    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055906    2.218811   15.007599    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268366   -0.016859   14.986480    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764383    1.855864   15.839252    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.574924    4.005794   15.813736    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.533443    1.465607   16.637033    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324622    3.640728   16.600527    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218649    1.144032   17.510498    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987931    3.314861   17.514582    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862088    0.748443   18.462677    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.669419    2.949508   18.433576    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585976    0.371185   19.105294    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.399616    2.587209   19.046201    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883719    4.375745   10.102750    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679527    6.559019   10.050417    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.372736    6.229388   10.792464    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005702    5.800428   11.597007    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739842    5.468873   12.514145    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513442    5.100216   13.281824    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194051    4.752210   14.120679    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.624337    6.596487   15.000653    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.839596    4.370483   14.967596    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.414981    6.234748   15.818449    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.132843    5.839038   16.589474    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.770412    5.490239   17.545747    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.498477    5.106564   18.291528    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.137938    4.747483   18.983917    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.914997    6.956430   19.056340    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:18:04  -111.840277  -2.65
iter:   2 05:18:33  -113.188973  -2.70  -2.50
iter:   3 05:19:02  -111.824726  -2.99  -2.15
iter:   4 05:19:41  -111.591679  -3.72  -2.52
iter:   5 05:20:13  -111.577230c -4.31  -3.03
iter:   6 05:20:42  -111.576177c -4.86  -3.22
iter:   7 05:21:11  -111.571811c -4.66  -3.29
iter:   8 05:21:41  -111.571195c -5.39  -3.51
iter:   9 05:22:10  -111.571910c -5.34  -3.62
iter:  10 05:22:39  -111.570421c -5.69  -3.74
iter:  11 05:23:08  -111.570828c -6.00  -3.67
iter:  12 05:23:38  -111.570632c -6.27  -3.99
iter:  13 05:24:07  -111.570586c -6.21  -4.15c
iter:  14 05:24:36  -111.570647c -6.79  -4.41c
iter:  15 05:25:05  -111.570574c -7.00  -4.40c
iter:  16 05:25:35  -111.570572c -7.31  -4.54c
iter:  17 05:26:04  -111.570572c -7.37  -4.63c
iter:  18 05:26:43  -111.570577c -7.56c -4.76c

Converged after 18 iterations.

Dipole moment: (-2.529110, -0.167934, -0.065903) |e|*Ang

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

Kinetic:       -196.289244
Potential:      +33.843579
External:        +0.000000
XC:             +54.499235
Entropy (-ST):   -2.015642
Local:           -2.616325
--------------------------
Free energy:   -112.578398
Extrapolated:  -111.570577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43947    1.50722
  0   288     -0.39814    1.33843
  0   289     -0.37915    1.25181
  0   290     -0.33389    1.03108

  1   287     -0.40014    1.34724
  1   288     -0.37226    1.21929
  1   289     -0.36351    1.17726
  1   290     -0.31295    0.92651


Fermi level: -0.32768

No gap

Forces in eV/Ang:
  0 Pd    0.02956    0.00293   -0.05496
  1 Pd   -0.00910   -0.03889   -0.00070
  2 Pd   -0.01397    0.00783   -0.00051
  3 Pd   -0.00042   -0.00531    0.03048
  4 Pd   -0.01541   -0.01784   -0.00210
  5 Pd    0.03489   -0.01893    0.00404
  6 Pd    0.01507   -0.00556   -0.01221
  7 Au    0.00071   -0.01280   -0.01262
  8 Pd   -0.01074    0.01683    0.00029
  9 Au   -0.00576    0.01856    0.03363
 10 Pd   -0.02495    0.02311   -0.02725
 11 Au   -0.01469    0.01363   -0.01933
 12 Pd    0.01101   -0.01034    0.02672
 13 Pd    0.01594    0.01193    0.01682
 14 Pd    0.03618   -0.01383    0.04164
 15 Au   -0.00626   -0.02310    0.01445
 16 Pd   -0.00437    0.00052   -0.01340
 17 Pd    0.00646    0.01113   -0.01704
 18 Pd   -0.00549   -0.00655   -0.01360
 19 Pd    0.00063   -0.00373   -0.00753
 20 Au    0.00101    0.00422    0.02388
 21 Au    0.01653    0.00108    0.00012
 22 Pd    0.00192   -0.01785   -0.01532
 23 Pd    0.00306   -0.01013   -0.00981
 24 Pd   -0.00299    0.00229    0.01205
 25 Pd   -0.00642    0.04026    0.04051
 26 Pd   -0.00964    0.00587   -0.00362
 27 Pd    0.02195    0.00587    0.00242
 28 Pd   -0.00497    0.01303    0.00783
 29 Pd   -0.02551    0.02209   -0.02216
 30 Pd   -0.02230    0.00333   -0.01890
 31 Au   -0.01740   -0.01067    0.03649
 32 Pd    0.01656   -0.00212    0.03960
 33 Au    0.02752   -0.01427   -0.01508
 34 Pd   -0.02432    0.00641   -0.00512
 35 Pd   -0.01695    0.00930    0.00569
 36 Pd   -0.00113   -0.01079   -0.01278
 37 Pd    0.01033    0.01048   -0.01429
 38 Au   -0.00183   -0.00558    0.00275

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.359074   -0.004668   10.150730    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134906    2.199035   10.159469    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583776    4.044173   10.850344    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806929    1.856601   10.853158    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236779    3.664437   11.579918    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450075    1.479625   11.569191    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948006    3.325232   12.536810    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.115149    1.106363   12.546818    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700622    2.951562   13.303198    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899619    0.740969   13.316299    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387361    2.594655   14.144255    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.621942    0.385484   14.110799    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058193    2.216699   15.012133    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269520   -0.015319   14.988369    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769208    1.851861   15.849021    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.573858    4.003124   15.817750    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.533413    1.466251   16.635492    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325701    3.642341   16.595012    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219778    1.143969   17.511130    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990297    3.314512   17.516650    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862769    0.748322   18.473356    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.671650    2.949742   18.439820    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585171    0.368945   19.103573    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.400095    2.586160   19.044170    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884546    4.375381   10.103879    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679546    6.564445   10.055730    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370518    6.231418   10.786825    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.005109    5.799378   11.594071    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738788    5.471347   12.515589    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509704    5.105318   13.277778    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190108    4.753380   14.115024    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.624452    6.594080   15.008694    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.842670    4.368747   14.973630    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.416614    6.233727   15.816107    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.131932    5.840052   16.586810    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.769240    5.491344   17.550093    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.497706    5.104566   18.289263    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.138505    4.749250   18.978940    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.911972    6.955288   19.056281    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:27:28  -111.632128  -3.14
iter:   2 05:28:05  -111.653204  -3.50  -2.84
iter:   3 05:28:43  -111.676562c -3.86  -2.82
iter:   4 05:29:12  -111.579140c -4.32  -2.66
iter:   5 05:29:41  -111.576015c -5.21  -3.38
iter:   6 05:30:10  -111.575219c -5.44  -3.58
iter:   7 05:30:39  -111.574777c -5.42  -3.71
iter:   8 05:31:08  -111.574707c -5.86  -3.89
iter:   9 05:31:37  -111.574774c -6.10  -4.01c
iter:  10 05:32:07  -111.574895c -6.26  -4.10c
iter:  11 05:32:36  -111.574734c -6.66  -4.19c
iter:  12 05:33:05  -111.575052c -6.78  -4.33c
iter:  13 05:33:34  -111.574732c -6.91  -4.29c
iter:  14 05:34:03  -111.574754c -7.09  -4.63c
iter:  15 05:34:32  -111.574741c -7.50c -4.78c

Converged after 15 iterations.

Dipole moment: (-2.276296, -0.135688, -0.068867) |e|*Ang

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

Kinetic:       -196.777380
Potential:      +34.248906
External:        +0.000000
XC:             +54.575708
Entropy (-ST):   -2.014941
Local:           -2.614505
--------------------------
Free energy:   -112.582212
Extrapolated:  -111.574741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44070    1.50596
  0   288     -0.39993    1.33939
  0   289     -0.37976    1.24732
  0   290     -0.33626    1.03503

  1   287     -0.40176    1.34747
  1   288     -0.37338    1.21715
  1   289     -0.36534    1.17855
  1   290     -0.31397    0.92375


Fermi level: -0.32925

No gap

Forces in eV/Ang:
  0 Pd    0.00730   -0.00551   -0.03154
  1 Pd   -0.00293   -0.00457   -0.01379
  2 Pd   -0.00709   -0.00274    0.00108
  3 Pd    0.00627    0.00247    0.01723
  4 Pd    0.00445    0.00954    0.00215
  5 Pd    0.01094   -0.01123   -0.00392
  6 Pd   -0.00551    0.00909   -0.00530
  7 Au   -0.00199   -0.00047   -0.00943
  8 Pd   -0.00471    0.01411    0.00609
  9 Au   -0.00853    0.01948    0.03620
 10 Pd    0.00338    0.00872   -0.01111
 11 Au    0.01073    0.00038   -0.00715
 12 Pd    0.00112    0.00872    0.00156
 13 Pd   -0.00392    0.00376    0.00499
 14 Pd    0.00761   -0.00404    0.01783
 15 Au    0.00381   -0.00837   -0.00815
 16 Pd    0.00912   -0.00441   -0.01454
 17 Pd    0.00567   -0.00796   -0.00079
 18 Pd   -0.00964    0.00289   -0.00295
 19 Pd   -0.00535   -0.00619   -0.00599
 20 Au   -0.00820    0.00841    0.00334
 21 Au    0.00040   -0.00018   -0.00469
 22 Pd    0.00262   -0.00881   -0.01497
 23 Pd    0.01246   -0.00277   -0.01288
 24 Pd   -0.00964   -0.00301    0.00372
 25 Pd    0.00133    0.00918    0.02360
 26 Pd    0.00353   -0.00570    0.00821
 27 Pd    0.01672    0.00463   -0.00875
 28 Pd   -0.00936    0.00102    0.01992
 29 Pd   -0.01533    0.00253   -0.01174
 30 Pd    0.01431   -0.00488   -0.01452
 31 Au   -0.00940   -0.00117    0.01300
 32 Pd   -0.01797   -0.00597    0.00705
 33 Au    0.01449   -0.01619   -0.01353
 34 Pd   -0.01203   -0.00141   -0.00600
 35 Pd   -0.01461    0.00001    0.00923
 36 Pd    0.00890   -0.00416   -0.00505
 37 Pd    0.00068   -0.00801   -0.00539
 38 Au    0.00695    0.00185    0.00125

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.270    12.270   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     54.845    54.845   1.2% |
Hamiltonian:                                 9.525     0.049   0.0% |
 Atomic:                                     2.618     1.782   0.0% |
  XC Correction:                             0.837     0.837   0.0% |
 Calculate atomic Hamiltonians:              3.597     3.597   0.1% |
 Communicate:                                0.099     0.099   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.029     0.029   0.0% |
 XC 3D grid:                                 3.132     3.132   0.1% |
LCAO initialization:                        40.748     0.372   0.0% |
 LCAO eigensolver:                           3.738     0.001   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.234     0.234   0.0% |
  Potential matrix:                          3.438     3.438   0.1% |
  Sum over cells:                            0.024     0.024   0.0% |
 LCAO to grid:                              35.655    35.655   0.8% |
 Set positions (LCAO WFS):                   0.983     0.229   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.482     0.482   0.0% |
  ST tci:                                    0.210     0.210   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.313     0.313   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                4281.387   230.572   5.2% |-|
 Davidson:                                3542.234   786.169  17.8% |------|
  Apply H:                                 313.849   307.045   6.9% |--|
   HMM T:                                    6.804     6.804   0.2% |
  Subspace diag:                           586.241     0.027   0.0% |
   calc_h_matrix:                          405.788   101.129   2.3% ||
    Apply H:                               304.659   297.814   6.7% |--|
     HMM T:                                  6.845     6.845   0.2% |
   diagonalize:                             13.385    13.385   0.3% |
   rotate_psi:                             167.040   167.040   3.8% |-|
  calc. matrices:                         1256.696   639.618  14.5% |-----|
   Apply H:                                617.078   603.579  13.6% |----|
    HMM T:                                  13.499    13.499   0.3% |
  diagonalize:                             279.090   279.090   6.3% |--|
  rotate_psi:                              320.188   320.188   7.2% |--|
 Density:                                  286.990     0.005   0.0% |
  Atomic density matrices:                   2.800     2.800   0.1% |
  Mix:                                     115.689   115.689   2.6% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          168.402   168.397   3.8% |-|
   Symmetrize density:                       0.004     0.004   0.0% |
 Hamiltonian:                              207.845     1.094   0.0% |
  Atomic:                                   43.564    24.481   0.6% |
   XC Correction:                           19.082    19.082   0.4% |
  Calculate atomic Hamiltonians:            87.371    87.371   2.0% ||
  Communicate:                               3.273     3.273   0.1% |
  Poisson:                                   0.655     0.655   0.0% |
  XC 3D grid:                               71.887    71.887   1.6% ||
 Orthonormalize:                            13.747     0.002   0.0% |
  calc_s_matrix:                             2.129     2.129   0.0% |
  inverse-cholesky:                          0.192     0.192   0.0% |
  projections:                               7.815     7.815   0.2% |
  rotate_psi_s:                              3.608     3.608   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      24.040    24.040   0.5% |
-------------------------------------------------------------------
Total:                                              4423.167 100.0%

Memory usage: 941.10 MiB
Date: Mon Mar 27 05:34:42 2023
