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

User:   lacmarco@node431.cluster
Date:   Mon Mar 27 06:26:31 2023
Arch:   x86_64
Pid:    38324
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: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.15 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:28:46  -145.292499
iter:   2 06:29:41  -138.639483  -1.29  -1.20
iter:   3 06:30:36  -146.287649  -1.52  -1.25
iter:   4 06:31:30  -131.913800  -1.44  -1.22
iter:   5 06:32:26  -123.792287  -0.66  -1.31
iter:   6 06:33:22  -118.455787  -1.46  -1.63
iter:   7 06:34:17  -114.625623  -2.05  -1.79
iter:   8 06:35:13  -112.863098  -2.03  -1.84
iter:   9 06:36:09  -112.929399  -2.20  -1.95
iter:  10 06:37:05  -112.692152c -2.61  -2.05
iter:  11 06:38:01  -112.394767  -3.12  -2.11
iter:  12 06:38:57  -112.281711  -3.17  -2.17
iter:  13 06:39:54  -112.157570c -3.07  -2.27
iter:  14 06:40:50  -111.948835  -3.01  -2.33
iter:  15 06:41:46  -111.911121c -3.45  -2.58
iter:  16 06:42:42  -111.916001c -3.86  -2.75
iter:  17 06:43:38  -111.897050c -4.32  -2.79
iter:  18 06:44:33  -111.895407c -4.22  -2.92
iter:  19 06:45:29  -111.892347c -4.25  -2.98
iter:  20 06:46:25  -111.890923c -4.76  -3.10
iter:  21 06:47:21  -111.892387c -5.31  -3.21
iter:  22 06:48:17  -111.889450c -4.96  -3.24
iter:  23 06:49:13  -111.889912c -5.63  -3.39
iter:  24 06:50:08  -111.889266c -5.27  -3.49
iter:  25 06:51:04  -111.888907c -5.53  -3.47
iter:  26 06:52:00  -111.888643c -5.94  -3.80
iter:  27 06:52:55  -111.888568c -6.41  -3.99
iter:  28 06:53:51  -111.888543c -6.40  -4.07c
iter:  29 06:54:47  -111.888413c -6.55  -4.13c
iter:  30 06:55:44  -111.888577c -7.28  -4.17c
iter:  31 06:56:40  -111.888386c -7.29  -4.21c
iter:  32 06:57:35  -111.888576c -6.84  -4.19c
iter:  33 06:58:31  -111.888614c -7.11  -4.35c
iter:  34 06:59:27  -111.888633c -7.57c -4.53c

Converged after 34 iterations.

Dipole moment: (1.263454, 1.989923, -0.173136) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -186.091773
Potential:      +21.450501
External:        +0.000000
XC:             +56.635587
Entropy (-ST):   -2.179850
Local:           -2.793023
--------------------------
Free energy:   -112.978558
Extrapolated:  -111.888633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41404    1.46094
  0   291     -0.39216    1.37056
  0   292     -0.35740    1.21201
  0   293     -0.31363    0.99646

  1   290     -0.36503    1.24813
  1   291     -0.35823    1.21600
  1   292     -0.32930    1.07466
  1   293     -0.31232    0.98988


Fermi level: -0.31434

No gap

Forces in eV/Ang:
  0 Au    0.09052   -0.00372    0.13225
  1 Pd    0.24846    0.00506    0.31798
  2 Pd   -0.16310    0.08146    0.06153
  3 Pd   -0.01076    0.10273    0.14044
  4 Au   -0.10890   -0.05128   -0.76703
  5 Pd   -0.25045   -0.05195   -0.17462
  6 Pd    0.21808   -0.06642   -0.11532
  7 Pd    0.03409   -0.03954    0.13195
  8 Pd    0.01438   -0.06396    0.03238
  9 Pd    0.06094    0.05953   -0.12880
 10 Pd   -0.17304   -0.25191    0.25818
 11 Pd    0.01288    0.25064   -0.20971
 12 Pd   -0.01850   -0.10012   -0.03225
 13 Pd    0.02413    0.26906   -0.24062
 14 Pd    0.00697    0.30489   -0.09051
 15 Pd   -0.01989   -0.38109   -0.11848
 16 Pd    0.00660    0.22404   -0.27255
 17 Pd    0.04566   -0.31123    0.08843
 18 Pd    0.16447    0.35394    0.18725
 19 Pd    0.06311   -0.26311    0.25482
 20 Pd    0.10206    0.22893    0.17470
 21 Pd   -0.12191   -0.12896   -0.07277
 22 Pd   -0.09290    0.04258    0.09558
 23 Au    0.07286    0.10752    0.27349
 24 Pd    0.02587   -0.12338    0.28112
 25 Pd    0.15629   -0.03985    0.16468
 26 Pd   -0.14180    0.18669    0.00375
 27 Pd   -0.02740    0.02345   -0.26848
 28 Pd   -0.04740   -0.08808   -0.09438
 29 Pd   -0.19550   -0.06588   -0.20153
 30 Au    0.19472   -0.09412   -0.11479
 31 Au   -0.11607    0.16131   -0.32625
 32 Pd    0.09339   -0.33685   -0.30285
 33 Au   -0.14258    0.13690    0.13600
 34 Au    0.12885    0.03918    0.38047
 35 Au    0.16639   -0.10061    0.88275
 36 Pd    0.02095   -0.03266    0.09380
 37 Pd   -0.12412    0.01960   -0.27956
 38 Pd   -0.19850   -0.00769   -0.31838

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288699   -0.000372   10.082239    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099326    2.198718   10.100812    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571089    4.038200   10.894392    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791491    1.842116   10.902283    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268758    3.658558   11.630761    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459770    1.460280   11.690002    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.993704    3.290675   12.515157    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180473    1.095152   12.539884    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691421    2.924553   13.349152    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901245    0.738690   13.333034    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364927    2.539389   14.190957    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588688    0.391433   14.144168    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072630    2.188200   14.981139    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282061    0.026906   14.960303    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793264    1.862332   15.794538    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585410    3.991945   15.791741    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485475    1.487878   16.595559    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284214    3.632563   16.631658    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193510    1.134500   17.460765    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978206    3.271006   17.467521    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905357    0.755630   18.278734    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677792    2.918052   18.253987    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578109    0.370626   19.090048    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389517    2.575332   19.107839    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871898    4.384085   10.097126    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679773    6.590649   10.085482    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368052    6.246934   10.888614    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.071740    5.864242   11.680616    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761988    5.486721   12.517251    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.465265    5.122572   13.325761    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.196536    4.753379   14.153661    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.652537    6.610765   14.951740    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.878651    4.362738   14.954079    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.367973    6.241956   15.817190    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.087364    5.865815   16.660861    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.783367    5.485468   17.530314    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486911    5.125894   18.270644    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.164652    4.764751   19.052533    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.952046    6.960234   19.048652    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:00:51  -121.201871  -1.43
iter:   2 07:01:48  -169.492970  -0.99  -1.74
iter:   3 07:02:47  -117.926540  -1.62  -1.33
iter:   4 07:03:44  -113.033679  -2.11  -1.92
iter:   5 07:04:42  -112.435011  -2.76  -2.29
iter:   6 07:05:39  -112.334948  -2.82  -2.46
iter:   7 07:06:36  -112.268114c -3.41  -2.49
iter:   8 07:07:33  -112.175037c -3.91  -2.56
iter:   9 07:08:31  -112.166684c -3.63  -2.80
iter:  10 07:09:25  -112.158049c -4.24  -2.89
iter:  11 07:10:20  -112.152817c -4.64  -2.97
iter:  12 07:11:17  -112.148608c -4.55  -3.08
iter:  13 07:12:11  -112.173394c -4.71  -3.20
iter:  14 07:13:05  -112.147944c -4.52  -2.97
iter:  15 07:14:00  -112.147372c -5.23  -3.33
iter:  16 07:14:54  -112.147054c -5.34  -3.47
iter:  17 07:15:49  -112.146900c -5.31  -3.68
iter:  18 07:16:44  -112.147140c -5.73  -3.80
iter:  19 07:17:40  -112.146639c -6.13  -3.86
iter:  20 07:18:35  -112.147176c -6.37  -3.95
iter:  21 07:19:30  -112.146676c -6.57  -3.87
iter:  22 07:20:24  -112.146630c -6.40  -4.05c
iter:  23 07:21:19  -112.146592c -6.70  -4.16c
iter:  24 07:22:13  -112.146631c -6.80  -4.24c
iter:  25 07:23:09  -112.146661c -6.86  -4.33c
iter:  26 07:24:03  -112.146862c -7.09  -4.48c
iter:  27 07:24:58  -112.146643c -7.30  -4.42c
iter:  28 07:25:52  -112.146711c -7.26  -4.52c
iter:  29 07:26:46  -112.146690c -7.79c -4.87c

Converged after 29 iterations.

Dipole moment: (1.621483, 1.846306, -0.168713) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -189.696800
Potential:      +24.257914
External:        +0.000000
XC:             +57.183781
Entropy (-ST):   -2.179138
Local:           -2.802016
--------------------------
Free energy:   -113.236259
Extrapolated:  -112.146690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41950    1.45037
  0   291     -0.39932    1.36640
  0   292     -0.36325    1.20113
  0   293     -0.32072    0.99125

  1   290     -0.37254    1.24524
  1   291     -0.36084    1.18951
  1   292     -0.33401    1.05762
  1   293     -0.31782    0.97673


Fermi level: -0.32247

No gap

Forces in eV/Ang:
  0 Au    0.13442    0.01960    0.07806
  1 Pd    0.18812   -0.07139    0.16187
  2 Pd   -0.07807    0.02257   -0.02161
  3 Pd    0.05004    0.03232    0.01578
  4 Au   -0.09052   -0.02897   -0.31039
  5 Pd   -0.07032    0.03328   -0.14770
  6 Pd   -0.05457   -0.01369   -0.00228
  7 Pd   -0.05240    0.08327    0.03437
  8 Pd    0.06057   -0.01377   -0.06217
  9 Pd    0.02281    0.03437   -0.02561
 10 Pd    0.06244    0.09846   -0.17388
 11 Pd   -0.04929   -0.09278   -0.03329
 12 Pd   -0.00021    0.04810   -0.04399
 13 Pd   -0.05736   -0.05429    0.03539
 14 Pd   -0.06252   -0.01508   -0.03255
 15 Pd   -0.03849    0.14057   -0.01656
 16 Pd    0.02389   -0.09844    0.06894
 17 Pd    0.05219    0.02278   -0.05511
 18 Pd    0.12872   -0.01430    0.12695
 19 Pd    0.06299   -0.01835    0.12182
 20 Pd   -0.00495    0.02411    0.08197
 21 Pd    0.04138   -0.10727    0.02571
 22 Pd   -0.06886    0.10968    0.03314
 23 Au   -0.05856    0.03888    0.17969
 24 Pd    0.02242   -0.03207    0.07777
 25 Pd    0.05859   -0.03466    0.06636
 26 Pd   -0.05539    0.06365   -0.02554
 27 Pd   -0.11793   -0.05245   -0.11136
 28 Pd   -0.07590   -0.00805   -0.02388
 29 Pd    0.10124   -0.06873   -0.02052
 30 Au   -0.07443    0.02497   -0.08463
 31 Au   -0.08838   -0.09578    0.16108
 32 Pd    0.03059    0.07342    0.07390
 33 Au   -0.01165   -0.04268   -0.08223
 34 Au    0.15155   -0.02643   -0.22576
 35 Au    0.14892    0.00622    0.27115
 36 Pd    0.00754   -0.04806    0.02058
 37 Pd   -0.10651   -0.02234   -0.09125
 38 Pd   -0.13069    0.08327   -0.04378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.306266    0.001804   10.094260    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126692    2.190601   10.126740    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558361    4.042664   10.893307    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797015    1.848190   10.907310    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.255832    3.654046   11.577452    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445941    1.462930   11.668983    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.992392    3.287580   12.512261    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175209    1.103850   12.546861    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698734    2.921504   13.342723    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905267    0.744013   13.327139    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368174    2.544989   14.176804    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583299    0.386459   14.135539    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072183    2.191459   14.975330    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275998    0.026791   14.958888    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786214    1.867556   15.788717    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580518    3.999451   15.787126    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488381    1.481644   16.597283    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291275    3.628081   16.627323    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212110    1.140934   17.479680    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986911    3.262881   17.487387    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907117    0.763639   18.292177    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679779    2.902738   18.255289    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568047    0.384246   19.096052    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.384429    2.582272   19.134805    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875074    4.377569   10.112514    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690099    6.585742   10.096895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.358426    6.258538   10.885754    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.057516    5.858729   11.661643    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752154    5.483781   12.512342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472474    5.113142   13.318792    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.192401    4.754109   14.141281    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.639695    6.603405   14.962863    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884311    4.363510   14.955683    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.363373    6.240161   15.810814    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.107782    5.863662   16.643519    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.804339    5.483888   17.581742    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488259    5.119606   18.275159    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149535    4.762623   19.035626    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.932443    6.969659   19.036332    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:28:07  -115.914027  -2.02
iter:   2 07:29:01  -145.331802  -1.34  -1.93
iter:   3 07:29:56  -115.427444  -1.93  -1.48
iter:   4 07:30:50  -112.578798  -2.44  -2.08
iter:   5 07:31:47  -112.300699  -3.15  -2.55
iter:   6 07:32:45  -112.311613c -3.63  -2.78
iter:   7 07:33:42  -112.244934c -4.11  -2.75
iter:   8 07:34:40  -112.242114c -4.51  -3.03
iter:   9 07:35:37  -112.237024c -4.40  -3.07
iter:  10 07:36:35  -112.234249c -4.79  -3.25
iter:  11 07:37:36  -112.233466c -5.32  -3.37
iter:  12 07:38:35  -112.235137c -4.96  -3.45
iter:  13 07:39:35  -112.232436c -5.38  -3.29
iter:  14 07:40:34  -112.231912c -5.67  -3.70
iter:  15 07:41:35  -112.231824c -5.83  -3.68
iter:  16 07:42:34  -112.231726c -6.06  -3.86
iter:  17 07:43:34  -112.231774c -6.10  -4.03c
iter:  18 07:44:32  -112.231682c -6.48  -4.14c
iter:  19 07:45:33  -112.231421c -6.63  -4.30c
iter:  20 07:46:32  -112.231595c -6.90  -4.12c
iter:  21 07:47:33  -112.231514c -7.14  -4.45c
iter:  22 07:48:33  -112.231544c -7.35  -4.57c
iter:  23 07:49:34  -112.231591c -7.51c -4.68c

Converged after 23 iterations.

Dipole moment: (1.522054, 1.776099, -0.166752) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.582074
Potential:      +25.716454
External:        +0.000000
XC:             +57.519413
Entropy (-ST):   -2.172485
Local:           -2.799142
--------------------------
Free energy:   -113.317833
Extrapolated:  -112.231591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42438    1.43927
  0   291     -0.40567    1.36077
  0   292     -0.37084    1.20084
  0   293     -0.33070    1.00294

  1   290     -0.38071    1.24770
  1   291     -0.36334    1.16458
  1   292     -0.34077    1.05321
  1   293     -0.32282    0.96350


Fermi level: -0.33012

No gap

Forces in eV/Ang:
  0 Au    0.12528    0.02067    0.04298
  1 Pd    0.12023   -0.09184    0.03375
  2 Pd   -0.01640    0.01960   -0.04338
  3 Pd    0.05663   -0.00679   -0.03287
  4 Au   -0.04845    0.00042   -0.17087
  5 Pd    0.01964    0.00742   -0.09227
  6 Pd   -0.08690    0.05070    0.10389
  7 Pd   -0.07620    0.03382    0.03139
  8 Pd    0.02619    0.02272   -0.00054
  9 Pd   -0.05066   -0.02785    0.08978
 10 Pd    0.02404    0.05447   -0.12272
 11 Pd    0.00379   -0.03596   -0.00381
 12 Pd    0.00904    0.01409    0.01943
 13 Pd   -0.03734   -0.01852    0.00357
 14 Pd   -0.02484   -0.07986   -0.00664
 15 Pd    0.00446    0.05266    0.02905
 16 Pd    0.03910   -0.02765    0.05075
 17 Pd    0.00369    0.01190   -0.04236
 18 Pd    0.02421   -0.02490    0.07924
 19 Pd    0.04662    0.08666    0.04435
 20 Pd    0.01377   -0.05731    0.03993
 21 Pd    0.07457   -0.04098    0.00411
 22 Pd   -0.01278   -0.01091   -0.04807
 23 Au   -0.04684    0.02534    0.05075
 24 Pd    0.00199    0.01308   -0.02430
 25 Pd    0.00613   -0.01724    0.02771
 26 Pd   -0.00870   -0.00828   -0.03929
 27 Pd   -0.10286   -0.03453   -0.03750
 28 Pd   -0.03745    0.05663    0.07207
 29 Pd    0.02736   -0.00104   -0.02034
 30 Au   -0.04539   -0.01175   -0.11719
 31 Au   -0.02369   -0.03061    0.09126
 32 Pd   -0.01496    0.05085    0.08116
 33 Au    0.02212   -0.01301   -0.00855
 34 Au    0.08147   -0.03680   -0.11319
 35 Au    0.00806    0.01662    0.14115
 36 Pd    0.05159   -0.02831   -0.01443
 37 Pd   -0.04406    0.02833   -0.08997
 38 Pd   -0.11576    0.03906   -0.00810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.337297    0.006287   10.109249    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.163809    2.171145   10.149333    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.547178    4.049431   10.886330    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809101    1.851406   10.906176    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.239906    3.651286   11.511276    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.439060    1.464459   11.640771    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980444    3.293955   12.527169    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160221    1.112808   12.557652    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706706    2.923050   13.340433    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899200    0.742469   13.338056    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370748    2.552516   14.153780    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581872    0.382416   14.127503    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073249    2.193573   14.975670    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.267287    0.028206   14.954700    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778964    1.861164   15.783475    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578849    4.005223   15.788153    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496581    1.478048   16.602136    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295750    3.622798   16.619600    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227204    1.145529   17.504932    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999905    3.269948   17.508128    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912066    0.761057   18.307985    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691541    2.886741   18.255296    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559868    0.388932   19.091895    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375328    2.591562   19.160040    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877238    4.374901   10.119786    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698336    6.579923   10.109520    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.350292    6.265335   10.877722    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032942    5.850734   11.642247    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740554    5.490880   12.521186    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476938    5.107758   13.308721    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.186091    4.750723   14.113467    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.628010    6.597710   14.977896    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885759    4.366847   14.965272    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.362774    6.239507   15.808958    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.133047    5.856987   16.622927    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.817663    5.484356   17.643935    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.498224    5.111385   18.276214    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.133170    4.767006   19.007748    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.900314    6.980404   19.024062    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:51:04  -113.797020  -1.99
iter:   2 07:52:04  -123.620234  -1.82  -2.12
iter:   3 07:53:06  -113.361845  -2.25  -1.74
iter:   4 07:54:06  -112.387535  -2.88  -2.24
iter:   5 07:55:07  -112.314578  -3.44  -2.72
iter:   6 07:56:00  -112.305813c -4.09  -2.88
iter:   7 07:57:00  -112.294355c -4.59  -2.99
iter:   8 07:58:01  -112.290235c -4.27  -3.12
iter:   9 07:58:59  -112.288644c -4.80  -3.31
iter:  10 07:59:59  -112.290322c -5.13  -3.43
iter:  11 08:01:00  -112.287585c -5.23  -3.41
iter:  12 08:02:00  -112.287434c -5.44  -3.64
iter:  13 08:03:00  -112.287598c -5.74  -3.77
iter:  14 08:04:00  -112.287418c -6.06  -3.88
iter:  15 08:05:00  -112.287681c -6.25  -3.88
iter:  16 08:05:59  -112.287480c -6.23  -4.00c
iter:  17 08:06:59  -112.287320c -6.44  -4.15c
iter:  18 08:08:00  -112.287345c -6.70  -4.17c
iter:  19 08:09:00  -112.287315c -7.20  -4.31c
iter:  20 08:10:00  -112.287250c -6.99  -4.38c
iter:  21 08:10:59  -112.287455c -7.24  -4.48c
iter:  22 08:11:59  -112.287329c -7.24  -4.41c
iter:  23 08:12:58  -112.287322c -7.65c -4.73c

Converged after 23 iterations.

Dipole moment: (1.404011, 1.180051, -0.101637) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.270574
Potential:      +27.024300
External:        +0.000000
XC:             +57.827244
Entropy (-ST):   -2.159521
Local:           -2.788532
--------------------------
Free energy:   -113.367083
Extrapolated:  -112.287322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43460    1.43512
  0   291     -0.41241    1.34104
  0   292     -0.38241    1.20242
  0   293     -0.34645    1.02544

  1   290     -0.39369    1.25584
  1   291     -0.36678    1.12640
  1   292     -0.35217    1.05402
  1   293     -0.33104    0.94844


Fermi level: -0.34136

No gap

Forces in eV/Ang:
  0 Au    0.05857    0.00424   -0.01501
  1 Pd    0.04140   -0.03799   -0.02898
  2 Pd   -0.00266    0.00655   -0.03029
  3 Pd    0.01524   -0.01175    0.02553
  4 Au    0.02073   -0.02498   -0.06146
  5 Pd    0.05776   -0.01035   -0.02505
  6 Pd    0.00593    0.01139    0.02459
  7 Pd   -0.03445    0.01407   -0.00370
  8 Pd   -0.04911    0.02073    0.01511
  9 Pd   -0.04236   -0.00559    0.03890
 10 Pd   -0.02200    0.02006   -0.02598
 11 Pd    0.01444    0.03267    0.00383
 12 Pd   -0.02169   -0.00396    0.09495
 13 Pd   -0.01757    0.01622    0.01159
 14 Pd    0.03265   -0.04855    0.04216
 15 Pd    0.00620   -0.01393    0.03266
 16 Pd    0.04176    0.00631   -0.01000
 17 Pd    0.00013    0.00050   -0.06571
 18 Pd   -0.02461    0.00052    0.01855
 19 Pd    0.03168    0.04846   -0.01427
 20 Pd   -0.00568   -0.05531   -0.00541
 21 Pd    0.03203    0.03058   -0.01928
 22 Pd    0.02695   -0.07012   -0.06922
 23 Au   -0.00577    0.01048   -0.03464
 24 Pd   -0.02089    0.01215   -0.01711
 25 Pd   -0.00384    0.00412    0.02575
 26 Pd    0.00840   -0.01899   -0.03303
 27 Pd   -0.01853   -0.00301   -0.01956
 28 Pd   -0.02627    0.02636    0.05936
 29 Pd   -0.02521    0.04522    0.00243
 30 Au   -0.05826    0.00268   -0.00588
 31 Au    0.00949   -0.00702    0.09906
 32 Pd   -0.00685   -0.00995    0.06585
 33 Au    0.06697   -0.02731   -0.02992
 34 Au   -0.02137   -0.01494   -0.05653
 35 Au   -0.04622    0.02198    0.02139
 36 Pd    0.00793    0.00077   -0.02996
 37 Pd    0.03489    0.03438   -0.02183
 38 Pd   -0.06191   -0.00372    0.05177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.352853    0.007925   10.111956    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.179920    2.161733   10.153877    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.542797    4.052237   10.881212    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813949    1.851518   10.910104    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.237667    3.646944   11.482917    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442752    1.463701   11.629327    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979219    3.296016   12.532387    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152505    1.117312   12.560334    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703002    2.925412   13.341107    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893418    0.742306   13.343916    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368581    2.556715   14.144865    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582724    0.385562   14.124980    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070625    2.193721   14.986823    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262715    0.030968   14.954770    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780807    1.855143   15.786870    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578630    4.004855   15.791612    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503730    1.477747   16.601510    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297615    3.620736   16.609508    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229665    1.147933   17.514756    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007543    3.275766   17.513253    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912676    0.755122   18.312314    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697765    2.885370   18.252920    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560240    0.382885   19.083415    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372386    2.595703   19.164415    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875482    4.374844   10.121538    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701028    6.578646   10.116892    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.348312    6.266086   10.871725    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024161    5.848196   11.633212    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.733726    5.494937   12.529433    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.475205    5.111071   13.305888    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177410    4.750370   14.105774    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.625131    6.595086   14.994003    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886090    4.365708   14.974972    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.370207    6.235960   15.804245    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.137956    5.853671   16.610409    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.817409    5.486812   17.666485    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501261    5.109075   18.273418    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.132308    4.771876   18.997135    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.883671    6.983153   19.026097    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:14:25  -112.396252  -2.70
iter:   2 08:15:22  -112.847352  -3.09  -2.70
iter:   3 08:16:20  -112.457627  -3.37  -2.38
iter:   4 08:17:18  -112.307413  -4.05  -2.58
iter:   5 08:18:16  -112.306227c -4.63  -3.31
iter:   6 08:19:15  -112.304726c -5.03  -3.32
iter:   7 08:20:12  -112.303832c -4.90  -3.48
iter:   8 08:21:10  -112.303609c -5.36  -3.64
iter:   9 08:22:08  -112.303265c -5.71  -3.80
iter:  10 08:23:08  -112.303579c -5.74  -3.73
iter:  11 08:24:06  -112.303305c -6.08  -3.94
iter:  12 08:25:04  -112.303185c -6.30  -4.10c
iter:  13 08:26:02  -112.303226c -6.71  -4.23c
iter:  14 08:27:00  -112.303166c -6.63  -4.34c
iter:  15 08:27:58  -112.303259c -6.97  -4.46c
iter:  16 08:28:55  -112.303139c -7.32  -4.52c
iter:  17 08:29:53  -112.303160c -7.48c -4.49c

Converged after 17 iterations.

Dipole moment: (1.414134, 0.803414, -0.057486) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.751814
Potential:      +27.391347
External:        +0.000000
XC:             +57.914414
Entropy (-ST):   -2.153145
Local:           -2.780534
--------------------------
Free energy:   -113.379733
Extrapolated:  -112.303160

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.43910    1.43509
  0   291     -0.41396    1.32789
  0   292     -0.38735    1.20449
  0   293     -0.35269    1.03409

  1   290     -0.39881    1.25869
  1   291     -0.36816    1.11099
  1   292     -0.35727    1.05696
  1   293     -0.33482    0.94484


Fermi level: -0.34587

No gap

Forces in eV/Ang:
  0 Au    0.02104   -0.00380   -0.03685
  1 Pd    0.00993   -0.00522   -0.04507
  2 Pd    0.00814   -0.00396    0.00368
  3 Pd    0.01658   -0.01062    0.03041
  4 Au    0.02827   -0.00410   -0.01270
  5 Pd    0.02826   -0.00384    0.00400
  6 Pd   -0.00694    0.00368    0.01845
  7 Pd    0.00588    0.00966    0.00451
  8 Pd   -0.02886    0.01455    0.01004
  9 Pd   -0.03270   -0.00391    0.03926
 10 Pd   -0.03628    0.01589   -0.01605
 11 Pd    0.00382    0.03770   -0.02471
 12 Pd    0.00074   -0.01637    0.04307
 13 Pd    0.00868    0.00341   -0.00611
 14 Pd    0.02658   -0.03213    0.03472
 15 Pd    0.00503   -0.01383    0.01117
 16 Pd    0.02052    0.01897   -0.01347
 17 Pd   -0.00780    0.00168   -0.00536
 18 Pd   -0.03684    0.00615    0.02673
 19 Pd    0.00825    0.00346   -0.00907
 20 Pd    0.01176   -0.01778   -0.01045
 21 Pd    0.00552    0.01658   -0.00241
 22 Pd    0.01093   -0.03346   -0.05886
 23 Au    0.01248    0.00910   -0.04961
 24 Pd   -0.01237    0.00423   -0.00536
 25 Pd    0.00119    0.00011    0.02444
 26 Pd    0.01537   -0.01781   -0.00482
 27 Pd    0.00963   -0.00046    0.00843
 28 Pd   -0.01191    0.01594    0.04254
 29 Pd   -0.04216    0.03185   -0.01735
 30 Au    0.00154   -0.01385   -0.03823
 31 Au    0.01263   -0.00171    0.04915
 32 Pd   -0.01334   -0.02785    0.02072
 33 Au    0.01802   -0.00942   -0.02163
 34 Au   -0.01205    0.00974    0.01574
 35 Au   -0.05844    0.02546    0.00292
 36 Pd   -0.00561    0.00988   -0.02770
 37 Pd    0.03948    0.00223   -0.00148
 38 Pd   -0.01894   -0.01761    0.04099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.362761    0.008132   10.108297    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.188994    2.156973   10.150568    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541639    4.052873   10.879821    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818629    1.850353   10.916126    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.240065    3.644572   11.467792    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447341    1.463225   11.624374    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977170    3.297133   12.536921    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150200    1.121161   12.562360    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698169    2.928215   13.342170    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886840    0.742028   13.351493    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363079    2.561492   14.137612    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583051    0.391288   14.120000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069876    2.191818   14.996453    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261854    0.031891   14.954160    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784677    1.848231   15.792772    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578890    4.004089   15.794224    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509454    1.479482   16.599985    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297651    3.620435   16.604784    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226464    1.149609   17.523536    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012053    3.277992   17.515068    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914645    0.750804   18.313190    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701124    2.886125   18.252032    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561193    0.377091   19.072173    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372622    2.598924   19.160567    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873315    4.375073   10.122244    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702800    6.577827   10.123790    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349286    6.264430   10.868711    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021295    5.846692   11.630136    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.728815    5.498599   12.538293    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.469380    5.116144   13.302028    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.174014    4.748397   14.096413    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.625037    6.592964   15.008351    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.884557    4.361884   14.982023    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.375178    6.232972   15.798626    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.139570    5.853722   16.606232    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.810286    5.491467   17.677830    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501579    5.109222   18.268606    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.136661    4.773612   18.992202    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.873725    6.982372   19.032266    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:31:19  -112.435865  -2.92
iter:   2 08:32:18  -115.238365  -2.68  -2.60
iter:   3 08:33:16  -112.380839  -3.11  -2.01
iter:   4 08:34:15  -112.317586  -3.97  -2.86
iter:   5 08:35:13  -112.313454c -4.57  -3.34
iter:   6 08:36:11  -112.312863c -5.14  -3.42
iter:   7 08:37:08  -112.312410c -5.13  -3.60
iter:   8 08:38:06  -112.312163c -5.66  -3.79
iter:   9 08:39:05  -112.312613c -5.87  -3.87
iter:  10 08:40:02  -112.312029c -6.08  -3.90
iter:  11 08:41:01  -112.311997c -6.41  -4.12c
iter:  12 08:42:01  -112.312107c -6.40  -4.21c
iter:  13 08:43:00  -112.311973c -6.87  -4.15c
iter:  14 08:43:58  -112.311930c -6.90  -4.37c
iter:  15 08:44:57  -112.311942c -7.22  -4.60c
iter:  16 08:45:57  -112.311873c -7.44c -4.71c

Converged after 16 iterations.

Dipole moment: (1.576186, 0.720356, -0.046258) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.849708
Potential:      +27.451565
External:        +0.000000
XC:             +57.942064
Entropy (-ST):   -2.149561
Local:           -2.781014
--------------------------
Free energy:   -113.386653
Extrapolated:  -112.311873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.44026    1.43487
  0   291     -0.41378    1.32165
  0   292     -0.38854    1.20436
  0   293     -0.35493    1.03923

  1   290     -0.40067    1.26168
  1   291     -0.36767    1.10256
  1   292     -0.35821    1.05559
  1   293     -0.33588    0.94405


Fermi level: -0.34708

No gap

Forces in eV/Ang:
  0 Au   -0.00115   -0.00752   -0.02041
  1 Pd    0.00594    0.00486   -0.02321
  2 Pd    0.00483   -0.00547    0.01662
  3 Pd   -0.00031   -0.00523    0.02894
  4 Au    0.01772    0.00307    0.00595
  5 Pd    0.01637   -0.00296    0.00379
  6 Pd    0.00374   -0.01585   -0.00982
  7 Pd    0.00949    0.00403   -0.00876
  8 Pd   -0.01981    0.00896    0.01767
  9 Pd   -0.00830    0.00386    0.02972
 10 Pd   -0.01166    0.01033    0.00029
 11 Pd   -0.00060    0.01402   -0.01884
 12 Pd   -0.00654   -0.01232    0.01720
 13 Pd    0.00469    0.00945    0.00114
 14 Pd    0.01691    0.00020    0.01365
 15 Pd   -0.00832   -0.01216   -0.00315
 16 Pd    0.00304    0.01125   -0.02615
 17 Pd    0.00525    0.00974    0.00047
 18 Pd   -0.01416    0.01110    0.02611
 19 Pd   -0.00762   -0.02166    0.00013
 20 Pd    0.00886    0.00666   -0.00078
 21 Pd   -0.00697    0.01274    0.00435
 22 Pd    0.01016   -0.00113   -0.03474
 23 Au    0.01513   -0.00126   -0.03220
 24 Pd    0.00099   -0.00045    0.01617
 25 Pd    0.00066    0.00129    0.02489
 26 Pd    0.01075   -0.00609    0.00725
 27 Pd    0.02904    0.01864   -0.00949
 28 Pd   -0.00943   -0.00392    0.01952
 29 Pd   -0.02022    0.01528   -0.00946
 30 Au    0.00588   -0.00400   -0.01119
 31 Au   -0.01314   -0.00296    0.01362
 32 Pd   -0.00856   -0.02572    0.00866
 33 Au    0.01090   -0.00982   -0.03372
 34 Au   -0.01294    0.00763    0.01649
 35 Au   -0.02174    0.00310    0.00110
 36 Pd   -0.01149    0.00768   -0.01909
 37 Pd    0.01953   -0.01768    0.00359
 38 Pd   -0.01072   -0.00095    0.03176

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.782    19.782   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.881    99.881   1.2% |
Hamiltonian:                                16.802     0.074   0.0% |
 Atomic:                                     2.855     1.474   0.0% |
  XC Correction:                             1.380     1.380   0.0% |
 Calculate atomic Hamiltonians:              8.074     8.074   0.1% |
 Communicate:                                0.694     0.694   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 5.047     5.047   0.1% |
LCAO initialization:                        64.143     0.488   0.0% |
 LCAO eigensolver:                           5.908     0.001   0.0% |
  Calculate projections:                     0.064     0.064   0.0% |
  DenseAtomicCorrection:                     0.046     0.046   0.0% |
  Distribute overlap matrix:                 0.331     0.331   0.0% |
  Orbital Layouts:                           0.366     0.366   0.0% |
  Potential matrix:                          5.057     5.057   0.1% |
  Sum over cells:                            0.042     0.042   0.0% |
 LCAO to grid:                              56.012    56.012   0.7% |
 Set positions (LCAO WFS):                   1.735     0.413   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.839     0.839   0.0% |
  ST tci:                                    0.368     0.368   0.0% |
  mktci:                                     0.112     0.112   0.0% |
PWDescriptor:                                0.498     0.498   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                                8141.317   319.045   3.8% |-|
 Davidson:                                6904.949  1495.293  17.8% |------|
  Apply H:                                 552.987   543.637   6.5% |--|
   HMM T:                                    9.350     9.350   0.1% |
  Subspace diag:                          1127.779     0.041   0.0% |
   calc_h_matrix:                          771.274   212.835   2.5% ||
    Apply H:                               558.439   548.829   6.5% |--|
     HMM T:                                  9.609     9.609   0.1% |
   diagonalize:                             29.309    29.309   0.3% |
   rotate_psi:                             327.155   327.155   3.9% |-|
  calc. matrices:                         2487.715  1384.154  16.5% |------|
   Apply H:                               1103.561  1084.826  12.9% |----|
    HMM T:                                  18.735    18.735   0.2% |
  diagonalize:                             570.786   570.786   6.8% |--|
  rotate_psi:                              670.389   670.389   8.0% |--|
 Density:                                  520.581     0.007   0.0% |
  Atomic density matrices:                   1.707     1.707   0.0% |
  Mix:                                     200.397   200.397   2.4% ||
  Multipole moments:                         0.167     0.167   0.0% |
  Pseudo density:                          318.303   318.297   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              369.538     1.648   0.0% |
  Atomic:                                   67.266    38.125   0.5% |
   XC Correction:                           29.141    29.141   0.3% |
  Calculate atomic Hamiltonians:           175.463   175.463   2.1% ||
  Communicate:                              11.034    11.034   0.1% |
  Poisson:                                   1.337     1.337   0.0% |
  XC 3D grid:                              112.789   112.789   1.3% ||
 Orthonormalize:                            27.204     0.003   0.0% |
  calc_s_matrix:                             4.616     4.616   0.1% |
  inverse-cholesky:                          0.573     0.573   0.0% |
  projections:                              15.049    15.049   0.2% |
  rotate_psi_s:                              6.963     6.963   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      40.265    40.265   0.5% |
-------------------------------------------------------------------
Total:                                              8382.739 100.0%

Memory usage: 923.75 MiB
Date: Mon Mar 27 08:46:14 2023
