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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 04:24:15 2023
Arch:   x86_64
Pid:    89325
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.17 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     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 Au     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 Pd     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 Au     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 Au     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 Au     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 Pd     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 Au     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 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     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 Pd    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 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 04:25:37  -144.891894
iter:   2 04:26:10  -136.363992  -1.28  -1.20
iter:   3 04:26:55  -143.657087  -1.45  -1.26
iter:   4 04:27:39  -132.265373  -1.37  -1.23
iter:   5 04:28:21  -123.027840  -0.70  -1.32
iter:   6 04:29:05  -117.760266  -1.61  -1.64
iter:   7 04:29:50  -114.155748  -1.98  -1.76
iter:   8 04:30:35  -112.753603  -1.98  -1.83
iter:   9 04:31:18  -112.998745  -2.44  -1.97
iter:  10 04:32:01  -112.099610  -2.61  -2.00
iter:  11 04:32:45  -112.058493  -3.02  -2.14
iter:  12 04:33:30  -111.871748c -3.00  -2.17
iter:  13 04:34:06  -111.725333  -3.00  -2.25
iter:  14 04:34:45  -111.693036c -3.00  -2.36
iter:  15 04:35:28  -111.718797c -3.53  -2.50
iter:  16 04:36:10  -111.625101c -3.78  -2.49
iter:  17 04:36:52  -111.614336c -4.02  -2.68
iter:  18 04:37:32  -111.611916c -3.99  -2.81
iter:  19 04:38:14  -111.610795c -4.10  -2.90
iter:  20 04:38:56  -111.607139c -4.84  -3.05
iter:  21 04:39:36  -111.610656c -4.79  -3.15
iter:  22 04:40:17  -111.605960c -5.03  -3.17
iter:  23 04:40:58  -111.606525c -5.28  -3.33
iter:  24 04:41:40  -111.605435c -5.36  -3.42
iter:  25 04:42:21  -111.604908c -5.41  -3.54
iter:  26 04:43:01  -111.604953c -5.90  -3.68
iter:  27 04:43:40  -111.604605c -5.97  -3.69
iter:  28 04:44:11  -111.604765c -6.16  -3.83
iter:  29 04:44:41  -111.604459c -6.54  -3.91
iter:  30 04:45:12  -111.604847c -6.40  -3.82
iter:  31 04:45:42  -111.604977c -6.40  -3.98
iter:  32 04:46:13  -111.605063c -6.86  -4.09c
iter:  33 04:46:44  -111.605043c -6.89  -4.15c
iter:  34 04:47:15  -111.604868c -6.93  -4.28c
iter:  35 04:47:45  -111.604977c -7.72c -4.40c

Converged after 35 iterations.

Dipole moment: (-0.015032, -0.399188, -0.072482) |e|*Ang

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

Kinetic:       -186.324191
Potential:      +24.938218
External:        +0.000000
XC:             +53.394797
Entropy (-ST):   -2.115480
Local:           -2.556061
--------------------------
Free energy:   -112.662717
Extrapolated:  -111.604977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41569    1.47990
  0   288     -0.38601    1.35788
  0   289     -0.35668    1.22394
  0   290     -0.35332    1.20795

  1   287     -0.38397    1.34894
  1   288     -0.35361    1.20932
  1   289     -0.34139    1.15020
  1   290     -0.31198    1.00431


Fermi level: -0.31112

No gap

Forces in eV/Ang:
  0 Pd    0.32873    0.14309    0.47851
  1 Pd    0.09992   -0.05736    0.45357
  2 Au    0.11302   -0.06128   -0.37737
  3 Pd   -0.11807   -0.02589    0.12593
  4 Pd   -0.00328   -0.18322   -0.16414
  5 Pd   -0.04006    0.04590   -0.23577
  6 Pd   -0.09333   -0.23577   -0.16039
  7 Pd    0.08818    0.20971   -0.22520
  8 Pd    0.07599   -0.18260    0.08957
  9 Pd    0.03400    0.01967    0.05146
 10 Pd   -0.04718    0.17860    0.01992
 11 Pd   -0.29871    0.10062    0.09133
 12 Pd    0.02498    0.02577   -0.24268
 13 Au   -0.01782    0.33328   -0.28635
 14 Pd    0.12466   -0.05291   -0.14894
 15 Pd    0.14453   -0.01470   -0.01359
 16 Pd   -0.29155    0.30472   -0.08177
 17 Pd   -0.18705   -0.10704   -0.15500
 18 Au    0.32559    0.57492    0.44585
 19 Pd    0.19669   -0.09912    0.28812
 20 Au    0.18879    0.05649    0.45936
 21 Pd    0.12489    0.02540   -0.11460
 22 Pd   -0.22761    0.23940   -0.01295
 23 Pd   -0.11793    0.15331   -0.11250
 24 Pd   -0.03190   -0.04620    0.17289
 25 Pd   -0.06517    0.15189    0.06416
 26 Pd   -0.13236    0.16555    0.00901
 27 Au   -0.27537   -0.22565   -0.70619
 28 Pd    0.19063    0.04334   -0.09252
 29 Pd    0.10044    0.07428    0.19033
 30 Pd   -0.37280   -0.22545   -0.04293
 31 Pd    0.34341   -0.04851   -0.31414
 32 Au    0.22956   -0.39347   -0.11415
 33 Pd   -0.08457   -0.07132   -0.22609
 34 Au   -0.30584   -0.22263   -0.00893
 35 Pd    0.36286   -0.26405    0.42466
 36 Pd   -0.12328   -0.17546   -0.09480
 37 Au   -0.22566   -0.22131    0.31154
 38 Au   -0.03770    0.07072    0.27178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312521    0.014309   10.116865    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084472    2.192476   10.114371    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.598701    4.023926   10.850502    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780760    1.829254   10.900832    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279319    3.645364   11.691050    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480809    1.470064   11.683887    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962563    3.273740   12.510650    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185881    1.120076   12.504169    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697582    2.912689   13.354871    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898551    0.734704   13.351060    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377513    2.582441   14.167131    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557528    0.376430   14.174272    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076978    2.200788   14.960096    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277866    0.033328   14.955730    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.805033    1.826552   15.788695    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601852    4.028584   15.802230    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.455660    1.495947   16.614638    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.260943    3.652982   16.607314    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.209622    1.156598   17.486624    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991564    3.287405   17.470852    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.914030    0.738386   18.307201    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702472    2.933488   18.249804    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564638    0.390309   19.079195    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370438    2.579911   19.069239    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866122    4.391803   10.086303    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.657627    6.609823   10.075430    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368996    6.244820   10.889140    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.046942    5.839332   11.636845    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.785791    5.499862   12.517437    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494859    5.136588   13.364947    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.139783    4.740247   14.160846    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.698485    6.589784   14.952950    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.892267    4.357076   14.972950    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.373774    6.221134   15.780980    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.043895    5.839634   16.621921    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.803014    5.469124   17.484505    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472487    5.111615   18.251784    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.154497    4.740661   19.111643    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.968126    6.968075   19.107667    ( 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 04:48:32  -124.014513  -1.28
iter:   2 04:49:02  -180.958794  -0.86  -1.67
iter:   3 04:49:32  -119.947803  -1.54  -1.30
iter:   4 04:50:03  -113.373357  -1.96  -1.84
iter:   5 04:50:34  -112.346146  -2.47  -2.18
iter:   6 04:51:04  -112.433111  -2.92  -2.35
iter:   7 04:51:35  -111.998851  -3.05  -2.29
iter:   8 04:52:05  -111.935002  -3.81  -2.58
iter:   9 04:52:36  -111.927657c -3.44  -2.71
iter:  10 04:53:06  -111.901305c -3.97  -2.79
iter:  11 04:53:37  -111.898464c -4.48  -2.95
iter:  12 04:54:07  -111.895033c -4.38  -3.03
iter:  13 04:54:38  -111.900763c -4.67  -3.16
iter:  14 04:55:09  -111.894310c -4.97  -3.18
iter:  15 04:55:40  -111.893630c -5.37  -3.33
iter:  16 04:56:10  -111.893170c -5.04  -3.49
iter:  17 04:56:41  -111.893245c -5.35  -3.68
iter:  18 04:57:12  -111.893151c -5.82  -3.77
iter:  19 04:57:42  -111.892863c -6.11  -3.80
iter:  20 04:58:12  -111.893719c -6.28  -3.89
iter:  21 04:58:43  -111.892685c -6.21  -3.76
iter:  22 04:59:14  -111.892674c -6.40  -4.00c
iter:  23 04:59:44  -111.892594c -6.53  -4.12c
iter:  24 05:00:14  -111.892636c -6.84  -4.30c
iter:  25 05:00:45  -111.892678c -6.91  -4.48c
iter:  26 05:01:15  -111.892607c -7.31  -4.67c
iter:  27 05:01:46  -111.892781c -7.40c -4.46c

Converged after 27 iterations.

Dipole moment: (-1.354638, -2.204545, 0.143663) |e|*Ang

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

Kinetic:       -191.483706
Potential:      +29.039605
External:        +0.000000
XC:             +54.198334
Entropy (-ST):   -2.114235
Local:           -2.589896
--------------------------
Free energy:   -112.949898
Extrapolated:  -111.892781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41751    1.46046
  0   288     -0.39513    1.36788
  0   289     -0.36609    1.23624
  0   290     -0.36110    1.21253

  1   287     -0.39008    1.34588
  1   288     -0.36296    1.22142
  1   289     -0.34988    1.15842
  1   290     -0.31782    0.99946


Fermi level: -0.31793

No gap

Forces in eV/Ang:
  0 Pd    0.24103    0.12626    0.14772
  1 Pd    0.08092    0.01084    0.09439
  2 Au    0.06849   -0.01449   -0.18339
  3 Pd    0.02896    0.01002    0.04989
  4 Pd   -0.13611   -0.03722   -0.14471
  5 Pd   -0.05269    0.02191   -0.10847
  6 Pd    0.00821    0.09638    0.03431
  7 Pd   -0.09282   -0.01725    0.07999
  8 Pd    0.12843   -0.00441   -0.14285
  9 Pd   -0.02001    0.00790   -0.01040
 10 Pd   -0.07635   -0.00401   -0.12410
 11 Pd    0.07329   -0.04639   -0.08444
 12 Pd    0.02495   -0.01639   -0.00842
 13 Au   -0.05984   -0.09640    0.01485
 14 Pd   -0.07012   -0.06333    0.08959
 15 Pd   -0.00669    0.06118   -0.05092
 16 Pd    0.04135   -0.07284   -0.01988
 17 Pd    0.00997   -0.04130   -0.02444
 18 Au    0.09059   -0.11166    0.17621
 19 Pd    0.16276    0.09496    0.13385
 20 Au    0.06052   -0.03046    0.20205
 21 Pd    0.01645    0.00314   -0.01856
 22 Pd    0.00562    0.01209    0.00505
 23 Pd   -0.11826    0.02362   -0.00391
 24 Pd    0.07271   -0.06578    0.06343
 25 Pd    0.04863   -0.01256    0.02008
 26 Pd   -0.14101    0.06365    0.00719
 27 Au   -0.20924   -0.11851   -0.11297
 28 Pd   -0.01463   -0.03227   -0.04626
 29 Pd   -0.01311   -0.08154   -0.15660
 30 Pd    0.09957    0.04974   -0.16442
 31 Pd   -0.07599    0.03269    0.08381
 32 Au   -0.05839    0.16225   -0.00584
 33 Pd   -0.03855    0.04936    0.04066
 34 Au    0.16233    0.06644   -0.03656
 35 Pd   -0.00892    0.05406    0.09884
 36 Pd    0.03623   -0.02843   -0.03792
 37 Au   -0.12124   -0.02325    0.11726
 38 Au   -0.14497   -0.03547   -0.02039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344553    0.030569   10.141439    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095040    2.192629   10.132711    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608153    4.021260   10.823860    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781797    1.829880   10.908495    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264485    3.638054   11.672412    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474375    1.473262   11.667904    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961789    3.279996   12.511512    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177379    1.121945   12.508835    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712881    2.908952   13.340961    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896985    0.735913   13.350849    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368383    2.585192   14.154014    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560154    0.373189   14.166734    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080132    2.199468   14.954852    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.271051    0.028809   14.952233    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799644    1.818733   15.795763    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603704    4.034963   15.796460    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.454946    1.493476   16.611021    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.258687    3.646589   16.601895    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.225266    1.154734   17.513709    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012743    3.295945   17.490523    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.923969    0.736087   18.337331    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706486    2.934282   18.245744    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561187    0.395893   19.079511    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355496    2.585211   19.066808    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873446    4.383838   10.096274    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661744    6.611171   10.078754    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351326    6.254684   10.890081    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.019313    5.822441   11.611980    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.787604    5.497132   12.510765    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495228    5.129061   13.351344    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.143941    4.741624   14.142231    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.696362    6.592466   14.956444    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.890024    4.367669   14.970279    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368080    6.225220   15.781360    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.056060    5.842875   16.617793    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808520    5.470281   17.502813    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474221    5.105398   18.245975    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.137309    4.734188   19.129932    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.951715    6.965487   19.110303    ( 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 05:02:32  -114.790185  -2.07
iter:   2 05:03:03  -135.933164  -1.49  -1.98
iter:   3 05:03:33  -114.407714  -2.08  -1.57
iter:   4 05:04:04  -112.246603  -2.55  -2.13
iter:   5 05:04:35  -112.013222  -3.22  -2.54
iter:   6 05:05:05  -112.043420c -3.74  -2.81
iter:   7 05:05:36  -111.978584c -4.27  -2.75
iter:   8 05:06:07  -111.974972c -4.35  -3.07
iter:   9 05:06:37  -111.971878c -4.54  -3.17
iter:  10 05:07:08  -111.970435c -5.16  -3.33
iter:  11 05:07:39  -111.969464c -5.26  -3.42
iter:  12 05:08:09  -111.968812c -5.29  -3.60
iter:  13 05:08:40  -111.971063c -5.59  -3.68
iter:  14 05:09:10  -111.968836c -5.89  -3.60
iter:  15 05:09:41  -111.968804c -5.99  -3.76
iter:  16 05:10:12  -111.968887c -5.98  -4.00
iter:  17 05:10:43  -111.968865c -6.44  -4.14c
iter:  18 05:11:13  -111.968810c -6.59  -4.22c
iter:  19 05:11:44  -111.968690c -6.69  -4.35c
iter:  20 05:12:15  -111.968830c -7.22  -4.42c
iter:  21 05:12:45  -111.968659c -7.25  -4.47c
iter:  22 05:13:16  -111.968740c -7.44c -4.53c

Converged after 22 iterations.

Dipole moment: (-1.290830, -2.503254, 0.180373) |e|*Ang

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

Kinetic:       -193.585353
Potential:      +30.726205
External:        +0.000000
XC:             +54.518708
Entropy (-ST):   -2.107397
Local:           -2.574602
--------------------------
Free energy:   -113.022439
Extrapolated:  -111.968740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42261    1.46030
  0   288     -0.40044    1.36861
  0   289     -0.37414    1.24994
  0   290     -0.36667    1.21460

  1   287     -0.39488    1.34436
  1   288     -0.36704    1.21636
  1   289     -0.35316    1.14933
  1   290     -0.32481    1.00867


Fermi level: -0.32307

No gap

Forces in eV/Ang:
  0 Pd    0.14884    0.07052    0.04663
  1 Pd    0.07310    0.03444    0.02663
  2 Au    0.00636    0.00021   -0.15376
  3 Pd    0.03803    0.02479    0.01284
  4 Pd   -0.08059   -0.04322   -0.11291
  5 Pd   -0.01716   -0.04389   -0.08621
  6 Pd    0.01313    0.06391    0.07423
  7 Pd   -0.07087   -0.03529    0.15820
  8 Pd   -0.00803    0.03570   -0.04092
  9 Pd   -0.03246    0.02594    0.03775
 10 Pd    0.01085   -0.03798   -0.04861
 11 Pd    0.03217   -0.02741   -0.05212
 12 Pd   -0.02660   -0.00232    0.07915
 13 Au   -0.00941   -0.01826   -0.00513
 14 Pd   -0.04361    0.03024    0.02703
 15 Pd   -0.05367    0.00931   -0.05990
 16 Pd    0.07388   -0.06519   -0.03246
 17 Pd    0.11289   -0.01332   -0.02499
 18 Au    0.06306   -0.01770    0.05592
 19 Pd    0.02834    0.06377    0.06873
 20 Au   -0.00622   -0.00186    0.11847
 21 Pd    0.01086   -0.00054   -0.01356
 22 Pd    0.06824   -0.05221    0.00513
 23 Pd   -0.06655   -0.02919   -0.00553
 24 Pd    0.06716   -0.02649    0.02233
 25 Pd    0.05961   -0.02688    0.02224
 26 Pd   -0.09929    0.03156   -0.02259
 27 Au   -0.09320   -0.03437   -0.06623
 28 Pd   -0.03467   -0.00899   -0.02347
 29 Pd   -0.02917   -0.01168   -0.09767
 30 Pd    0.02670    0.02361   -0.05375
 31 Pd   -0.07636    0.02771    0.08598
 32 Au    0.02270    0.02619    0.01754
 33 Pd    0.03772   -0.00159    0.00831
 34 Au    0.02753   -0.00212    0.03209
 35 Pd   -0.01157    0.06259    0.04719
 36 Pd    0.04805    0.00198   -0.02107
 37 Au   -0.05932    0.01372   -0.00773
 38 Au   -0.14778   -0.04682   -0.00562

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.392956    0.053859   10.169549    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.115288    2.198174   10.153631    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615775    4.019038   10.776541    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787539    1.834361   10.916600    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.242156    3.623688   11.639821    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467380    1.467497   11.640484    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962414    3.291361   12.523184    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161395    1.119543   12.536879    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720250    2.910895   13.327776    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890741    0.741581   13.358447    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365069    2.582274   14.138773    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562916    0.368026   14.154727    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077209    2.198763   14.963118    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265622    0.028166   14.945243    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790783    1.819558   15.802061    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596941    4.039667   15.782345    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.463797    1.484816   16.602010    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275492    3.639318   16.592254    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.249605    1.159147   17.544301    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031563    3.310479   17.517373    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.930659    0.735433   18.381152    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712374    2.934962   18.239491    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568578    0.392698   19.080419    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333976    2.584813   19.062883    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888996    4.374267   10.107987    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673793    6.609185   10.085475    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.322201    6.267929   10.886538    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.984149    5.804239   11.576715    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.785001    5.494753   12.501706    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491558    5.124235   13.329394    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.145361    4.743281   14.122336    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.686403    6.598184   14.969297    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.896501    4.371929   14.970448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370875    6.225918   15.779694    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.062668    5.840786   16.621475    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814600    5.478410   17.527062    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.482076    5.100004   18.237760    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.114374    4.730135   19.142389    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.915733    6.956640   19.114666    ( 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 05:14:02  -114.905082  -1.86
iter:   2 05:14:33  -134.094532  -1.48  -1.99
iter:   3 05:15:03  -114.150175  -2.04  -1.59
iter:   4 05:15:34  -112.256547  -2.58  -2.15
iter:   5 05:16:05  -112.076910  -3.24  -2.58
iter:   6 05:16:35  -112.114163c -3.77  -2.78
iter:   7 05:17:06  -112.040283c -4.15  -2.72
iter:   8 05:17:36  -112.033403c -4.16  -2.99
iter:   9 05:18:07  -112.030730c -4.50  -3.10
iter:  10 05:18:38  -112.027358c -4.92  -3.21
iter:  11 05:19:08  -112.027247c -5.16  -3.34
iter:  12 05:19:39  -112.025467c -5.14  -3.47
iter:  13 05:20:09  -112.025884c -5.42  -3.63
iter:  14 05:20:40  -112.025387c -5.86  -3.78
iter:  15 05:21:10  -112.025306c -5.90  -3.72
iter:  16 05:21:41  -112.025523c -6.18  -3.88
iter:  17 05:22:11  -112.025329c -6.37  -4.00c
iter:  18 05:22:42  -112.025487c -6.18  -4.05c
iter:  19 05:23:12  -112.025362c -6.54  -4.12c
iter:  20 05:23:43  -112.025443c -7.11  -4.28c
iter:  21 05:24:13  -112.025233c -6.73  -4.29c
iter:  22 05:24:44  -112.025243c -7.24  -4.55c
iter:  23 05:25:15  -112.025305c -7.60c -4.72c

Converged after 23 iterations.

Dipole moment: (-1.060420, -2.911847, 0.233665) |e|*Ang

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

Kinetic:       -195.628397
Potential:      +32.344568
External:        +0.000000
XC:             +54.869274
Entropy (-ST):   -2.092075
Local:           -2.564713
--------------------------
Free energy:   -113.071343
Extrapolated:  -112.025305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43354    1.46802
  0   288     -0.41001    1.37130
  0   289     -0.38910    1.27784
  0   290     -0.37564    1.21464

  1   287     -0.40521    1.35041
  1   288     -0.37490    1.21115
  1   289     -0.35893    1.13369
  1   290     -0.33715    1.02558


Fermi level: -0.33203

No gap

Forces in eV/Ang:
  0 Pd    0.02790   -0.00628   -0.05621
  1 Pd    0.04544    0.03182    0.01562
  2 Au   -0.02009   -0.03338   -0.06136
  3 Pd    0.03063    0.03233   -0.01703
  4 Pd    0.00416   -0.03457   -0.03898
  5 Pd   -0.00018   -0.04309   -0.03324
  6 Pd   -0.03669    0.00320    0.05638
  7 Pd    0.03472    0.01077    0.05119
  8 Pd   -0.03686    0.03193   -0.01796
  9 Pd   -0.04289    0.03540    0.07011
 10 Pd    0.00371    0.01472    0.00286
 11 Pd   -0.02528    0.02037   -0.02126
 12 Pd   -0.00889    0.03532    0.10059
 13 Au   -0.00163   -0.07825    0.07099
 14 Pd    0.01407    0.00253    0.03119
 15 Pd    0.04675   -0.03065   -0.01271
 16 Pd    0.05068    0.00037   -0.02700
 17 Pd    0.03476   -0.00374   -0.00367
 18 Au   -0.03953    0.00977    0.00736
 19 Pd   -0.03328    0.01634    0.01938
 20 Au    0.02039    0.03101   -0.00030
 21 Pd    0.00130   -0.02529   -0.02056
 22 Pd   -0.00427   -0.04117   -0.02026
 23 Pd    0.01987   -0.04755   -0.02158
 24 Pd    0.01311    0.03322   -0.03213
 25 Pd    0.02370    0.01621    0.01996
 26 Pd    0.00432   -0.02282   -0.03760
 27 Au    0.01766   -0.00081   -0.02174
 28 Pd   -0.02100    0.01326    0.02025
 29 Pd   -0.04032    0.02381   -0.01981
 30 Pd   -0.01523    0.00115    0.01384
 31 Pd   -0.00372    0.00951    0.06081
 32 Au   -0.03314    0.00951    0.05782
 33 Pd   -0.00145   -0.00829   -0.03087
 34 Au    0.02666   -0.01723   -0.03370
 35 Pd   -0.01765    0.04378   -0.00379
 36 Pd    0.01607    0.01278   -0.04496
 37 Au   -0.00629   -0.01998   -0.03850
 38 Au   -0.04243   -0.02573    0.02975

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.408183    0.058936   10.170792    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125301    2.202821   10.161440    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615816    4.014381   10.758066    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792106    1.838971   10.916909    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237292    3.616208   11.627557    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465451    1.461823   11.629977    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958013    3.294072   12.531731    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161975    1.120825   12.547924    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718845    2.914400   13.322055    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884497    0.746865   13.368036    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363934    2.583993   14.135165    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560359    0.369318   14.149489    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076022    2.202696   14.975568    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263774    0.018718   14.951748    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790505    1.819119   15.807389    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601652    4.037508   15.777829    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.470886    1.483458   16.596829    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282007    3.636855   16.589448    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.251073    1.161472   17.553688    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.033272    3.315664   17.526593    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.935445    0.738796   18.392218    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714083    2.932208   18.235457    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568723    0.388146   19.078203    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330967    2.579861   19.059297    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893918    4.375671   10.107422    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.678996    6.611063   10.089388    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.315765    6.268702   10.881613    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.977061    5.799035   11.564793    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.782478    5.495672   12.501753    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486329    5.125512   13.322107    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.143842    4.743600   14.118587    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684420    6.600505   14.978677    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.893706    4.374461   14.976890    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.370490    6.225411   15.775569    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.067881    5.838500   16.617685    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814520    5.484789   17.533113    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485355    5.099753   18.230352    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.107690    4.726175   19.142222    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.902856    6.951909   19.119483    ( 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 05:26:01  -112.214437  -2.73
iter:   2 05:26:32  -114.097113  -2.73  -2.56
iter:   3 05:27:04  -112.129686  -3.07  -2.09
iter:   4 05:27:35  -112.047457  -3.84  -2.76
iter:   5 05:28:07  -112.041320c -4.39  -3.21
iter:   6 05:28:40  -112.040357c -4.93  -3.27
iter:   7 05:29:12  -112.038409c -4.94  -3.44
iter:   8 05:29:45  -112.038202c -5.42  -3.59
iter:   9 05:30:17  -112.039462c -5.59  -3.71
iter:  10 05:30:50  -112.038096c -5.87  -3.73
iter:  11 05:31:23  -112.038165c -6.06  -3.89
iter:  12 05:31:55  -112.038282c -6.38  -4.07c
iter:  13 05:32:27  -112.037919c -6.39  -4.11c
iter:  14 05:32:59  -112.037974c -6.75  -4.32c
iter:  15 05:33:31  -112.037878c -6.99  -4.43c
iter:  16 05:34:04  -112.037989c -7.20  -4.50c
iter:  17 05:34:35  -112.037913c -7.30  -4.55c
iter:  18 05:35:07  -112.037955c -7.60c -4.63c

Converged after 18 iterations.

Dipole moment: (-0.912597, -2.474285, 0.184437) |e|*Ang

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

Kinetic:       -196.248089
Potential:      +32.831060
External:        +0.000000
XC:             +54.979713
Entropy (-ST):   -2.087066
Local:           -2.557106
--------------------------
Free energy:   -113.081488
Extrapolated:  -112.037955

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43786    1.47228
  0   288     -0.41379    1.37363
  0   289     -0.39446    1.28762
  0   290     -0.37888    1.21469

  1   287     -0.40980    1.35635
  1   288     -0.37837    1.21228
  1   289     -0.36118    1.12886
  1   290     -0.34080    1.02769


Fermi level: -0.33526

No gap

Forces in eV/Ang:
  0 Pd   -0.00497   -0.01033   -0.04590
  1 Pd    0.02613    0.01799    0.00054
  2 Au   -0.00307   -0.01499   -0.01602
  3 Pd    0.00197    0.00796   -0.00228
  4 Pd    0.01254   -0.00748   -0.00141
  5 Pd    0.02004   -0.03271   -0.00282
  6 Pd   -0.01610    0.00429    0.02403
  7 Pd    0.01213   -0.00337    0.01789
  8 Pd   -0.03861    0.02516    0.00609
  9 Pd   -0.01101    0.02264    0.03186
 10 Pd    0.01404   -0.01371   -0.00377
 11 Pd   -0.00930    0.02021   -0.01954
 12 Pd   -0.02182   -0.00161    0.06951
 13 Au    0.00785   -0.00193   -0.00182
 14 Pd    0.02650    0.01942    0.01237
 15 Pd    0.01253   -0.02022   -0.00414
 16 Pd    0.01302   -0.00013   -0.01221
 17 Pd    0.00065    0.02013    0.01102
 18 Au   -0.02192    0.00112    0.01098
 19 Pd   -0.02779   -0.00747    0.02054
 20 Au   -0.01443    0.02761   -0.02583
 21 Pd    0.00932    0.00180   -0.01480
 22 Pd   -0.00140   -0.03053   -0.03076
 23 Pd    0.01684   -0.02729   -0.00663
 24 Pd   -0.01103    0.03913   -0.02431
 25 Pd    0.01083    0.02813    0.02477
 26 Pd    0.02292   -0.02611   -0.01311
 27 Au    0.03900    0.01535    0.00206
 28 Pd   -0.01592    0.00541    0.02152
 29 Pd   -0.02238    0.02154   -0.01788
 30 Pd   -0.04779    0.00032   -0.00268
 31 Pd    0.00317   -0.00520    0.04253
 32 Au    0.03129   -0.03828    0.03826
 33 Pd    0.01319   -0.00282   -0.02795
 34 Au   -0.02539   -0.00018    0.02043
 35 Pd    0.00413    0.01148   -0.00814
 36 Pd   -0.00829   -0.00256   -0.03177
 37 Au    0.00899   -0.02208   -0.03543
 38 Au   -0.01019   -0.02336    0.02685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.413742    0.059843   10.165508    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132603    2.206866   10.164534    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615885    4.010620   10.749032    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794063    1.841623   10.916976    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236639    3.612654   11.622647    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467259    1.455714   11.625690    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954336    3.296255   12.538007    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163373    1.120681   12.554189    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714076    2.919007   13.319877    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880812    0.751742   13.375420    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364824    2.582701   14.132577    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558863    0.372254   14.144456    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072907    2.203656   14.989188    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.263786    0.014274   14.954051    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793651    1.821012   15.811665    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.605128    4.034441   15.775600    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475281    1.482479   16.593417    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283928    3.638619   16.590062    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.248740    1.161146   17.559343    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.031097    3.316936   17.533200    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.935480    0.743504   18.393179    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.715967    2.931539   18.232006    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568422    0.382548   19.073175    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331703    2.574620   19.057225    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894346    4.381219   10.104147    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682429    6.615563   10.094194    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.316173    6.265587   10.878284    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.978970    5.798721   11.560885    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.779321    5.496477   12.504563    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481396    5.128259   13.316156    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.137623    4.744215   14.115822    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.683697    6.600736   14.988298    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.896352    4.371508   14.984360    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371729    6.225331   15.770726    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.067574    5.838441   16.618777    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.814807    5.488878   17.534348    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485453    5.099172   18.223242    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.106091    4.721620   19.138059    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.896605    6.946927   19.124537    ( 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 05:35:57  -112.261533  -2.96
iter:   2 05:36:29  -116.047776  -2.48  -2.48
iter:   3 05:37:00  -112.202282  -2.95  -1.94
iter:   4 05:37:33  -112.056122  -3.71  -2.71
iter:   5 05:38:06  -112.046435c -4.41  -3.26
iter:   6 05:38:38  -112.046356c -5.13  -3.44
iter:   7 05:39:10  -112.044445c -5.06  -3.53
iter:   8 05:39:42  -112.044109c -5.65  -3.74
iter:   9 05:40:14  -112.044641c -5.83  -3.77
iter:  10 05:40:47  -112.044464c -6.11  -3.93
iter:  11 05:41:18  -112.044223c -6.49  -4.04c
iter:  12 05:41:50  -112.044487c -6.40  -4.11c
iter:  13 05:42:22  -112.044297c -6.55  -4.16c
iter:  14 05:42:54  -112.044267c -6.85  -4.43c
iter:  15 05:43:26  -112.044207c -7.22  -4.54c
iter:  16 05:43:58  -112.044207c -7.47c -4.68c

Converged after 16 iterations.

Dipole moment: (-0.805950, -2.086295, 0.141492) |e|*Ang

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

Kinetic:       -196.418619
Potential:      +32.958023
External:        +0.000000
XC:             +55.016177
Entropy (-ST):   -2.085900
Local:           -2.556838
--------------------------
Free energy:   -113.087157
Extrapolated:  -112.044207

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43948    1.47539
  0   288     -0.41508    1.37568
  0   289     -0.39662    1.29382
  0   290     -0.37959    1.21421

  1   287     -0.41134    1.35951
  1   288     -0.37905    1.21163
  1   289     -0.36086    1.12332
  1   290     -0.34151    1.02720


Fermi level: -0.33607

No gap

Forces in eV/Ang:
  0 Pd    0.00517    0.00572   -0.02060
  1 Pd    0.00444    0.00358   -0.00024
  2 Au   -0.00139   -0.00010    0.00780
  3 Pd    0.00053    0.00151    0.01017
  4 Pd    0.00491    0.00103    0.00337
  5 Pd    0.01178    0.00261    0.00140
  6 Pd   -0.00501    0.00078    0.01331
  7 Pd    0.00535    0.00172   -0.02076
  8 Pd   -0.00297    0.00681   -0.00130
  9 Pd    0.00469    0.00716    0.01662
 10 Pd   -0.00178   -0.00523   -0.01077
 11 Pd   -0.00397    0.01564   -0.01434
 12 Pd   -0.00817   -0.00401    0.02419
 13 Au    0.00115    0.00422   -0.00883
 14 Pd    0.01451    0.00017   -0.00373
 15 Pd    0.01194   -0.00354   -0.01681
 16 Pd   -0.00206    0.00213   -0.00961
 17 Pd   -0.01618    0.00794   -0.00056
 18 Au   -0.01382   -0.00311    0.01368
 19 Pd   -0.00625   -0.00542    0.01514
 20 Au   -0.00660    0.00473   -0.02244
 21 Pd    0.01311    0.00868   -0.00634
 22 Pd   -0.01103   -0.01019   -0.02719
 23 Pd   -0.00395   -0.01020    0.00194
 24 Pd    0.00493    0.02072   -0.00933
 25 Pd    0.00118    0.01510    0.02565
 26 Pd    0.01117   -0.01369   -0.00231
 27 Au    0.02411    0.01242    0.01165
 28 Pd    0.00444   -0.00491    0.00890
 29 Pd   -0.01448    0.00792   -0.01134
 30 Pd   -0.02106   -0.00120    0.00247
 31 Pd    0.00971   -0.00599    0.00946
 32 Au    0.00158   -0.02197    0.01630
 33 Pd    0.00173    0.00461   -0.02774
 34 Au   -0.01550   -0.00475    0.00248
 35 Pd    0.00492   -0.01059   -0.00055
 36 Pd   -0.01102   -0.00262   -0.01653
 37 Au    0.00135   -0.01936   -0.00970
 38 Au    0.00360   -0.01795    0.02018

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    11.340    11.340   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     59.419    59.419   1.2% |
Hamiltonian:                                 9.796     0.044   0.0% |
 Atomic:                                     1.785     0.942   0.0% |
  XC Correction:                             0.843     0.843   0.0% |
 Calculate atomic Hamiltonians:              4.415     4.415   0.1% |
 Communicate:                                0.346     0.346   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.034     0.034   0.0% |
 XC 3D grid:                                 3.172     3.172   0.1% |
LCAO initialization:                        42.889     0.386   0.0% |
 LCAO eigensolver:                           3.925     0.001   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.019     0.019   0.0% |
  Distribute overlap matrix:                 0.099     0.099   0.0% |
  Orbital Layouts:                           0.226     0.226   0.0% |
  Potential matrix:                          3.529     3.529   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              37.562    37.562   0.8% |
 Set positions (LCAO WFS):                   1.016     0.232   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.512     0.512   0.0% |
  ST tci:                                    0.209     0.209   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.348     0.348   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                4644.862   254.251   5.3% |-|
 Davidson:                                3805.915   823.712  17.2% |------|
  Apply H:                                 360.897   351.479   7.3% |--|
   HMM T:                                    9.418     9.418   0.2% |
  Subspace diag:                           651.808     0.034   0.0% |
   calc_h_matrix:                          466.948   106.436   2.2% ||
    Apply H:                               360.511   351.050   7.3% |--|
     HMM T:                                  9.461     9.461   0.2% |
   diagonalize:                             10.442    10.442   0.2% |
   rotate_psi:                             174.384   174.384   3.6% ||
  calc. matrices:                         1374.240   650.869  13.6% |----|
   Apply H:                                723.371   704.514  14.7% |-----|
    HMM T:                                  18.857    18.857   0.4% |
  diagonalize:                             245.094   245.094   5.1% |-|
  rotate_psi:                              350.166   350.166   7.3% |--|
 Density:                                  335.373     0.006   0.0% |
  Atomic density matrices:                   1.242     1.242   0.0% |
  Mix:                                     136.227   136.227   2.8% ||
  Multipole moments:                         0.096     0.096   0.0% |
  Pseudo density:                          197.802   197.794   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              235.353     1.137   0.0% |
  Atomic:                                   41.220    22.233   0.5% |
   XC Correction:                           18.987    18.987   0.4% |
  Calculate atomic Hamiltonians:           112.269   112.269   2.3% ||
  Communicate:                               6.330     6.330   0.1% |
  Poisson:                                   0.774     0.774   0.0% |
  XC 3D grid:                               73.623    73.623   1.5% ||
 Orthonormalize:                            13.970     0.002   0.0% |
  calc_s_matrix:                             2.136     2.136   0.0% |
  inverse-cholesky:                          0.165     0.165   0.0% |
  projections:                               7.886     7.886   0.2% |
  rotate_psi_s:                              3.781     3.781   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      24.913    24.913   0.5% |
-------------------------------------------------------------------
Total:                                              4793.592 100.0%

Memory usage: 923.11 MiB
Date: Mon Mar 27 05:44:09 2023
