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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 04:06:12 2023
Arch:   x86_64
Pid:    72674
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: 175.75 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Au             Pd             Au       
                PPd             Pd             
           Pd             Pd                   
                   Au     Pd                   
             Au     Pd             Au          
              Pd      Pd    PPd                
        Pd             Au             Au       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     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 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 Pd     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 Au    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 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 04:08:20  -144.552788
iter:   2 04:09:06  -135.475141  -1.29  -1.20
iter:   3 04:09:56  -140.522383  -1.49  -1.26
iter:   4 04:10:45  -139.360059  -1.15  -1.25
iter:   5 04:11:31  -127.434599  -0.64  -1.30
iter:   6 04:12:19  -118.899561  -1.61  -1.67
iter:   7 04:13:07  -113.669560  -1.80  -1.77
iter:   8 04:13:55  -112.732001  -2.30  -1.82
iter:   9 04:14:45  -115.057200  -2.01  -1.91
iter:  10 04:15:31  -112.100203  -2.49  -1.87
iter:  11 04:16:20  -111.840447  -3.08  -2.06
iter:  12 04:17:08  -111.834021c -3.12  -2.15
iter:  13 04:17:53  -111.661286c -3.05  -2.20
iter:  14 04:18:41  -111.600421c -3.12  -2.34
iter:  15 04:19:31  -111.622021c -3.55  -2.48
iter:  16 04:20:18  -111.550718c -3.48  -2.55
iter:  17 04:21:07  -111.501722c -3.66  -2.66
iter:  18 04:21:53  -111.504418c -4.00  -2.92
iter:  19 04:22:41  -111.497047c -4.57  -2.98
iter:  20 04:23:30  -111.494414c -4.62  -3.06
iter:  21 04:24:14  -111.496249c -4.67  -3.23
iter:  22 04:24:59  -111.495590c -5.19  -3.23
iter:  23 04:25:46  -111.494648c -5.64  -3.35
iter:  24 04:26:33  -111.494605c -5.36  -3.43
iter:  25 04:27:23  -111.494134c -5.57  -3.60
iter:  26 04:28:09  -111.494169c -6.06  -3.74
iter:  27 04:28:56  -111.493966c -6.40  -3.80
iter:  28 04:29:44  -111.494081c -6.11  -3.98
iter:  29 04:30:27  -111.493780c -6.36  -4.03c
iter:  30 04:31:14  -111.493820c -7.13  -4.23c
iter:  31 04:32:02  -111.493785c -7.31  -4.43c
iter:  32 04:32:48  -111.493747c -7.25  -4.45c
iter:  33 04:33:35  -111.493746c -7.23  -4.56c
iter:  34 04:34:20  -111.493766c -7.84c -4.66c

Converged after 34 iterations.

Dipole moment: (-0.463223, 0.065847, -0.081079) |e|*Ang

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

Kinetic:       -181.163286
Potential:      +20.861449
External:        +0.000000
XC:             +52.441136
Entropy (-ST):   -2.095721
Local:           -2.585204
--------------------------
Free energy:   -112.541626
Extrapolated:  -111.493766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39787    1.48437
  0   288     -0.37087    1.37450
  0   289     -0.34514    1.25895
  0   290     -0.31899    1.13346

  1   287     -0.37150    1.37722
  1   288     -0.33797    1.22521
  1   289     -0.31227    1.10033
  1   290     -0.30509    1.06465


Fermi level: -0.29214

No gap

Forces in eV/Ang:
  0 Pd    0.11810    0.06509    0.52805
  1 Pd    0.14338    0.02118    0.33747
  2 Pd    0.00727   -0.14718   -0.31026
  3 Pd    0.00984    0.09861   -0.05421
  4 Au    0.14828   -0.11703   -0.71600
  5 Pd   -0.05602   -0.23608   -0.30129
  6 Pd   -0.19697   -0.10249   -0.03612
  7 Pd   -0.20557    0.15501   -0.00301
  8 Au   -0.08811   -0.44807    0.05171
  9 Pd    0.09181    0.33885    0.01045
 10 Pd    0.16324   -0.27140    0.36931
 11 Pd    0.21257   -0.00490    0.10660
 12 Pd   -0.18596    0.06316   -0.23792
 13 Pd   -0.30364    0.11306    0.05488
 14 Pd    0.20949    0.10674   -0.10853
 15 Pd    0.06166   -0.14257    0.35421
 16 Pd    0.05065    0.01084   -0.03512
 17 Pd   -0.07621   -0.02608   -0.01677
 18 Pd   -0.14203    0.13376    0.18182
 19 Au   -0.02835    0.16264    0.53662
 20 Au    0.10411   -0.02530    0.69007
 21 Pd    0.24190    0.00511   -0.04901
 22 Pd   -0.02091    0.01994   -0.07660
 23 Pd   -0.05588    0.11723   -0.29173
 24 Pd   -0.14520   -0.15734    0.08416
 25 Au    0.16249    0.01042   -0.61208
 26 Pd    0.14302    0.19956   -0.15354
 27 Pd   -0.21225    0.06289   -0.28634
 28 Au   -0.47724    0.02269   -0.14094
 29 Au    0.41530    0.13678    0.06845
 30 Pd    0.25788    0.10005    0.22713
 31 Au   -0.18809    0.10804    0.07643
 32 Pd   -0.26229   -0.05627    0.02916
 33 Pd    0.33397   -0.04536    0.03408
 34 Pd   -0.07288    0.00503   -0.13802
 35 Pd    0.11659   -0.10241    0.31743
 36 Pd    0.10631   -0.19400   -0.06069
 37 Pd   -0.26593   -0.00087   -0.30820
 38 Au   -0.11780    0.02040   -0.13220

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291458    0.006509   10.121819    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088820    2.200330   10.102761    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588127    4.015337   10.857213    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793551    1.841704   10.882818    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.294477    3.651984   11.635864    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479214    1.441866   11.677336    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952201    3.287069   12.523078    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156508    1.114607   12.526389    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.681173    2.886142   13.351086    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904332    0.766622   13.346960    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398556    2.537441   14.202071    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608657    0.365878   14.175800    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055885    2.204528   14.960573    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249285    0.011306   14.989853    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813516    1.842517   15.792737    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593566    4.015798   15.839012    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489881    1.466559   16.619304    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272028    3.661078   16.621139    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.162862    1.112482   17.460223    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.969062    3.313582   17.495703    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.905562    0.730208   18.330274    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714174    2.931461   18.256365    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585309    0.368363   19.072832    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376645    2.576304   19.051319    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854794    4.380690   10.077430    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.680396    6.595678   10.007806    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.396535    6.248223   10.872885    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.053256    5.868188   11.678830    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.719006    5.497799   12.512595    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.526347    5.142839   13.352760    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.202853    4.772798   14.187853    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.645337    6.605440   14.992008    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.843085    4.390797   14.987282    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.415630    6.223732   15.806999    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.067193    5.862402   16.609014    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.778389    5.485289   17.473784    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.495448    5.109761   18.255198    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150472    4.762706   19.049671    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.960118    6.963045   19.067272    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:35:40  -118.253128  -1.36
iter:   2 04:36:29  -144.682389  -1.25  -1.81
iter:   3 04:37:14  -115.479282  -1.77  -1.46
iter:   4 04:38:01  -112.515116  -2.27  -1.99
iter:   5 04:38:50  -112.098186  -2.85  -2.30
iter:   6 04:39:39  -112.218573  -2.88  -2.42
iter:   7 04:40:28  -111.846991  -3.30  -2.35
iter:   8 04:41:15  -111.817928  -3.80  -2.71
iter:   9 04:42:04  -111.810286c -3.76  -2.83
iter:  10 04:42:54  -111.807567c -4.40  -2.93
iter:  11 04:43:40  -111.804208c -4.82  -2.98
iter:  12 04:44:29  -111.812307c -4.19  -3.06
iter:  13 04:45:19  -111.804677c -4.81  -3.03
iter:  14 04:46:17  -111.800620c -4.88  -3.18
iter:  15 04:47:09  -111.799687c -5.26  -3.39
iter:  16 04:48:00  -111.799201c -5.13  -3.57
iter:  17 04:48:49  -111.799084c -5.44  -3.81
iter:  18 04:49:37  -111.799010c -6.08  -3.83
iter:  19 04:50:24  -111.798825c -6.14  -3.94
iter:  20 04:51:14  -111.799211c -6.34  -3.93
iter:  21 04:52:02  -111.798715c -6.23  -3.83
iter:  22 04:52:48  -111.798668c -6.61  -4.21c
iter:  23 04:53:38  -111.798699c -6.89  -4.30c
iter:  24 04:54:26  -111.798738c -6.87  -4.43c
iter:  25 04:55:13  -111.798799c -7.11  -4.57c
iter:  26 04:56:00  -111.798761c -7.47c -4.72c

Converged after 26 iterations.

Dipole moment: (-0.124129, -0.023768, -0.059107) |e|*Ang

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

Kinetic:       -190.020563
Potential:      +28.397806
External:        +0.000000
XC:             +53.465697
Entropy (-ST):   -2.094252
Local:           -2.594575
--------------------------
Free energy:   -112.845888
Extrapolated:  -111.798761

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40388    1.46373
  0   288     -0.37946    1.36266
  0   289     -0.35287    1.24206
  0   290     -0.33050    1.13433

  1   287     -0.38124    1.37035
  1   288     -0.34600    1.20948
  1   289     -0.32342    1.09939
  1   290     -0.31301    1.04767


Fermi level: -0.30347

No gap

Forces in eV/Ang:
  0 Pd    0.10992    0.02896    0.27167
  1 Pd    0.14919   -0.04755    0.07709
  2 Pd   -0.00137    0.03109   -0.00290
  3 Pd    0.03004    0.04397   -0.09486
  4 Au   -0.17182    0.05075   -0.29944
  5 Pd   -0.06323    0.03444   -0.15762
  6 Pd   -0.10090    0.03249    0.03934
  7 Pd   -0.05185   -0.01305    0.04852
  8 Au    0.22932    0.24683   -0.07286
  9 Pd   -0.14692   -0.16093   -0.06217
 10 Pd   -0.01331    0.10273   -0.07425
 11 Pd    0.10144   -0.03913   -0.00909
 12 Pd    0.00952    0.00174    0.08144
 13 Pd   -0.01718   -0.01233    0.03104
 14 Pd   -0.10264   -0.03895    0.22199
 15 Pd   -0.02793    0.08448   -0.06511
 16 Pd    0.00222   -0.03609    0.05138
 17 Pd    0.08156   -0.03333   -0.07752
 18 Pd    0.10076    0.05872    0.08386
 19 Au    0.07639   -0.08573    0.25579
 20 Au    0.00388    0.01727    0.25607
 21 Pd    0.03277   -0.07632    0.02622
 22 Pd    0.01488    0.03934   -0.01932
 23 Pd   -0.03291    0.02980   -0.10354
 24 Pd   -0.04850   -0.06282    0.00668
 25 Au    0.15441   -0.10490   -0.18921
 26 Pd   -0.04841    0.06198   -0.09025
 27 Pd   -0.20680   -0.05213   -0.10221
 28 Au    0.08247    0.01346   -0.05694
 29 Au   -0.04583   -0.14245   -0.08514
 30 Pd    0.05343   -0.06453   -0.11139
 31 Au    0.00106    0.02207    0.09591
 32 Pd    0.01060   -0.04484    0.07759
 33 Pd   -0.04585    0.06392    0.05192
 34 Pd    0.09330   -0.00027    0.00992
 35 Pd    0.05648    0.00699    0.16390
 36 Pd    0.03872   -0.01612    0.00119
 37 Pd   -0.19040    0.05656   -0.14508
 38 Au   -0.11586   -0.00195   -0.08528

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307446    0.011613   10.167534    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110074    2.195311   10.120660    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588158    4.015116   10.848725    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797332    1.849449   10.870273    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.278229    3.654859   11.581958    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470330    1.439704   11.650946    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935199    3.288185   12.526741    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145031    1.117148   12.531997    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705742    2.903311   13.343903    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889519    0.756655   13.339946    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401283    2.542356   14.203065    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.626131    0.361162   14.177533    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052118    2.206391   14.963872    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.239297    0.012829   14.994933    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806986    1.840754   15.815910    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591912    4.021958   15.840681    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491472    1.462613   16.624405    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279588    3.656486   16.611610    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170945    1.122879   17.474828    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977273    3.307803   17.539782    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.908751    0.731568   18.378414    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724368    2.922648   18.258152    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586504    0.373498   19.068555    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371320    2.582877   19.031520    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845295    4.369194   10.080424    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.702764    6.583654    9.969551    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.394615    6.260730   10.858273    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023440    5.863729   11.659329    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.716141    5.499972   12.502219    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.531881    5.129731   13.344577    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.215889    4.767861   14.180759    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.640522    6.610865   15.005259    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.837440    4.384062   14.997143    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.419026    6.230034   15.813980    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.076216    5.862503   16.606552    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788071    5.483419   17.501334    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.502778    5.102777   18.253744    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.121168    4.769313   19.024571    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.943443    6.963352   19.053802    ( 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 04:57:13  -115.116168  -1.84
iter:   2 04:58:03  -133.444177  -1.48  -1.96
iter:   3 04:58:48  -114.387753  -1.96  -1.58
iter:   4 04:59:33  -112.364402  -2.57  -2.11
iter:   5 05:00:21  -111.993503  -3.14  -2.46
iter:   6 05:01:08  -111.993085  -3.86  -2.70
iter:   7 05:01:57  -111.922490c -3.72  -2.72
iter:   8 05:02:44  -111.916169c -4.49  -2.96
iter:   9 05:03:30  -111.910811c -4.26  -3.04
iter:  10 05:04:20  -111.909707c -4.81  -3.20
iter:  11 05:05:06  -111.909896c -5.10  -3.27
iter:  12 05:05:57  -111.923307c -4.70  -3.31
iter:  13 05:06:46  -111.907752c -5.11  -3.06
iter:  14 05:07:29  -111.907867c -5.52  -3.60
iter:  15 05:08:14  -111.907540c -5.82  -3.65
iter:  16 05:09:05  -111.907311c -5.64  -3.78
iter:  17 05:09:51  -111.907329c -6.18  -4.09c
iter:  18 05:10:35  -111.907321c -6.54  -4.15c
iter:  19 05:11:22  -111.907341c -6.67  -4.09c
iter:  20 05:12:09  -111.907290c -6.88  -4.22c
iter:  21 05:12:53  -111.907262c -6.88  -4.38c
iter:  22 05:13:41  -111.907262c -7.25  -4.57c
iter:  23 05:14:29  -111.907266c -7.47c -4.66c

Converged after 23 iterations.

Dipole moment: (-1.167391, -0.101550, -0.042764) |e|*Ang

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

Kinetic:       -193.262021
Potential:      +30.996243
External:        +0.000000
XC:             +53.983915
Entropy (-ST):   -2.083710
Local:           -2.583548
--------------------------
Free energy:   -112.949122
Extrapolated:  -111.907266

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41049    1.44987
  0   288     -0.38802    1.35591
  0   289     -0.36385    1.24616
  0   290     -0.34006    1.13159

  1   287     -0.38953    1.36247
  1   288     -0.35306    1.19487
  1   289     -0.33412    1.10230
  1   290     -0.31769    1.02054


Fermi level: -0.31359

No gap

Forces in eV/Ang:
  0 Pd    0.11074   -0.00191    0.08306
  1 Pd    0.09299   -0.07682    0.00749
  2 Pd   -0.04231    0.06368   -0.05648
  3 Pd    0.02443    0.01742    0.01221
  4 Au   -0.11197   -0.00829   -0.16055
  5 Pd   -0.05488    0.08409   -0.06590
  6 Pd    0.01978    0.03234    0.07245
  7 Pd   -0.01659   -0.00576    0.08740
  8 Au   -0.05727   -0.01001    0.02313
  9 Pd    0.01773   -0.02880   -0.01835
 10 Pd   -0.00250    0.08400   -0.11343
 11 Pd   -0.10116    0.03498   -0.04189
 12 Pd    0.05885   -0.03981    0.11708
 13 Pd    0.10406   -0.04274   -0.00404
 14 Pd   -0.06844   -0.03656    0.03714
 15 Pd   -0.02156    0.05666   -0.06204
 16 Pd    0.01358    0.00391   -0.02227
 17 Pd    0.07850    0.00109   -0.11154
 18 Pd    0.12127    0.00552    0.03926
 19 Au    0.05816   -0.02011    0.14106
 20 Au   -0.04253   -0.02076    0.14357
 21 Pd   -0.01112   -0.02911    0.04475
 22 Pd    0.00127    0.03253    0.01753
 23 Pd   -0.00300   -0.00207   -0.00949
 24 Pd   -0.00248    0.01424    0.00497
 25 Au    0.08398   -0.09792   -0.06707
 26 Pd   -0.08859    0.04207   -0.04786
 27 Pd   -0.06274   -0.08087    0.01919
 28 Au    0.00393    0.03870   -0.01359
 29 Au    0.00831    0.04263   -0.03308
 30 Pd   -0.06276   -0.03796   -0.12187
 31 Au    0.02561   -0.02787    0.06809
 32 Pd    0.09029   -0.03751    0.06885
 33 Pd   -0.08139    0.01026   -0.02531
 34 Pd    0.09317   -0.05543   -0.00928
 35 Pd    0.02609    0.00988    0.09023
 36 Pd   -0.03942    0.03312   -0.01639
 37 Pd   -0.08817    0.05111   -0.05103
 38 Au   -0.07363    0.00101   -0.01569

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333208    0.014456   10.207722    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135741    2.181534   10.134355    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581727    4.022809   10.831934    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802898    1.856904   10.865932    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.255899    3.653190   11.523572    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457179    1.448463   11.625018    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928084    3.292240   12.539041    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134577    1.119539   12.547924    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.706358    2.902965   13.345074    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887091    0.752605   13.334195    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.404374    2.553691   14.191128    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621078    0.364450   14.173302    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056974    2.201930   14.980089    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.246786    0.008466   14.997293    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796487    1.835825   15.830239    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588719    4.031411   15.836778    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494976    1.461649   16.622691    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293962    3.654287   16.589962    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191240    1.130142   17.489821    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.989454    3.304453   17.588351    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.905021    0.728595   18.431295    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.730484    2.914373   18.265168    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586929    0.381051   19.068329    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367750    2.587065   19.017328    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.838734    4.364178   10.083678    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.727790    6.563407    9.933912    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382077    6.275491   10.842344    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.997755    5.850154   11.649780    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.708808    5.507226   12.493616    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.541403    5.132531   13.336851    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.215478    4.761237   14.161994    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.639748    6.610432   15.022644    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.845270    4.374533   15.012505    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.412597    6.233733   15.813585    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093544    5.854040   16.602106    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797964    5.482697   17.531759    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501366    5.102137   18.249724    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.091019    4.780090   19.001409    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.923128    6.963928   19.043648    ( 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 05:15:43  -113.394914  -1.91
iter:   2 05:16:30  -114.721048  -2.05  -2.11
iter:   3 05:17:18  -113.900271  -2.40  -2.07
iter:   4 05:18:05  -112.058912  -3.05  -2.11
iter:   5 05:18:52  -111.991401  -3.74  -2.74
iter:   6 05:19:39  -111.980824c -4.00  -2.90
iter:   7 05:20:28  -111.979122c -4.12  -2.98
iter:   8 05:21:15  -111.971193c -4.65  -3.08
iter:   9 05:22:03  -111.970053c -4.89  -3.21
iter:  10 05:22:51  -111.973584c -5.14  -3.31
iter:  11 05:23:39  -111.969290c -4.80  -3.27
iter:  12 05:24:28  -111.969001c -5.39  -3.56
iter:  13 05:25:15  -111.968822c -5.61  -3.68
iter:  14 05:26:04  -111.968713c -5.98  -3.79
iter:  15 05:26:47  -111.968547c -5.73  -3.86
iter:  16 05:27:34  -111.968689c -6.24  -4.07c
iter:  17 05:28:19  -111.968490c -6.41  -3.90
iter:  18 05:29:07  -111.968416c -6.63  -4.18c
iter:  19 05:29:52  -111.968380c -6.67  -4.34c
iter:  20 05:30:39  -111.968395c -7.16  -4.48c
iter:  21 05:31:25  -111.968400c -7.24  -4.52c
iter:  22 05:32:11  -111.968434c -7.28  -4.66c
iter:  23 05:32:58  -111.968447c -7.63c -4.94c

Converged after 23 iterations.

Dipole moment: (-2.092080, 0.109590, -0.059944) |e|*Ang

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

Kinetic:       -196.349958
Potential:      +33.471858
External:        +0.000000
XC:             +54.522438
Entropy (-ST):   -2.067973
Local:           -2.578798
--------------------------
Free energy:   -113.002433
Extrapolated:  -111.968447

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41966    1.43419
  0   288     -0.39786    1.34173
  0   289     -0.37922    1.25695
  0   290     -0.35202    1.12617

  1   287     -0.40090    1.35509
  1   288     -0.36407    1.18495
  1   289     -0.34900    1.11126
  1   290     -0.32494    0.99145


Fermi level: -0.32665

No gap

Forces in eV/Ang:
  0 Pd    0.06426   -0.01695   -0.04909
  1 Pd    0.01890   -0.06484    0.00943
  2 Pd   -0.07007    0.04223   -0.01036
  3 Pd    0.00010   -0.00235    0.02932
  4 Au    0.00674   -0.05606   -0.05794
  5 Pd    0.00125    0.04708    0.02133
  6 Pd    0.01414   -0.00276    0.03530
  7 Pd    0.03228    0.04853    0.05521
  8 Au   -0.07824    0.03421    0.01682
  9 Pd   -0.01814   -0.00549    0.00847
 10 Pd   -0.02750    0.00941   -0.08877
 11 Pd   -0.03257    0.05526   -0.02672
 12 Pd    0.06366   -0.02533    0.06113
 13 Pd    0.02637   -0.02289   -0.00635
 14 Pd   -0.01592   -0.02417    0.02575
 15 Pd    0.01042   -0.03784   -0.03134
 16 Pd    0.03716    0.00514   -0.07627
 17 Pd    0.02080    0.01622   -0.04424
 18 Pd    0.04221   -0.02189    0.01518
 19 Au    0.02920    0.02591    0.04766
 20 Au   -0.02833    0.00373    0.04091
 21 Pd   -0.03700   -0.00038    0.01836
 22 Pd   -0.03061    0.00850   -0.01203
 23 Pd    0.03222   -0.00075    0.01050
 24 Pd    0.01611    0.03740   -0.00753
 25 Au   -0.00149   -0.02235    0.01064
 26 Pd   -0.01639   -0.01424   -0.01976
 27 Pd   -0.00541   -0.02112    0.07331
 28 Au    0.03863    0.00542    0.03021
 29 Au   -0.08072    0.03620   -0.06019
 30 Pd   -0.02751    0.01790   -0.04862
 31 Au    0.04115   -0.05485    0.01352
 32 Pd    0.04677   -0.01392    0.03855
 33 Pd   -0.00736    0.00238   -0.00809
 34 Pd    0.02034   -0.03258   -0.05269
 35 Pd   -0.01987   -0.00228    0.02963
 36 Pd   -0.06183    0.02211   -0.03326
 37 Pd    0.00923    0.02012    0.01650
 38 Au   -0.01107    0.00703    0.03634

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.347733    0.013490   10.214469    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145137    2.170471   10.140546    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571781    4.029136   10.826173    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804295    1.858931   10.867423    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.251473    3.645880   11.498885    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454001    1.455188   11.619777    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926395    3.292491   12.545936    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135192    1.126688   12.558238    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.699047    2.908153   13.346732    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882967    0.750847   13.333541    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402064    2.556787   14.178737    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618433    0.371481   14.169609    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065059    2.198297   14.990459    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249685    0.005226   14.997561    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792405    1.831956   15.838237    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589441    4.028613   15.833069    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500556    1.461729   16.613230    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299717    3.655408   16.579587    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200636    1.130027   17.496276    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996066    3.306871   17.608612    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.901362    0.728652   18.452203    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.728466    2.911962   18.268784    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583216    0.384020   19.066143    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370520    2.588648   19.013464    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.838312    4.366472   10.083784    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.734659    6.555828    9.923715    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377947    6.277996   10.835207    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.988988    5.844805   11.654699    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.711124    5.509438   12.494541    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.534299    5.136455   13.327170    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.213883    4.762041   14.152336    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.643902    6.604236   15.028931    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851365    4.370291   15.021146    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.411634    6.235257   15.813322    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.099912    5.848490   16.594123    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.798442    5.481867   17.544376    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494322    5.103659   18.244543    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.083283    4.785197   18.996156    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.916190    6.964992   19.044765    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:34:06  -112.199621  -2.61
iter:   2 05:34:54  -114.374334  -2.65  -2.53
iter:   3 05:35:40  -112.078262  -2.99  -2.06
iter:   4 05:36:25  -111.991588  -3.81  -2.76
iter:   5 05:37:11  -111.989651c -4.54  -3.19
iter:   6 05:37:57  -111.986321c -4.66  -3.22
iter:   7 05:38:45  -111.987312c -4.75  -3.41
iter:   8 05:39:32  -111.985372c -5.43  -3.43
iter:   9 05:40:18  -111.985410c -5.52  -3.62
iter:  10 05:41:06  -111.985326c -5.62  -3.71
iter:  11 05:41:52  -111.984854c -5.93  -3.72
iter:  12 05:42:38  -111.984795c -6.26  -3.96
iter:  13 05:43:25  -111.984715c -6.24  -4.08c
iter:  14 05:44:12  -111.984726c -6.66  -4.27c
iter:  15 05:44:59  -111.984670c -6.73  -4.26c
iter:  16 05:45:44  -111.984674c -7.13  -4.46c
iter:  17 05:46:29  -111.984652c -7.44c -4.48c

Converged after 17 iterations.

Dipole moment: (-2.593994, 0.307224, -0.080154) |e|*Ang

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

Kinetic:       -197.491767
Potential:      +34.369070
External:        +0.000000
XC:             +54.729160
Entropy (-ST):   -2.061474
Local:           -2.560378
--------------------------
Free energy:   -113.015389
Extrapolated:  -111.984652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42449    1.43230
  0   288     -0.40140    1.33396
  0   289     -0.38422    1.25558
  0   290     -0.35647    1.12202

  1   287     -0.40604    1.35439
  1   288     -0.36954    1.18577
  1   289     -0.35509    1.11522
  1   290     -0.32973    0.98890


Fermi level: -0.33195

No gap

Forces in eV/Ang:
  0 Pd   -0.00252   -0.00441   -0.02392
  1 Pd    0.00660   -0.02648   -0.00990
  2 Pd   -0.02205   -0.00706    0.00452
  3 Pd   -0.00151   -0.00431    0.03165
  4 Au    0.00375   -0.00868   -0.01942
  5 Pd    0.02039   -0.00440    0.02368
  6 Pd    0.01413    0.00923   -0.00036
  7 Pd    0.02131   -0.00019    0.00491
  8 Au   -0.06061   -0.00057    0.00993
  9 Pd    0.00198    0.01594    0.00404
 10 Pd   -0.00276    0.01776   -0.05241
 11 Pd   -0.03318    0.02509   -0.02129
 12 Pd    0.01462   -0.00028    0.03471
 13 Pd    0.02282    0.00115   -0.01087
 14 Pd    0.01163   -0.01646    0.01830
 15 Pd    0.02147   -0.04480   -0.00713
 16 Pd    0.03068    0.00825   -0.02586
 17 Pd    0.00369    0.00170   -0.00323
 18 Pd   -0.00174   -0.01931    0.00004
 19 Au   -0.01653    0.02451    0.01397
 20 Au   -0.02938    0.00877   -0.00044
 21 Pd    0.00990    0.00314   -0.00070
 22 Pd    0.00053    0.00031   -0.03116
 23 Pd    0.01687    0.00216   -0.01296
 24 Pd   -0.01148    0.01304    0.00720
 25 Au   -0.00958    0.00837    0.02617
 26 Pd    0.02705   -0.02473    0.00120
 27 Pd    0.03882    0.02442    0.02320
 28 Au   -0.01692    0.01277    0.01722
 29 Au   -0.00287    0.01132   -0.04227
 30 Pd   -0.04231    0.00446   -0.02025
 31 Au    0.01940   -0.03712    0.02202
 32 Pd    0.00486   -0.00272    0.01790
 33 Pd    0.01109   -0.00548   -0.02163
 34 Pd   -0.00798    0.00295   -0.00540
 35 Pd   -0.02876    0.00379    0.00293
 36 Pd   -0.02254   -0.01374   -0.02354
 37 Pd    0.01531    0.01502    0.01456
 38 Au   -0.00855   -0.00030    0.01535

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350878    0.012820   10.213777    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.148524    2.164551   10.140804    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566851    4.029724   10.825608    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804513    1.858957   10.871428    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250296    3.643462   11.490179    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455707    1.456237   11.621155    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927497    3.293883   12.547508    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137899    1.128078   12.561234    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690679    2.910279   13.348049    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881738    0.751788   13.333670    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401129    2.560197   14.169015    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613977    0.376023   14.166038    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068721    2.197487   14.997480    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253227    0.004613   14.996333    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792572    1.828847   15.843187    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592219    4.022653   15.831024    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505662    1.462655   16.608137    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301748    3.655735   16.576683    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202830    1.127728   17.497931    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.995652    3.310137   17.615558    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.896814    0.729865   18.457400    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.729381    2.911548   18.269572    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.582566    0.384838   19.061629    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373149    2.589349   19.010646    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.836592    4.368416   10.084735    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.735453    6.554883    9.924320    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380318    6.275549   10.833536    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.991345    5.846587   11.658372    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.709895    5.511589   12.496752    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.532143    5.138124   13.319352    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.208271    4.762499   14.147202    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.647318    6.598231   15.033445    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.853380    4.368884   15.025564    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.412586    6.235143   15.810694    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.100621    5.847699   16.591825    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795051    5.482233   17.547985    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490077    5.102201   18.240454    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.082921    4.788426   18.996414    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.913198    6.965165   19.046660    ( 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 05:47:38  -112.000732  -3.23
iter:   2 05:48:22  -112.064503  -3.96  -3.16
iter:   3 05:49:10  -111.997005c -4.30  -2.75
iter:   4 05:49:55  -111.990599c -4.97  -3.24
iter:   5 05:50:42  -111.990080c -5.35  -3.57
iter:   6 05:51:22  -111.989936c -5.35  -3.63
iter:   7 05:52:01  -111.989859c -5.59  -3.78
iter:   8 05:52:40  -111.989787c -5.99  -3.92
iter:   9 05:53:19  -111.989878c -6.09  -4.07c
iter:  10 05:53:58  -111.989674c -6.45  -4.00
iter:  11 05:54:38  -111.989665c -6.58  -4.21c
iter:  12 05:55:16  -111.989631c -6.98  -4.35c
iter:  13 05:55:54  -111.989618c -7.11  -4.44c
iter:  14 05:56:32  -111.989600c -7.12  -4.60c
iter:  15 05:57:11  -111.989597c -7.50c -4.74c

Converged after 15 iterations.

Dipole moment: (-2.855421, 0.387703, -0.090246) |e|*Ang

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

Kinetic:       -197.686240
Potential:      +34.534010
External:        +0.000000
XC:             +54.760706
Entropy (-ST):   -2.060451
Local:           -2.567848
--------------------------
Free energy:   -113.019823
Extrapolated:  -111.989597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42539    1.43282
  0   288     -0.40180    1.33231
  0   289     -0.38458    1.25363
  0   290     -0.35630    1.11734

  1   287     -0.40712    1.35577
  1   288     -0.37066    1.18747
  1   289     -0.35602    1.11598
  1   290     -0.33060    0.98939


Fermi level: -0.33272

No gap

Forces in eV/Ang:
  0 Pd   -0.01127   -0.00146   -0.00181
  1 Pd    0.00281   -0.00384   -0.00054
  2 Pd   -0.00825   -0.01377    0.00318
  3 Pd    0.00194   -0.01088    0.01729
  4 Au    0.02684    0.00259   -0.01187
  5 Pd    0.00547   -0.00861    0.01954
  6 Pd   -0.02217    0.00833   -0.00163
  7 Pd    0.01679    0.00590   -0.01342
  8 Au   -0.01162   -0.00089    0.01152
  9 Pd   -0.00442    0.00627    0.01615
 10 Pd    0.00730   -0.00080   -0.01771
 11 Pd    0.00216    0.00898   -0.00577
 12 Pd   -0.00233    0.00349    0.00856
 13 Pd   -0.00744    0.01110   -0.00090
 14 Pd    0.00494   -0.00787    0.01706
 15 Pd    0.01530   -0.02136   -0.00846
 16 Pd    0.01905   -0.00182   -0.01761
 17 Pd    0.00366   -0.00006    0.00060
 18 Pd   -0.00750   -0.00758   -0.00081
 19 Au   -0.01744    0.00237    0.00575
 20 Au   -0.00800    0.00573   -0.00468
 21 Pd    0.00284   -0.00362   -0.00575
 22 Pd   -0.00310   -0.00310   -0.03445
 23 Pd    0.01199   -0.00167   -0.01682
 24 Pd   -0.01317    0.00255    0.01115
 25 Au   -0.00387    0.00360    0.02857
 26 Pd    0.02262   -0.00669   -0.00726
 27 Pd    0.01625    0.01891    0.00854
 28 Au   -0.01133    0.00696    0.00797
 29 Au   -0.00157    0.00149   -0.01342
 30 Pd    0.00085    0.00452   -0.00283
 31 Au    0.01086   -0.01535    0.01126
 32 Pd   -0.02473   -0.00245    0.01532
 33 Pd    0.01023   -0.00764   -0.01685
 34 Pd   -0.01303    0.00842   -0.00438
 35 Pd   -0.01285   -0.00305   -0.00022
 36 Pd    0.00524   -0.00222   -0.02081
 37 Pd   -0.00469    0.01239    0.00149
 38 Au   -0.00645    0.00743    0.00854

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.661    21.660   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     95.833    95.833   1.4% ||
Hamiltonian:                                15.644     0.084   0.0% |
 Atomic:                                     3.985     3.121   0.0% |
  XC Correction:                             0.864     0.864   0.0% |
 Calculate atomic Hamiltonians:              7.270     7.270   0.1% |
 Communicate:                                0.239     0.239   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 4.003     4.003   0.1% |
LCAO initialization:                        68.698     0.397   0.0% |
 LCAO eigensolver:                           4.962     0.002   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.481     0.481   0.0% |
  Orbital Layouts:                           0.308     0.308   0.0% |
  Potential matrix:                          4.078     4.078   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              62.154    62.154   0.9% |
 Set positions (LCAO WFS):                   1.185     0.298   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.598     0.598   0.0% |
  ST tci:                                    0.221     0.221   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.677     0.677   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                6437.366   393.707   5.9% |-|
 Davidson:                                5175.368   985.634  14.8% |-----|
  Apply H:                                 580.239   568.827   8.5% |--|
   HMM T:                                   11.411    11.411   0.2% |
  Subspace diag:                           927.546     0.049   0.0% |
   calc_h_matrix:                          702.399   126.323   1.9% ||
    Apply H:                               576.076   564.309   8.5% |--|
     HMM T:                                 11.768    11.768   0.2% |
   diagonalize:                             21.641    21.641   0.3% |
   rotate_psi:                             203.457   203.457   3.0% ||
  calc. matrices:                         1892.972   757.225  11.3% |----|
   Apply H:                               1135.747  1112.876  16.7% |------|
    HMM T:                                  22.872    22.872   0.3% |
  diagonalize:                             390.366   390.366   5.9% |-|
  rotate_psi:                              398.612   398.612   6.0% |-|
 Density:                                  514.346     0.010   0.0% |
  Atomic density matrices:                   1.576     1.576   0.0% |
  Mix:                                     206.851   206.851   3.1% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          305.803   305.792   4.6% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              335.702     1.788   0.0% |
  Atomic:                                   83.551    63.984   1.0% |
   XC Correction:                           19.567    19.567   0.3% |
  Calculate atomic Hamiltonians:           155.841   155.841   2.3% ||
  Communicate:                               3.964     3.964   0.1% |
  Poisson:                                   1.269     1.269   0.0% |
  XC 3D grid:                               89.290    89.290   1.3% ||
 Orthonormalize:                            18.243     0.004   0.0% |
  calc_s_matrix:                             2.556     2.556   0.0% |
  inverse-cholesky:                          0.415     0.415   0.0% |
  projections:                              10.811    10.811   0.2% |
  rotate_psi_s:                              4.458     4.458   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.328    32.328   0.5% |
-------------------------------------------------------------------
Total:                                              6672.239 100.0%

Memory usage: 924.12 MiB
Date: Mon Mar 27 05:57:24 2023
