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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 21:06:34 2023
Arch:   x86_64
Pid:    65905
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 ...

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

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

Reference energy: -8249978.888572

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.42 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:08:52  -141.789493
iter:   2 21:09:32  -131.871926  -1.30  -1.20
iter:   3 21:10:13  -129.285591  -1.51  -1.27
iter:   4 21:11:00  -160.557518  -0.77  -1.30
iter:   5 21:11:33  -123.997902  -0.77  -1.25
iter:   6 21:12:22  -114.061395  -1.72  -1.71
iter:   7 21:12:54  -111.019265  -2.05  -1.79
iter:   8 21:13:32  -110.927505  -1.88  -1.85
iter:   9 21:14:13  -109.639340  -2.71  -1.91
iter:  10 21:14:45  -109.460664  -2.72  -2.01
iter:  11 21:15:23  -109.401529c -3.02  -2.13
iter:  12 21:15:56  -109.458453c -3.13  -2.21
iter:  13 21:16:32  -109.204189c -3.14  -2.27
iter:  14 21:17:06  -109.197082c -3.17  -2.47
iter:  15 21:17:39  -109.093644c -3.50  -2.55
iter:  16 21:18:19  -109.087079c -4.10  -2.79
iter:  17 21:18:58  -109.075818c -4.24  -2.86
iter:  18 21:19:40  -109.073858c -4.08  -2.98
iter:  19 21:20:22  -109.074135c -4.73  -3.17
iter:  20 21:21:00  -109.075482c -4.93  -3.33
iter:  21 21:21:43  -109.073899c -5.33  -3.32
iter:  22 21:22:20  -109.073789c -5.98  -3.53
iter:  23 21:23:03  -109.073525c -5.47  -3.59
iter:  24 21:23:41  -109.073345c -5.68  -3.71
iter:  25 21:24:24  -109.073214c -6.24  -3.92
iter:  26 21:25:02  -109.073204c -6.55  -4.06c
iter:  27 21:25:45  -109.073137c -6.55  -4.13c
iter:  28 21:26:22  -109.073269c -7.12  -4.14c
iter:  29 21:27:05  -109.073228c -6.96  -4.23c
iter:  30 21:27:42  -109.073277c -7.28  -4.31c
iter:  31 21:28:24  -109.073298c -7.27  -4.48c
iter:  32 21:28:59  -109.073302c -7.44c -4.48c

Converged after 32 iterations.

Dipole moment: (1.219825, 0.665141, 0.015227) |e|*Ang

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

Kinetic:       -183.574568
Potential:      +22.882091
External:        +0.000000
XC:             +55.362753
Entropy (-ST):   -2.109421
Local:           -2.688867
--------------------------
Free energy:   -110.128012
Extrapolated:  -109.073302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51395    1.40215
  0   283     -0.48500    1.27428
  0   284     -0.46791    1.19358
  0   285     -0.43323    1.02264

  1   282     -0.49733    1.33029
  1   283     -0.47854    1.24417
  1   284     -0.45413    1.12648
  1   285     -0.41594    0.93627


Fermi level: -0.42870

No gap

Forces in eV/Ang:
  0 Au    0.07789    0.15371    0.12465
  1 Pd    0.07329   -0.00011    0.36553
  2 Pd    0.09124   -0.05874    0.14132
  3 Pd   -0.01886    0.06820    0.10856
  4 Pd   -0.02323   -0.10865   -0.13592
  5 Pd   -0.06356    0.19857   -0.20900
  6 Pd   -0.08340    0.01039   -0.07449
  7 Pd   -0.03116    0.15409   -0.16424
  8 Pd    0.12521    0.03860   -0.10171
  9 Pd   -0.02320   -0.05735   -0.10562
 10 Pd   -0.19042    0.21171   -0.03719
 11 Pd    0.02187    0.01336    0.07666
 12 Au    0.00575    0.30820   -0.36089
 13 Au   -0.24788   -0.30604   -0.23365
 14 Au    0.23270   -0.02627    0.06593
 15 Pd    0.23920    0.02496   -0.17975
 16 Pd   -0.05773    0.06462    0.14806
 17 Pd   -0.06571    0.23242    0.14274
 18 Au   -0.04450    0.17640    0.98914
 19 Pd    0.00023    0.18065    0.45359
 20 Pd    0.20358   -0.04700    0.12395
 21 Pd    0.12009   -0.11716    0.06906
 22 Pd    0.00844   -0.00924   -0.25455
 23 Pd   -0.20421    0.09868   -0.34115
 24 Au   -0.05444   -0.25448   -0.21907
 25 Pd    0.09759    0.07088    0.05780
 26 Au    0.01629   -0.07221   -0.41024
 27 Pd   -0.21792   -0.14275   -0.14232
 28 Pd    0.15120   -0.04700    0.13277
 29 Pd   -0.01826   -0.11268    0.20805
 30 Pd   -0.16361    0.01839   -0.05434
 31 Pd    0.25448   -0.31709   -0.18928
 32 Pd    0.01929    0.04841   -0.22969
 33 Pd    0.09038   -0.16900    0.01957
 34 Pd   -0.16215   -0.05328    0.36558
 35 Au   -0.00596   -0.08705    0.55263
 36 Pd    0.15974   -0.03202   -0.06783
 37 Pd   -0.31560   -0.04717   -0.59589

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.287438    0.015371   10.081479    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081810    2.198201   10.105567    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596524    4.024182   10.902372    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790681    1.838663   10.899095    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277326    3.652822   11.693872    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478461    1.485331   11.686564    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963558    3.298357   12.519241    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173950    1.114515   12.510266    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702505    2.934809   13.335744    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892831    0.727002   13.335353    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363191    2.585752   14.161421    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589587    0.367704   14.172806    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075056    2.229032   14.948277    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.254861   -0.030604   14.961000    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.815838    1.829216   15.810183    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611320    4.032551   15.785616    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.479044    1.471937   16.637622    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273078    3.686928   16.637090    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.172616    1.116746   17.540955    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971920    3.315383   17.487400    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915509    0.728037   18.273661    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701993    2.919233   18.268172    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588244    0.365445   19.055037    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361812    2.574448   19.046377    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863870    4.370976   10.047107    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673905    6.601724   10.074794    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.383861    6.221047   10.847216    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052689    5.847623   11.693233    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.781850    5.490830   12.539967    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482990    5.117894   13.366720    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160704    4.764631   14.159706    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.689595    6.562927   14.965437    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.871243    4.401265   14.961396    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391271    6.211367   15.805548    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.058266    5.856570   16.659374    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766134    5.486825   17.497304    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500790    5.125959   18.254484    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.145506    4.758076   19.020903    ( 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 21:30:04  -113.459595  -1.44
iter:   2 21:30:46  -117.295012  -1.71  -1.92
iter:   3 21:31:22  -113.208957  -1.92  -1.81
iter:   4 21:32:04  -109.764476  -2.65  -1.93
iter:   5 21:32:41  -109.630375  -2.81  -2.40
iter:   6 21:33:23  -109.368877  -3.33  -2.37
iter:   7 21:33:59  -109.339863  -3.41  -2.72
iter:   8 21:34:41  -109.332208c -3.86  -2.82
iter:   9 21:35:17  -109.331197c -4.36  -2.92
iter:  10 21:35:59  -109.323237c -4.72  -2.94
iter:  11 21:36:35  -109.321137c -4.76  -3.08
iter:  12 21:37:15  -109.319654c -4.47  -3.16
iter:  13 21:37:51  -109.319691c -5.09  -3.35
iter:  14 21:38:32  -109.319305c -5.34  -3.45
iter:  15 21:39:08  -109.318719c -5.10  -3.59
iter:  16 21:39:48  -109.318844c -5.43  -3.76
iter:  17 21:40:25  -109.318767c -5.92  -3.64
iter:  18 21:41:02  -109.318451c -6.24  -3.75
iter:  19 21:41:35  -109.318377c -6.33  -3.89
iter:  20 21:42:11  -109.318259c -6.16  -3.95
iter:  21 21:42:42  -109.318216c -6.56  -4.08c
iter:  22 21:43:21  -109.318200c -6.78  -4.14c
iter:  23 21:43:56  -109.318229c -6.66  -4.23c
iter:  24 21:44:36  -109.318437c -6.93  -4.40c
iter:  25 21:45:10  -109.318275c -6.94  -4.08c
iter:  26 21:45:50  -109.318278c -7.55c -4.63c

Converged after 26 iterations.

Dipole moment: (-0.063554, 0.915951, -0.020310) |e|*Ang

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

Kinetic:       -188.349321
Potential:      +26.890057
External:        +0.000000
XC:             +55.905769
Entropy (-ST):   -2.109356
Local:           -2.710105
--------------------------
Free energy:   -110.372957
Extrapolated:  -109.318278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51589    1.37173
  0   283     -0.49468    1.27695
  0   284     -0.47962    1.20606
  0   285     -0.44303    1.02612

  1   282     -0.50445    1.32139
  1   283     -0.48557    1.23440
  1   284     -0.46189    1.11985
  1   285     -0.42185    0.92040


Fermi level: -0.43781

No gap

Forces in eV/Ang:
  0 Au    0.06319    0.03674    0.08139
  1 Pd    0.04983   -0.00576    0.13950
  2 Pd    0.01993    0.04412    0.03509
  3 Pd    0.03045    0.01801    0.05617
  4 Pd   -0.07064    0.00836   -0.10955
  5 Pd   -0.04937    0.01882   -0.11617
  6 Pd    0.03543    0.11318   -0.07175
  7 Pd   -0.11576   -0.02364    0.06729
  8 Pd   -0.02586   -0.05922   -0.01319
  9 Pd    0.06585   -0.03240   -0.00859
 10 Pd    0.00862   -0.06051    0.02602
 11 Pd   -0.06088   -0.00341   -0.10711
 12 Au   -0.09718   -0.14027    0.24887
 13 Au    0.09610    0.15612    0.17198
 14 Au   -0.10472    0.05254    0.01870
 15 Pd   -0.04262    0.00728    0.05293
 16 Pd    0.16869   -0.04117   -0.06722
 17 Pd    0.07834   -0.12312   -0.14368
 18 Au    0.14649   -0.04776    0.23136
 19 Pd    0.06807   -0.04168    0.13323
 20 Pd    0.03963   -0.05681    0.00193
 21 Pd    0.00320    0.00035    0.03587
 22 Pd   -0.00824    0.03111   -0.07831
 23 Pd   -0.20544    0.09868   -0.05038
 24 Au    0.03389   -0.00409   -0.10411
 25 Pd    0.00828   -0.06612    0.03610
 26 Au    0.03372   -0.04251   -0.18332
 27 Pd   -0.10234   -0.07027   -0.19718
 28 Pd   -0.00559   -0.01930   -0.12235
 29 Pd    0.11238    0.05303   -0.10656
 30 Pd   -0.11056    0.01923   -0.03730
 31 Pd   -0.10957    0.10650    0.12818
 32 Pd    0.04649    0.01054    0.11280
 33 Pd    0.05062   -0.00856   -0.03607
 34 Pd    0.16797    0.07611    0.02934
 35 Au    0.03495   -0.01472    0.20184
 36 Pd   -0.06351    0.03374   -0.02206
 37 Pd   -0.19341   -0.01882   -0.19310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.296180    0.023014   10.093313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088984    2.197569   10.129436    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600856    4.027614   10.909541    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793562    1.842240   10.907794    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269061    3.651170   11.678696    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471567    1.492076   11.668940    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965459    3.310965   12.509644    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160570    1.115571   12.513738    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702636    2.929252   13.331902    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899477    0.722109   13.331921    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359636    2.584141   14.163385    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583454    0.367647   14.162917    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.064577    2.220987   14.966939    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.259505   -0.020777   14.974268    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.809894    1.834335   15.813782    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.612313    4.033935   15.787153    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496106    1.468966   16.633775    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280083    3.678968   16.624766    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.187566    1.115695   17.589583    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979361    3.315096   17.512664    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924645    0.720721   18.276799    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705178    2.916505   18.273721    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587543    0.368624   19.040473    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334550    2.587557   19.032819    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.866287    4.364521   10.030562    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677114    6.596175   10.080102    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.387929    6.214698   10.817505    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.036364    5.836577   11.668335    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.784809    5.487612   12.529738    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494834    5.121025   13.359994    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.144764    4.767166   14.154349    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.683635    6.567073   14.974969    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876777    4.403560   14.968294    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398934    6.206441   15.802070    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.072785    5.863626   16.671211    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.769811    5.483162   17.532400    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.497626    5.128888   18.250472    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.116927    4.754906   18.985741    ( 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 21:46:41  -110.546918  -2.04
iter:   2 21:47:20  -111.890436  -2.19  -2.16
iter:   3 21:47:54  -110.983014  -2.44  -2.08
iter:   4 21:48:33  -109.477964  -3.19  -2.12
iter:   5 21:49:07  -109.422432  -3.75  -2.79
iter:   6 21:50:05  -109.410245c -4.21  -2.92
iter:   7 21:51:06  -109.407307c -4.23  -3.07
iter:   8 21:51:54  -109.404648c -4.68  -3.19
iter:   9 21:52:37  -109.403943c -5.02  -3.30
iter:  10 21:53:17  -109.403474c -5.17  -3.42
iter:  11 21:53:52  -109.404210c -5.27  -3.59
iter:  12 21:54:32  -109.403418c -5.60  -3.57
iter:  13 21:55:14  -109.403365c -5.91  -3.75
iter:  14 21:55:54  -109.403200c -6.19  -3.83
iter:  15 21:56:37  -109.403005c -5.83  -3.93
iter:  16 21:57:20  -109.402949c -6.24  -4.08c
iter:  17 21:58:05  -109.402908c -6.72  -4.16c
iter:  18 21:58:53  -109.402961c -6.70  -4.23c
iter:  19 21:59:30  -109.402896c -6.90  -4.25c
iter:  20 22:00:11  -109.402913c -7.41c -4.47c

Converged after 20 iterations.

Dipole moment: (-0.097789, -0.108971, 0.097097) |e|*Ang

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

Kinetic:       -190.034805
Potential:      +28.205396
External:        +0.000000
XC:             +56.159098
Entropy (-ST):   -2.100580
Local:           -2.682311
--------------------------
Free energy:   -110.453203
Extrapolated:  -109.402913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52335    1.36969
  0   283     -0.49995    1.26465
  0   284     -0.48927    1.21433
  0   285     -0.45296    1.03611

  1   282     -0.51186    1.31908
  1   283     -0.49227    1.22859
  1   284     -0.46498    1.09595
  1   285     -0.43031    0.92304


Fermi level: -0.44573

No gap

Forces in eV/Ang:
  0 Au    0.05034    0.00772    0.00486
  1 Pd    0.04344   -0.01745    0.04263
  2 Pd   -0.02280    0.03442   -0.02146
  3 Pd    0.01400    0.00134    0.00304
  4 Pd   -0.03697   -0.01734   -0.05475
  5 Pd   -0.01849   -0.02538   -0.05417
  6 Pd   -0.01966    0.04549    0.12464
  7 Pd   -0.04426   -0.01479    0.16458
  8 Pd   -0.02608    0.00521    0.05232
  9 Pd   -0.02816    0.01357    0.03407
 10 Pd   -0.00113   -0.05448   -0.04389
 11 Pd    0.01529    0.00445   -0.09151
 12 Au    0.03407   -0.03862    0.09667
 13 Au    0.02823   -0.01525    0.03756
 14 Au   -0.03181    0.00758    0.01015
 15 Pd   -0.05660    0.00811    0.03472
 16 Pd    0.04815   -0.03596   -0.09080
 17 Pd    0.05680   -0.10087   -0.12684
 18 Au    0.08439   -0.00881    0.15881
 19 Pd    0.04329   -0.04247    0.05311
 20 Pd    0.03590   -0.03550   -0.00270
 21 Pd   -0.04252   -0.00976   -0.01876
 22 Pd   -0.00136    0.02471   -0.04118
 23 Pd   -0.10980    0.06530    0.00007
 24 Au    0.05364    0.03074   -0.08458
 25 Pd   -0.00602   -0.04024    0.01133
 26 Au    0.01386    0.00025   -0.13262
 27 Pd   -0.00927    0.00073   -0.03006
 28 Pd   -0.06939    0.02411   -0.01810
 29 Pd   -0.01045    0.04725   -0.07233
 30 Pd    0.09540    0.00100   -0.03889
 31 Pd   -0.05979    0.04641    0.09063
 32 Pd   -0.03703   -0.00212    0.07430
 33 Pd    0.02879    0.04035   -0.04696
 34 Pd    0.15421    0.02810   -0.05933
 35 Au    0.02129   -0.00993    0.10656
 36 Pd   -0.07610    0.03361   -0.04372
 37 Pd   -0.11148   -0.00838   -0.04833

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.309936    0.030321   10.101632    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100780    2.194346   10.153536    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600507    4.034049   10.911539    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796952    1.845220   10.914090    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258640    3.645763   11.660275    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464241    1.494128   11.648311    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961722    3.324637   12.524874    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146413    1.116039   12.540331    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700319    2.928148   13.337261    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897486    0.721188   13.334350    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.354756    2.577628   14.156351    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583505    0.368580   14.144184    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.065492    2.215669   14.986103    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.262457   -0.023623   14.983032    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.805495    1.837576   15.818211    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607098    4.036338   15.790828    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511218    1.462581   16.619118    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291825    3.662047   16.600029    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.207978    1.116536   17.654639    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990093    3.310720   17.540573    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.938167    0.710610   18.279784    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701449    2.911730   18.274265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587122    0.374102   19.022723    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.300177    2.606188   19.021074    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875538    4.362610   10.005178    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679155    6.587971   10.085397    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.392409    6.210629   10.774882    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023726    5.829274   11.649416    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776965    5.489403   12.524047    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498316    5.128612   13.348045    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.150714    4.768809   14.144466    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674885    6.571736   14.991593    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.873457    4.405045   14.980309    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.408774    6.208216   15.792887    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102825    5.870778   16.672609    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.774999    5.478401   17.575433    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485936    5.135379   18.240193    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.079885    4.751272   18.951749    ( 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 22:01:06  -110.462396  -1.98
iter:   2 22:01:40  -119.971668  -1.92  -2.20
iter:   3 22:02:24  -110.088892  -2.33  -1.76
iter:   4 22:03:08  -109.501060  -2.98  -2.38
iter:   5 22:03:56  -109.486547  -3.62  -2.85
iter:   6 22:04:31  -109.485260c -4.15  -2.88
iter:   7 22:05:08  -109.466799c -4.42  -2.94
iter:   8 22:05:58  -109.463539c -4.28  -3.11
iter:   9 22:06:57  -109.462815c -4.85  -3.31
iter:  10 22:07:49  -109.462040c -4.98  -3.42
iter:  11 22:08:33  -109.461739c -5.17  -3.58
iter:  12 22:09:12  -109.461834c -5.60  -3.68
iter:  13 22:09:50  -109.461588c -5.72  -3.71
iter:  14 22:10:27  -109.461544c -6.04  -3.81
iter:  15 22:11:05  -109.461253c -5.99  -3.85
iter:  16 22:11:42  -109.461209c -6.22  -4.12c
iter:  17 22:12:26  -109.461222c -6.60  -4.18c
iter:  18 22:13:10  -109.461245c -6.82  -4.23c
iter:  19 22:14:11  -109.461248c -6.87  -4.31c
iter:  20 22:14:53  -109.461285c -7.07  -4.35c
iter:  21 22:15:33  -109.461272c -7.43c -4.49c

Converged after 21 iterations.

Dipole moment: (0.306992, -0.470492, 0.133955) |e|*Ang

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

Kinetic:       -191.989728
Potential:      +29.747847
External:        +0.000000
XC:             +56.488844
Entropy (-ST):   -2.086422
Local:           -2.665025
--------------------------
Free energy:   -110.504483
Extrapolated:  -109.461272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53769    1.38201
  0   283     -0.50980    1.25704
  0   284     -0.50040    1.21265
  0   285     -0.46479    1.03786

  1   282     -0.52477    1.32550
  1   283     -0.50211    1.22081
  1   284     -0.46962    1.06198
  1   285     -0.44176    0.92291


Fermi level: -0.45721

No gap

Forces in eV/Ang:
  0 Au    0.03334    0.00301   -0.00615
  1 Pd    0.04064   -0.00242    0.03564
  2 Pd   -0.04512    0.00962   -0.02884
  3 Pd   -0.02771    0.02165    0.00648
  4 Pd   -0.00162   -0.00109    0.00028
  5 Pd    0.00626   -0.03493   -0.00799
  6 Pd    0.00452   -0.01566    0.02511
  7 Pd    0.01434   -0.00166    0.03631
  8 Pd   -0.02128    0.05502    0.03361
  9 Pd   -0.02069    0.00261    0.01147
 10 Pd    0.01045    0.03331   -0.04923
 11 Pd    0.00326   -0.01656   -0.07223
 12 Au    0.03927   -0.03668    0.06241
 13 Au    0.02092   -0.01972    0.01314
 14 Au    0.04143   -0.04444   -0.01715
 15 Pd   -0.00364    0.01691   -0.00813
 16 Pd   -0.00031   -0.00534   -0.03987
 17 Pd   -0.01198   -0.00780   -0.03983
 18 Au   -0.02886    0.03903    0.05596
 19 Pd   -0.01783   -0.01137    0.00632
 20 Pd   -0.00568   -0.00232    0.01848
 21 Pd   -0.06042   -0.00803   -0.03069
 22 Pd    0.04234   -0.00755   -0.01356
 23 Pd    0.00757    0.01118   -0.00356
 24 Au    0.01175    0.00098    0.02602
 25 Pd   -0.00996    0.01933    0.01732
 26 Au   -0.00605    0.01593   -0.03046
 27 Pd    0.03662    0.00933    0.00423
 28 Pd   -0.05146   -0.00119    0.03842
 29 Pd   -0.03170    0.02490   -0.01488
 30 Pd    0.03366   -0.02102   -0.02074
 31 Pd   -0.02076   -0.02067    0.05584
 32 Pd    0.01295   -0.00378    0.08282
 33 Pd    0.03933   -0.01634   -0.06558
 34 Pd    0.04030   -0.01802   -0.02984
 35 Au   -0.03247    0.01888    0.01795
 36 Pd   -0.02732    0.00159   -0.05827
 37 Pd   -0.00169    0.01125    0.01823

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.317782    0.033175   10.103988    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108989    2.193384   10.165802    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595446    4.036749   10.909362    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794411    1.849010   10.917259    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255514    3.644290   11.654936    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462771    1.491230   11.641130    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961725    3.326692   12.529491    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143980    1.116270   12.549867    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697430    2.934230   13.341827    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895308    0.720668   13.335653    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.354474    2.580747   14.149092    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583206    0.366683   14.130649    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.069314    2.209578   14.999138    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265817   -0.025860   14.987538    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.809516    1.833171   15.817395    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606172    4.039099   15.790395    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515903    1.460491   16.611219    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293198    3.657385   16.589276    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.209798    1.121715   17.680778    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990700    3.308734   17.550147    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.941307    0.707533   18.283206    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693761    2.909357   18.271291    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592286    0.374518   19.015669    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.291300    2.612696   19.016354    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.878897    4.361227   10.001524    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678808    6.588344   10.089257    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.392978    6.211013   10.759145    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.023729    5.827570   11.643286    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769677    5.489116   12.526788    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496385    5.133322   13.343506    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.153826    4.766805   14.139347    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.670348    6.570025   15.002483    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875187    4.405189   14.993372    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.416551    6.205637   15.782607    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.114834    5.870591   16.671097    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.772302    5.479337   17.590540    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480247    5.137059   18.230439    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.069041    4.751573   18.942741    ( 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 22:16:42  -109.577108  -2.71
iter:   2 22:17:14  -111.153160  -2.88  -2.69
iter:   3 22:17:54  -109.497422  -3.23  -2.09
iter:   4 22:18:26  -109.482875  -4.09  -3.04
iter:   5 22:19:01  -109.477796c -4.76  -3.20
iter:   6 22:19:30  -109.476905c -4.91  -3.38
iter:   7 22:20:04  -109.475933c -5.05  -3.47
iter:   8 22:20:40  -109.475928c -5.38  -3.65
iter:   9 22:21:11  -109.475915c -5.63  -3.76
iter:  10 22:21:47  -109.475760c -5.84  -3.85
iter:  11 22:22:22  -109.475626c -6.02  -3.91
iter:  12 22:22:48  -109.475523c -6.41  -4.13c
iter:  13 22:23:14  -109.475453c -6.56  -4.22c
iter:  14 22:23:50  -109.475428c -6.63  -4.37c
iter:  15 22:24:23  -109.475395c -6.96  -4.47c
iter:  16 22:25:03  -109.475411c -7.38  -4.54c
iter:  17 22:25:30  -109.475427c -7.48c -4.57c

Converged after 17 iterations.

Dipole moment: (0.743478, -0.551132, 0.142420) |e|*Ang

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

Kinetic:       -192.127382
Potential:      +29.823656
External:        +0.000000
XC:             +56.532228
Entropy (-ST):   -2.081204
Local:           -2.663326
--------------------------
Free energy:   -110.516029
Extrapolated:  -109.475427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54304    1.38925
  0   283     -0.51378    1.25864
  0   284     -0.50350    1.21004
  0   285     -0.46813    1.03636

  1   282     -0.52991    1.33219
  1   283     -0.50537    1.21896
  1   284     -0.46995    1.04545
  1   285     -0.44469    0.91935


Fermi level: -0.46085

No gap

Forces in eV/Ang:
  0 Au    0.01873    0.00423   -0.01115
  1 Pd    0.00677    0.00201   -0.00008
  2 Pd   -0.01361   -0.00115   -0.01161
  3 Pd    0.00590    0.00097    0.01140
  4 Pd   -0.00349    0.01071   -0.00364
  5 Pd    0.00041   -0.00345   -0.00054
  6 Pd   -0.00414   -0.01900    0.05362
  7 Pd    0.01652    0.00727    0.01617
  8 Pd   -0.00298    0.02557    0.00638
  9 Pd   -0.01479   -0.00002    0.01434
 10 Pd    0.00921    0.01099   -0.03052
 11 Pd    0.02687   -0.00190   -0.04736
 12 Au    0.03429   -0.01229    0.01352
 13 Au   -0.01259   -0.00667   -0.00934
 14 Au    0.03468   -0.04692   -0.01101
 15 Pd    0.00167   -0.00154   -0.00383
 16 Pd   -0.01569    0.00705   -0.02335
 17 Pd   -0.01610    0.02151    0.00545
 18 Au   -0.03464    0.02258    0.01803
 19 Pd   -0.02157   -0.00466   -0.00232
 20 Pd   -0.00511    0.00337    0.00232
 21 Pd   -0.02658   -0.00533   -0.02787
 22 Pd    0.02736   -0.00968   -0.02486
 23 Pd    0.00258    0.01469    0.00077
 24 Au   -0.00255    0.01399    0.03348
 25 Pd    0.00088    0.01366    0.01540
 26 Au   -0.00881    0.00143   -0.00283
 27 Pd    0.02613    0.00738    0.01463
 28 Pd   -0.02379    0.00191    0.03986
 29 Pd   -0.02895    0.01391   -0.02281
 30 Pd    0.04155   -0.02628   -0.01913
 31 Pd    0.00905   -0.01260    0.03980
 32 Pd   -0.00263   -0.03209    0.04363
 33 Pd    0.02189   -0.00032   -0.03041
 34 Pd   -0.01860   -0.02096   -0.00943
 35 Au   -0.03161    0.01928    0.00931
 36 Pd   -0.00648   -0.00747   -0.04591
 37 Pd    0.02396    0.00757    0.01731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.324787    0.035600   10.104240    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.114011    2.193205   10.172703    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591646    4.038165   10.907211    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794817    1.850888   10.921105    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252755    3.645342   11.650632    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461530    1.489988   11.636462    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961289    3.325971   12.539396    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144109    1.117388   12.557297    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695628    2.939961   13.344474    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892761    0.720061   13.338341    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.355688    2.583000   14.141563    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586778    0.365671   14.116437    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075231    2.203912   15.009061    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265977   -0.026373   14.989617    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.815506    1.824621   15.815680    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605670    4.040033   15.790157    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517274    1.460288   16.603539    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292215    3.657518   16.584084    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.206968    1.126898   17.698200    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988461    3.306812   17.555779    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.942561    0.706033   18.285031    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686655    2.907421   18.266153    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.598506    0.373583   19.007588    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.285200    2.619074   19.013653    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880298    4.362696   10.003634    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679028    6.589809   10.093726    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.392260    6.210777   10.749514    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.026362    5.827088   11.640669    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762989    5.489123   12.532846    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492295    5.137992   13.336849    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.160518    4.762098   14.133682    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668893    6.568409   15.014593    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.875833    4.400269   15.006594    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.423813    6.204466   15.773294    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118761    5.868115   16.669619    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766722    5.482444   17.601285    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476222    5.136989   18.218892    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.065630    4.752575   18.938834    ( 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 22:26:11  -109.537794  -2.83
iter:   2 22:26:39  -110.413089  -3.16  -2.84
iter:   3 22:27:07  -109.493049  -3.46  -2.20
iter:   4 22:27:38  -109.485509  -4.54  -3.16
iter:   5 22:28:10  -109.485300c -4.92  -3.39
iter:   6 22:29:05  -109.484279c -5.24  -3.46
iter:   7 22:29:51  -109.484017c -5.25  -3.58
iter:   8 22:30:26  -109.483974c -5.52  -3.76
iter:   9 22:30:58  -109.483865c -5.85  -3.88
iter:  10 22:31:38  -109.483840c -5.81  -3.94
iter:  11 22:32:11  -109.483670c -6.35  -4.05c
iter:  12 22:32:51  -109.483603c -6.60  -4.22c
iter:  13 22:33:24  -109.483586c -6.66  -4.35c
iter:  14 22:34:04  -109.483558c -6.91  -4.52c
iter:  15 22:34:32  -109.483578c -7.18  -4.58c
iter:  16 22:35:07  -109.483592c -7.44c -4.67c

Converged after 16 iterations.

Dipole moment: (1.075155, -0.647442, 0.154005) |e|*Ang

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

Kinetic:       -192.001769
Potential:      +29.705674
External:        +0.000000
XC:             +56.517528
Entropy (-ST):   -2.078016
Local:           -2.666017
--------------------------
Free energy:   -110.522600
Extrapolated:  -109.483592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54611    1.39555
  0   283     -0.51514    1.25754
  0   284     -0.50514    1.21032
  0   285     -0.46922    1.03387

  1   282     -0.53325    1.33995
  1   283     -0.50656    1.21708
  1   284     -0.46847    1.03015
  1   285     -0.44596    0.91780


Fermi level: -0.46244

No gap

Forces in eV/Ang:
  0 Au    0.00257    0.00611   -0.00504
  1 Pd   -0.00220    0.01438   -0.00025
  2 Pd   -0.00350   -0.00145   -0.00091
  3 Pd    0.00190    0.00355    0.01225
  4 Pd    0.00714    0.00791   -0.00569
  5 Pd    0.01245    0.00849   -0.00470
  6 Pd    0.00186   -0.01918    0.01245
  7 Pd    0.00855    0.01001   -0.01449
  8 Pd    0.00923    0.00087   -0.00169
  9 Pd    0.00266   -0.00727    0.00970
 10 Pd    0.00865    0.01790   -0.00483
 11 Pd    0.01707   -0.00321   -0.01842
 12 Au   -0.00805   -0.00333    0.00748
 13 Au   -0.00799   -0.01219    0.00272
 14 Au    0.02014   -0.02586   -0.01329
 15 Pd    0.00443   -0.00570   -0.02091
 16 Pd    0.00154    0.01370   -0.00833
 17 Pd   -0.00568    0.01193    0.00262
 18 Au   -0.03506    0.00082   -0.00916
 19 Pd   -0.01246   -0.00414   -0.00460
 20 Pd   -0.00673    0.00315   -0.00006
 21 Pd    0.00056    0.00012   -0.01734
 22 Pd    0.00827   -0.00397   -0.02412
 23 Pd   -0.00956    0.01253   -0.00353
 24 Au   -0.01246    0.00631    0.03859
 25 Pd   -0.00085    0.00875    0.01597
 26 Au    0.00283   -0.00509    0.01287
 27 Pd    0.01008    0.00249    0.00149
 28 Pd   -0.00054    0.00116    0.03729
 29 Pd    0.00030    0.00241    0.00205
 30 Pd    0.00200   -0.01085   -0.00370
 31 Pd    0.00172   -0.02295    0.01376
 32 Pd    0.00322   -0.00827    0.01438
 33 Pd    0.01113   -0.01019   -0.02935
 34 Pd   -0.02800   -0.00537   -0.01018
 35 Au   -0.02476    0.01088    0.00535
 36 Pd    0.00928   -0.00095   -0.02366
 37 Pd    0.01680    0.00619    0.01533

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.098    24.097   0.5% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     69.874    69.874   1.3% ||
Hamiltonian:                                16.857     0.055   0.0% |
 Atomic:                                     7.715     6.893   0.1% |
  XC Correction:                             0.822     0.822   0.0% |
 Calculate atomic Hamiltonians:              5.019     5.019   0.1% |
 Communicate:                                0.326     0.326   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 3.705     3.705   0.1% |
LCAO initialization:                        64.664     0.341   0.0% |
 LCAO eigensolver:                           4.799     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.042     0.042   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.416     0.416   0.0% |
  Potential matrix:                          4.229     4.229   0.1% |
  Sum over cells:                            0.063     0.063   0.0% |
 LCAO to grid:                              58.498    58.498   1.1% |
 Set positions (LCAO WFS):                   1.026     0.204   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.557     0.557   0.0% |
  ST tci:                                    0.204     0.204   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.625     0.625   0.0% |
Redistribute:                                0.061     0.061   0.0% |
SCF-cycle:                                5118.840   355.384   6.7% |--|
 Davidson:                                4068.981   771.749  14.5% |-----|
  Apply H:                                 410.470   401.883   7.5% |--|
   HMM T:                                    8.587     8.587   0.2% |
  Subspace diag:                           714.416     0.037   0.0% |
   calc_h_matrix:                          527.027   119.844   2.3% ||
    Apply H:                               407.184   398.305   7.5% |--|
     HMM T:                                  8.879     8.879   0.2% |
   diagonalize:                             16.533    16.533   0.3% |
   rotate_psi:                             170.818   170.818   3.2% ||
  calc. matrices:                         1515.285   710.130  13.3% |----|
   Apply H:                                805.155   787.849  14.8% |-----|
    HMM T:                                  17.305    17.305   0.3% |
  diagonalize:                             312.649   312.649   5.9% |-|
  rotate_psi:                              344.411   344.411   6.5% |--|
 Density:                                  403.766     0.007   0.0% |
  Atomic density matrices:                   1.186     1.186   0.0% |
  Mix:                                     155.918   155.918   2.9% ||
  Multipole moments:                         0.116     0.116   0.0% |
  Pseudo density:                          246.540   246.533   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              275.833     1.286   0.0% |
  Atomic:                                   58.254    37.089   0.7% |
   XC Correction:                           21.164    21.164   0.4% |
  Calculate atomic Hamiltonians:           117.989   117.989   2.2% ||
  Communicate:                               3.188     3.188   0.1% |
  Poisson:                                   0.783     0.783   0.0% |
  XC 3D grid:                               94.334    94.334   1.8% ||
 Orthonormalize:                            14.877     0.003   0.0% |
  calc_s_matrix:                             2.480     2.480   0.0% |
  inverse-cholesky:                          0.367     0.367   0.0% |
  projections:                               8.291     8.291   0.2% |
  rotate_psi_s:                              3.737     3.737   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.330    29.330   0.6% |
-------------------------------------------------------------------
Total:                                              5324.349 100.0%

Memory usage: 895.34 MiB
Date: Fri Mar 24 22:35:19 2023
