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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 04:37:13 2023
Arch:   x86_64
Pid:    59977
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: -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: 175.57 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

                                               
                                               
                                               
                                               
                               Au              
                          Au                   
                   Pd                          
             Pd     Au      Pd     Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PAu                
        Pd             Pd             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 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 Au     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 Au     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 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 Pd     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 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 04:38:56  -146.448713
iter:   2 04:39:28  -137.472714  -1.26  -1.20
iter:   3 04:39:59  -145.060221  -1.43  -1.26
iter:   4 04:40:31  -132.829356  -1.36  -1.23
iter:   5 04:41:02  -123.140382  -0.72  -1.32
iter:   6 04:41:34  -118.475528  -1.62  -1.64
iter:   7 04:42:05  -114.830419  -2.00  -1.75
iter:   8 04:42:37  -113.242408  -1.99  -1.83
iter:   9 04:43:08  -113.414596  -2.42  -1.97
iter:  10 04:43:40  -113.118292  -2.67  -2.03
iter:  11 04:44:11  -112.786089  -3.16  -2.09
iter:  12 04:44:43  -112.509855  -2.72  -2.16
iter:  13 04:45:15  -112.412478  -2.92  -2.33
iter:  14 04:45:47  -112.406702c -3.37  -2.46
iter:  15 04:46:18  -112.354322c -3.58  -2.56
iter:  16 04:46:49  -112.357344c -3.68  -2.66
iter:  17 04:47:20  -112.343198c -4.34  -2.72
iter:  18 04:47:51  -112.333117c -4.18  -2.75
iter:  19 04:48:23  -112.327211c -4.19  -2.87
iter:  20 04:48:55  -112.323417c -4.51  -3.00
iter:  21 04:49:27  -112.325669c -4.97  -3.14
iter:  22 04:49:58  -112.323286c -5.06  -3.15
iter:  23 04:50:30  -112.325976c -4.89  -3.32
iter:  24 04:51:02  -112.323352c -5.43  -3.23
iter:  25 04:51:33  -112.322340c -5.78  -3.45
iter:  26 04:52:05  -112.321916c -5.60  -3.60
iter:  27 04:52:36  -112.322071c -5.75  -3.71
iter:  28 04:53:08  -112.321628c -6.12  -3.89
iter:  29 04:53:39  -112.321564c -6.50  -3.95
iter:  30 04:54:11  -112.321932c -6.34  -4.00c
iter:  31 04:54:43  -112.321478c -6.77  -4.07c
iter:  32 04:55:14  -112.321450c -7.06  -4.45c
iter:  33 04:55:46  -112.321531c -7.43c -4.58c

Converged after 33 iterations.

Dipole moment: (2.138504, 0.217544, -0.082329) |e|*Ang

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

Kinetic:       -190.303835
Potential:      +23.172582
External:        +0.000000
XC:             +58.690929
Entropy (-ST):   -2.218498
Local:           -2.771958
--------------------------
Free energy:   -113.430780
Extrapolated:  -112.321531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.45901    1.45572
  0   291     -0.42577    1.31463
  0   292     -0.39917    1.19034
  0   293     -0.37435    1.06846

  1   290     -0.41509    1.26575
  1   291     -0.39995    1.19407
  1   292     -0.37134    1.05346
  1   293     -0.33718    0.88328


Fermi level: -0.36063

No gap

Forces in eV/Ang:
  0 Pd    0.16923    0.06111    0.53943
  1 Au   -0.06618   -0.12896   -0.23474
  2 Pd    0.00474    0.06933    0.11322
  3 Pd    0.27710   -0.04317    0.02421
  4 Pd   -0.32516    0.09715   -0.20014
  5 Pd   -0.06912   -0.01742   -0.16965
  6 Au   -0.03409    0.06222   -0.07708
  7 Pd   -0.28171   -0.20813    0.09922
  8 Pd    0.32173   -0.13598   -0.02535
  9 Pd    0.09900   -0.18807    0.10553
 10 Pd   -0.05273   -0.07435   -0.08035
 11 Pd    0.01411   -0.02714    0.03294
 12 Pd   -0.08559   -0.32657    0.01656
 13 Pd   -0.07884    0.17536   -0.09681
 14 Pd    0.03507   -0.16674    0.01335
 15 Pd    0.07815   -0.03021   -0.16545
 16 Pd   -0.19565   -0.22325   -0.28095
 17 Au    0.02600   -0.06289   -0.36190
 18 Pd    0.27924    0.02211    0.02494
 19 Pd    0.21409   -0.30006    0.31959
 20 Pd    0.21564    0.08628   -0.07726
 21 Pd   -0.11876   -0.18843   -0.07134
 22 Pd   -0.25764    0.15042   -0.13269
 23 Au   -0.10734    0.03794    0.46970
 24 Pd    0.07889    0.15208    0.08406
 25 Pd    0.02548   -0.19243    0.13891
 26 Pd   -0.04882    0.06226    0.06550
 27 Pd   -0.17752    0.12306   -0.29591
 28 Pd    0.16128    0.19068   -0.10055
 29 Pd    0.03325   -0.01449   -0.01054
 30 Pd   -0.22722    0.22019   -0.08505
 31 Pd    0.18017    0.23025   -0.23780
 32 Au   -0.00996   -0.00821   -0.07551
 33 Pd   -0.07346    0.16652   -0.16922
 34 Pd   -0.04809    0.15725   -0.19851
 35 Au    0.27568    0.02233    0.68605
 36 Pd   -0.17197    0.15194   -0.01128
 37 Au    0.02783    0.07493    0.32186
 38 Au   -0.08181    0.00956    0.01245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296571    0.006111   10.122957    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.067862    2.185316   10.045540    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587873    4.036987   10.899561    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820277    1.827526   10.890660    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247132    3.673400   11.687450    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477903    1.463732   11.690499    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.968487    3.303539   12.518981    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148892    1.078293   12.536611    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.722156    2.917351   13.343379    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905051    0.713930   13.356468    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376958    2.557145   14.157104    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588810    0.363655   14.168433    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065920    2.165555   14.986020    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271763    0.017536   14.974683    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796074    1.815169   15.804924    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595215    4.027034   15.787044    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.465250    1.443150   16.594719    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.282248    3.657396   16.586624    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204988    1.101317   17.444533    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993304    3.267311   17.473999    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916715    0.741365   18.253538    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678107    2.912105   18.254131    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.561635    0.381411   19.067220    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.371497    2.568374   19.127459    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877201    4.411631   10.077420    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666692    6.575391   10.082905    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377349    6.234492   10.894789    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056727    5.874204   11.677873    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.782855    5.514597   12.516634    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488140    5.127711   13.344861    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.154341    4.784810   14.156634    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.682161    6.617659   14.960584    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.868316    4.395602   14.976813    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374886    6.244918   15.786668    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.069671    5.877623   16.602963    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.794295    5.497762   17.510644    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.467618    5.144354   18.260136    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.179846    4.770285   19.112675    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.963715    6.961959   19.081735    ( 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 04:56:44  -121.101659  -1.46
iter:   2 04:57:16  -156.758988  -1.13  -1.75
iter:   3 04:57:48  -116.037496  -1.79  -1.42
iter:   4 04:58:20  -112.997684  -2.19  -2.01
iter:   5 04:58:52  -112.804244  -3.09  -2.32
iter:   6 04:59:23  -112.736883c -3.22  -2.42
iter:   7 04:59:55  -112.598594c -3.65  -2.46
iter:   8 05:00:27  -112.563993c -3.44  -2.67
iter:   9 05:01:00  -112.544888c -3.95  -2.84
iter:  10 05:01:33  -112.546728c -4.56  -3.02
iter:  11 05:02:14  -112.540998c -4.93  -3.04
iter:  12 05:02:55  -112.539359c -4.51  -3.14
iter:  13 05:03:36  -112.540168c -4.97  -3.35
iter:  14 05:04:17  -112.540858c -5.16  -3.33
iter:  15 05:04:57  -112.538772c -5.56  -3.47
iter:  16 05:05:37  -112.539334c -5.19  -3.56
iter:  17 05:06:19  -112.537957c -5.65  -3.72
iter:  18 05:07:03  -112.538147c -5.93  -3.78
iter:  19 05:07:46  -112.537957c -6.33  -3.96
iter:  20 05:08:29  -112.538219c -6.48  -4.04c
iter:  21 05:09:13  -112.537857c -6.52  -4.01c
iter:  22 05:09:56  -112.538042c -6.68  -4.20c
iter:  23 05:10:38  -112.537839c -7.02  -4.29c
iter:  24 05:11:21  -112.537993c -7.17  -4.35c
iter:  25 05:12:03  -112.537956c -7.20  -4.43c
iter:  26 05:12:47  -112.538024c -7.38  -4.58c
iter:  27 05:13:29  -112.537963c -7.50c -4.59c

Converged after 27 iterations.

Dipole moment: (1.602269, -0.643198, 0.017014) |e|*Ang

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

Kinetic:       -197.613549
Potential:      +29.397739
External:        +0.000000
XC:             +59.558215
Entropy (-ST):   -2.214500
Local:           -2.773119
--------------------------
Free energy:   -113.645212
Extrapolated:  -112.537963

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.46748    1.45527
  0   291     -0.43280    1.30762
  0   292     -0.41279    1.21448
  0   293     -0.38226    1.06512

  1   290     -0.42329    1.26395
  1   291     -0.40987    1.20048
  1   292     -0.37988    1.05323
  1   293     -0.34632    0.88601


Fermi level: -0.36922

No gap

Forces in eV/Ang:
  0 Pd    0.11797    0.03804    0.28038
  1 Au    0.06002   -0.05613    0.00334
  2 Pd   -0.02063    0.02745    0.03763
  3 Pd    0.04609   -0.00442    0.03863
  4 Pd   -0.08354   -0.01832   -0.14038
  5 Pd   -0.04879    0.00904   -0.13458
  6 Au   -0.08561   -0.04099   -0.06160
  7 Pd   -0.04442    0.07015    0.03254
  8 Pd    0.03623   -0.05355   -0.00594
  9 Pd    0.05090    0.06687   -0.04898
 10 Pd    0.01489   -0.02113   -0.14014
 11 Pd    0.01210   -0.01652   -0.10275
 12 Pd    0.03125   -0.01736   -0.09148
 13 Pd   -0.01827   -0.03994   -0.03506
 14 Pd   -0.01097    0.07351   -0.09655
 15 Pd   -0.05703    0.05483   -0.02590
 16 Pd    0.03405    0.02438   -0.00410
 17 Au    0.03558   -0.03086    0.13479
 18 Pd    0.05983   -0.01902    0.10465
 19 Pd    0.03909    0.01569    0.13533
 20 Pd    0.08201   -0.01563   -0.01447
 21 Pd    0.06066   -0.06284   -0.06588
 22 Pd   -0.06737    0.02209   -0.07645
 23 Au   -0.05202    0.09669    0.05825
 24 Pd    0.03310   -0.00809    0.07997
 25 Pd    0.08104   -0.00739    0.06767
 26 Pd   -0.04248    0.05391    0.01853
 27 Pd   -0.16974   -0.07097   -0.09412
 28 Pd   -0.00801    0.00996    0.04957
 29 Pd    0.01319   -0.03137    0.00188
 30 Pd   -0.01281    0.04394   -0.15884
 31 Pd   -0.03374   -0.07813    0.03626
 32 Au    0.01905    0.03862    0.10231
 33 Pd   -0.06064   -0.03805   -0.03442
 34 Pd    0.08254   -0.02213    0.01929
 35 Au    0.02948   -0.00345    0.22671
 36 Pd    0.10032   -0.03582   -0.03498
 37 Au   -0.08062    0.01735   -0.01303
 38 Au   -0.13972    0.02777   -0.05383

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313688    0.011752   10.166190    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.073744    2.176272   10.041577    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585516    4.041526   10.906121    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.830882    1.826200   10.895686    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.231198    3.673033   11.667103    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470839    1.464480   11.671404    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957711    3.299838   12.510252    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138400    1.082740   12.542308    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732422    2.908482   13.342205    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912919    0.718361   13.352625    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377743    2.553261   14.139009    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590505    0.361195   14.156871    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068034    2.157435   14.975490    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268135    0.016061   14.968732    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795425    1.820782   15.793733    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589909    4.032969   15.780904    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.465653    1.441893   16.589017    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.286946    3.652573   16.595875    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217261    1.099474   17.457395    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001910    3.263599   17.495965    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.930434    0.741116   18.250389    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683088    2.901162   18.245001    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548871    0.386820   19.055700    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.363342    2.580534   19.143080    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882587    4.413496   10.088455    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676766    6.570943   10.093501    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371410    6.242034   10.898199    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033322    5.868080   11.661228    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.784900    5.519317   12.520640    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490319    5.123726   13.344887    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.148605    4.794104   14.136237    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.681508    6.612677   14.960465    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.870388    4.400025   14.987533    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366338    6.243502   15.779448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.078557    5.877920   16.601563    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.802906    5.497768   17.550241    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476311    5.142932   18.255782    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.170811    4.773731   19.117107    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.945644    6.965426   19.075588    ( 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 05:14:34  -115.751105  -2.07
iter:   2 05:15:16  -139.098814  -1.45  -1.96
iter:   3 05:15:58  -114.900148  -2.06  -1.54
iter:   4 05:16:40  -112.721526  -2.54  -2.15
iter:   5 05:17:23  -112.625864  -3.28  -2.68
iter:   6 05:18:05  -112.615580c -3.95  -2.87
iter:   7 05:18:48  -112.606550c -4.42  -2.98
iter:   8 05:19:31  -112.598842c -4.25  -3.07
iter:   9 05:20:14  -112.599785c -4.88  -3.24
iter:  10 05:20:56  -112.596040c -5.00  -3.27
iter:  11 05:21:39  -112.595281c -5.22  -3.47
iter:  12 05:22:21  -112.595081c -5.35  -3.65
iter:  13 05:23:04  -112.595618c -5.64  -3.70
iter:  14 05:23:47  -112.594975c -6.00  -3.86
iter:  15 05:24:29  -112.595039c -5.94  -3.79
iter:  16 05:25:12  -112.595314c -6.19  -4.07c
iter:  17 05:25:55  -112.594741c -6.45  -4.02c
iter:  18 05:26:39  -112.594811c -6.61  -4.21c
iter:  19 05:27:23  -112.594803c -6.90  -4.35c
iter:  20 05:28:07  -112.594745c -7.05  -4.43c
iter:  21 05:28:51  -112.594817c -7.49c -4.53c

Converged after 21 iterations.

Dipole moment: (1.410171, -0.777221, 0.033923) |e|*Ang

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

Kinetic:       -197.514958
Potential:      +29.224033
External:        +0.000000
XC:             +59.585528
Entropy (-ST):   -2.206154
Local:           -2.786343
--------------------------
Free energy:   -113.697894
Extrapolated:  -112.594817

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.47374    1.45347
  0   291     -0.44029    1.31114
  0   292     -0.42055    1.21951
  0   293     -0.38982    1.06934

  1   290     -0.43157    1.27127
  1   291     -0.41409    1.18855
  1   292     -0.38621    1.05136
  1   293     -0.35506    0.89607


Fermi level: -0.37593

No gap

Forces in eV/Ang:
  0 Pd    0.07608   -0.00485    0.07949
  1 Au    0.08828   -0.01912    0.01228
  2 Pd   -0.03226    0.01095   -0.00707
  3 Pd   -0.02817    0.02435   -0.01299
  4 Pd   -0.00872   -0.04556   -0.12691
  5 Pd   -0.01748    0.00843   -0.10159
  6 Au   -0.01355    0.02121    0.02743
  7 Pd    0.02596    0.04844    0.04150
  8 Pd   -0.07304    0.03600   -0.00173
  9 Pd   -0.01811    0.04905   -0.01204
 10 Pd    0.03110    0.03631    0.00099
 11 Pd    0.01116    0.01836   -0.04414
 12 Pd    0.00810    0.07204    0.00878
 13 Pd   -0.00450   -0.04687    0.00486
 14 Pd   -0.01796    0.03728   -0.06015
 15 Pd    0.00579    0.01450    0.02286
 16 Pd    0.07505    0.04055   -0.01019
 17 Au    0.05077   -0.03653   -0.01699
 18 Pd    0.01606   -0.00122    0.04289
 19 Pd   -0.01171    0.05184    0.04322
 20 Pd   -0.00774   -0.03747   -0.01902
 21 Pd    0.07076    0.01456   -0.04979
 22 Pd    0.02524   -0.01560   -0.03633
 23 Au   -0.03718    0.02749    0.01294
 24 Pd    0.02456   -0.03444    0.04946
 25 Pd    0.06193    0.02864    0.03049
 26 Pd   -0.03366    0.00669   -0.03287
 27 Pd   -0.07395   -0.09163   -0.01587
 28 Pd   -0.07364   -0.03193    0.07298
 29 Pd   -0.01659   -0.00041   -0.01151
 30 Pd    0.03260   -0.05609   -0.00854
 31 Pd   -0.05603   -0.04048    0.06745
 32 Au   -0.04211   -0.00656    0.03622
 33 Pd    0.04048   -0.05523   -0.03759
 34 Pd    0.02524   -0.05779    0.00247
 35 Au   -0.00028   -0.00307    0.11061
 36 Pd    0.07198   -0.03722   -0.02503
 37 Au   -0.04711    0.02729   -0.02054
 38 Au   -0.13500    0.04749   -0.01267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.332488    0.013643   10.198452    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.087926    2.168986   10.039481    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580053    4.045428   10.908564    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.833403    1.828829   10.895782    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.220949    3.667310   11.639450    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465117    1.465779   11.648200    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.951662    3.302324   12.510418    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135547    1.089095   12.551385    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728764    2.909218   13.341277    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914051    0.725016   13.350681    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381980    2.556420   14.132064    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592867    0.362733   14.146811    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069022    2.161633   14.973324    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265383    0.010605   14.966353    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792961    1.826357   15.781258    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589766    4.036801   15.780345    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474630    1.444974   16.582550    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.296244    3.644912   16.592693    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226826    1.098900   17.468341    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005465    3.266654   17.513258    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.936345    0.736495   18.245703    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693842    2.897494   18.233833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545390    0.388024   19.045013    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.353962    2.589134   19.155390    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888868    4.410752   10.100366    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689534    6.571520   10.103085    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.363935    6.246273   10.895285    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012580    5.853938   11.650007    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776602    5.518335   12.531577    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489008    5.122139   13.343105    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.148942    4.791492   14.127059    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.675051    6.607535   14.967702    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.864856    4.400502   14.995690    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368509    6.236752   15.769666    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084778    5.871287   16.599308    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.808790    5.497563   17.587364    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487949    5.138649   18.250514    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.161133    4.779701   19.119096    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.918865    6.973646   19.071760    ( 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 05:29:59  -113.248041  -2.33
iter:   2 05:30:44  -120.407548  -2.10  -2.31
iter:   3 05:31:30  -112.974517  -2.57  -1.81
iter:   4 05:32:16  -112.641606  -3.24  -2.50
iter:   5 05:33:01  -112.639008  -3.93  -3.05
iter:   6 05:33:47  -112.630910c -4.54  -3.06
iter:   7 05:34:32  -112.632722c -4.65  -3.25
iter:   8 05:35:16  -112.627394c -4.83  -3.26
iter:   9 05:36:01  -112.628299c -5.33  -3.54
iter:  10 05:36:45  -112.626976c -5.44  -3.59
iter:  11 05:37:30  -112.627067c -5.57  -3.59
iter:  12 05:38:15  -112.626854c -5.84  -3.83
iter:  13 05:39:00  -112.627087c -5.99  -3.86
iter:  14 05:39:45  -112.626702c -6.39  -4.05c
iter:  15 05:40:30  -112.626801c -6.34  -4.01c
iter:  16 05:41:16  -112.626620c -6.71  -4.23c
iter:  17 05:42:00  -112.626863c -6.77  -4.29c
iter:  18 05:42:45  -112.626690c -7.02  -4.24c
iter:  19 05:43:28  -112.626752c -7.20  -4.47c
iter:  20 05:44:13  -112.626721c -7.42c -4.52c

Converged after 20 iterations.

Dipole moment: (1.123189, -1.020238, 0.063671) |e|*Ang

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

Kinetic:       -197.600881
Potential:      +29.260891
External:        +0.000000
XC:             +59.569196
Entropy (-ST):   -2.196264
Local:           -2.757795
--------------------------
Free energy:   -113.724853
Extrapolated:  -112.626721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.47933    1.45116
  0   291     -0.44648    1.31123
  0   292     -0.42678    1.21976
  0   293     -0.39678    1.07330

  1   290     -0.43832    1.27394
  1   291     -0.41672    1.17141
  1   292     -0.39232    1.05107
  1   293     -0.36370    0.90826


Fermi level: -0.38210

No gap

Forces in eV/Ang:
  0 Pd    0.04841   -0.03289   -0.03894
  1 Au    0.07338    0.00257    0.01361
  2 Pd   -0.02268    0.00049   -0.01432
  3 Pd   -0.03573    0.02238   -0.02919
  4 Pd    0.01741   -0.04853   -0.06508
  5 Pd    0.00766    0.00066   -0.00694
  6 Au   -0.01053    0.00397    0.02708
  7 Pd    0.02502    0.00692    0.03872
  8 Pd   -0.03247    0.04636   -0.00099
  9 Pd   -0.05094   -0.00699    0.03453
 10 Pd   -0.02289    0.02415   -0.01605
 11 Pd    0.01273    0.03065   -0.02082
 12 Pd    0.00503    0.00252    0.05404
 13 Pd   -0.00644   -0.00141    0.01825
 14 Pd    0.00645   -0.02912    0.01856
 15 Pd    0.00429    0.00404    0.01541
 16 Pd    0.04295   -0.00259   -0.00758
 17 Au    0.02270   -0.01304    0.00514
 18 Pd   -0.01997   -0.01407    0.01939
 19 Pd    0.00391    0.03196    0.01211
 20 Pd   -0.01109   -0.02016   -0.03515
 21 Pd    0.01902    0.01672   -0.03807
 22 Pd    0.01998   -0.01445   -0.04470
 23 Au    0.00177    0.00795   -0.02597
 24 Pd    0.01973   -0.01070    0.00523
 25 Pd    0.00676    0.02086    0.02260
 26 Pd   -0.00340   -0.01419   -0.03548
 27 Pd   -0.01274   -0.02162    0.02188
 28 Pd   -0.04513    0.00993    0.03283
 29 Pd   -0.01406    0.02162   -0.02729
 30 Pd   -0.00454   -0.03703   -0.00140
 31 Pd   -0.02730   -0.00203    0.04838
 32 Au    0.00341   -0.00869    0.06039
 33 Pd    0.05887    0.00619   -0.03607
 34 Pd    0.00626   -0.01432    0.01484
 35 Au   -0.03842    0.01199    0.02847
 36 Pd    0.02584   -0.00974   -0.03144
 37 Au   -0.01989   -0.00569   -0.01587
 38 Au   -0.06008    0.03692    0.01199

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346682    0.010453   10.208289    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.102370    2.165982   10.039778    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575207    4.047257   10.908336    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.831134    1.832331   10.892485    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.217882    3.659282   11.620186    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463617    1.466262   11.638381    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947128    3.303145   12.512870    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136249    1.091806   12.560062    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725434    2.914342   13.340688    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908546    0.725913   13.354701    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379863    2.559886   14.125442    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595496    0.366989   14.139873    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070068    2.161220   14.978895    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263122    0.009217   14.967263    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793222    1.824113   15.779184    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589782    4.039071   15.781144    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482494    1.444726   16.578455    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.302452    3.640362   16.593042    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228765    1.096600   17.475611    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008555    3.270697   17.523020    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.938644    0.732680   18.239030    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699623    2.896984   18.224314    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544978    0.387390   19.034233    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.350482    2.594152   19.158071    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894110    4.409162   10.105798    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695135    6.573532   10.110403    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360652    6.246538   10.890224    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.001979    5.846790   11.647284    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768863    5.520530   12.539232    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487091    5.124168   13.338841    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.147112    4.787434   14.121584    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669934    6.605789   14.975714    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.864184    4.399996   15.007433    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375919    6.236079   15.760816    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088322    5.868006   16.600164    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.806728    5.499227   17.607637    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.495286    5.136356   18.244194    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.154752    4.781060   19.118715    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.901090    6.981353   19.071651    ( 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 05:45:19  -112.694388  -2.74
iter:   2 05:46:04  -112.788777  -3.34  -2.81
iter:   3 05:46:43  -112.739994c -3.64  -2.66
iter:   4 05:47:22  -112.644179c -4.17  -2.68
iter:   5 05:48:04  -112.641477c -4.83  -3.32
iter:   6 05:48:44  -112.640070c -4.91  -3.43
iter:   7 05:49:24  -112.639761c -5.13  -3.58
iter:   8 05:50:03  -112.639735c -5.49  -3.74
iter:   9 05:50:43  -112.639894c -5.75  -3.89
iter:  10 05:51:23  -112.639462c -5.96  -3.98
iter:  11 05:52:02  -112.640078c -6.16  -3.83
iter:  12 05:52:42  -112.639644c -6.29  -4.04c
iter:  13 05:53:21  -112.639649c -6.52  -4.24c
iter:  14 05:53:59  -112.639566c -6.85  -4.39c
iter:  15 05:54:39  -112.639569c -7.07  -4.45c
iter:  16 05:55:18  -112.639520c -7.24  -4.52c
iter:  17 05:55:58  -112.639669c -7.33  -4.56c
iter:  18 05:56:38  -112.639542c -7.67c -4.53c

Converged after 18 iterations.

Dipole moment: (1.249954, -1.239167, 0.090765) |e|*Ang

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

Kinetic:       -197.259657
Potential:      +28.955479
External:        +0.000000
XC:             +59.511034
Entropy (-ST):   -2.191026
Local:           -2.750884
--------------------------
Free energy:   -113.735055
Extrapolated:  -112.639542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.48180    1.44934
  0   291     -0.44893    1.30907
  0   292     -0.43017    1.22200
  0   293     -0.39985    1.07402

  1   290     -0.44143    1.27480
  1   291     -0.41660    1.15661
  1   292     -0.39515    1.05060
  1   293     -0.36885    0.91931


Fermi level: -0.38502

No gap

Forces in eV/Ang:
  0 Pd    0.02236   -0.02029   -0.04331
  1 Au    0.03382    0.00148    0.00706
  2 Pd   -0.00308   -0.00453   -0.00642
  3 Pd   -0.00617    0.00277    0.00509
  4 Pd    0.01778   -0.02557   -0.02487
  5 Pd    0.00603   -0.01179    0.01631
  6 Au    0.00985    0.00270    0.04376
  7 Pd    0.00164   -0.00806   -0.00211
  8 Pd   -0.03758    0.02429   -0.00306
  9 Pd   -0.01042   -0.00502    0.02406
 10 Pd   -0.01539    0.02457   -0.00046
 11 Pd   -0.00811    0.02018   -0.01957
 12 Pd   -0.00092   -0.00051    0.04858
 13 Pd   -0.01090   -0.00243    0.02244
 14 Pd    0.01854   -0.02333    0.01587
 15 Pd    0.02026    0.00503   -0.00082
 16 Pd    0.01853    0.00232   -0.00940
 17 Au    0.00100    0.00384   -0.01590
 18 Pd   -0.02132    0.00060    0.01189
 19 Pd   -0.00283   -0.00272    0.00496
 20 Pd   -0.00691   -0.00744   -0.01923
 21 Pd   -0.00049    0.01092   -0.01414
 22 Pd    0.00312   -0.00345   -0.03069
 23 Au    0.00489   -0.00239   -0.02922
 24 Pd    0.00565    0.00428    0.00102
 25 Pd   -0.00803    0.00939    0.02049
 26 Pd    0.00520   -0.00685   -0.02006
 27 Pd    0.02416    0.01205    0.01170
 28 Pd   -0.02860   -0.00413    0.01758
 29 Pd   -0.00357    0.02340   -0.02615
 30 Pd   -0.00234   -0.02223    0.00944
 31 Pd   -0.00226   -0.00925    0.02549
 32 Au    0.00193   -0.02013    0.01833
 33 Pd    0.03397   -0.00125   -0.03034
 34 Pd   -0.01207   -0.00422    0.01009
 35 Au   -0.02038    0.01513    0.00628
 36 Pd   -0.01964    0.01358   -0.03428
 37 Au    0.00856   -0.00544    0.00178
 38 Au   -0.01755    0.01734    0.03733

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356194    0.006875   10.208712    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.112947    2.164466   10.040802    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572850    4.047555   10.907743    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.830062    1.833892   10.892572    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.218392    3.652632   11.608125    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463377    1.464780   11.635574    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946274    3.303632   12.519683    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136174    1.092264   12.563079    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718925    2.919116   13.339956    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905819    0.726285   13.359023    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377281    2.564600   14.121962    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595284    0.371227   14.133556    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070519    2.161094   14.987004    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260520    0.007853   14.970482    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795857    1.820808   15.779514    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592393    4.041122   15.781012    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488335    1.445334   16.575408    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.305233    3.638918   16.591556    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.227170    1.095838   17.480948    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009563    3.271741   17.528680    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.939266    0.730069   18.233797    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702311    2.897767   18.218249    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544590    0.386937   19.025259    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.349250    2.596494   19.155679    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.897117    4.409134   10.108842    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.696924    6.575486   10.116700    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.359712    6.246244   10.885708    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.999992    5.845161   11.646853    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761782    5.520600   12.545107    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486018    5.127942   13.333579    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.146119    4.783114   14.119657    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.667486    6.603036   14.982552    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.864101    4.397150   15.014867    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382852    6.235042   15.752828    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088529    5.865879   16.601921    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.803656    5.501948   17.618455    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.495908    5.137218   18.236633    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.152996    4.781126   19.118921    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.890634    6.986901   19.076586    ( 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 05:57:37  -112.655493  -3.04
iter:   2 05:58:18  -112.677208  -3.89  -3.16
iter:   3 05:58:58  -112.661852c -4.24  -2.99
iter:   4 05:59:37  -112.646925c -4.76  -3.02
iter:   5 06:00:17  -112.646447c -5.19  -3.53
iter:   6 06:00:57  -112.645928c -5.22  -3.60
iter:   7 06:01:37  -112.645859c -5.44  -3.74
iter:   8 06:02:17  -112.645989c -5.85  -3.90
iter:   9 06:02:57  -112.645656c -6.02  -4.01c
iter:  10 06:03:38  -112.646106c -6.11  -3.80
iter:  11 06:04:17  -112.645877c -6.40  -4.11c
iter:  12 06:04:58  -112.645787c -6.63  -4.28c
iter:  13 06:05:38  -112.645761c -6.90  -4.40c
iter:  14 06:06:18  -112.645711c -7.07  -4.55c
iter:  15 06:06:58  -112.645650c -7.22  -4.69c
iter:  16 06:07:37  -112.645802c -7.58c -4.69c

Converged after 16 iterations.

Dipole moment: (1.472813, -1.325538, 0.103211) |e|*Ang

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

Kinetic:       -196.940971
Potential:      +28.670556
External:        +0.000000
XC:             +59.468018
Entropy (-ST):   -2.188220
Local:           -2.749295
--------------------------
Free energy:   -113.739912
Extrapolated:  -112.645802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.48212    1.44685
  0   291     -0.44943    1.30708
  0   292     -0.43122    1.22247
  0   293     -0.40094    1.07474

  1   290     -0.44190    1.27259
  1   291     -0.41551    1.14665
  1   292     -0.39598    1.05002
  1   293     -0.37094    0.92503


Fermi level: -0.38597

No gap

Forces in eV/Ang:
  0 Pd    0.00837   -0.00555   -0.03107
  1 Au    0.00453    0.00399    0.00324
  2 Pd    0.00779   -0.00595   -0.00015
  3 Pd    0.01020   -0.00356    0.01520
  4 Pd    0.01853   -0.00667   -0.00631
  5 Pd    0.00860   -0.01010    0.01488
  6 Au   -0.00515   -0.00763    0.01278
  7 Pd   -0.00755   -0.00240    0.00104
  8 Pd   -0.00316    0.01152    0.00119
  9 Pd   -0.00799   -0.00792    0.01753
 10 Pd   -0.00735    0.00788   -0.01250
 11 Pd    0.00184    0.00640   -0.01559
 12 Pd   -0.00679   -0.02583    0.01988
 13 Pd   -0.00839    0.00236    0.00639
 14 Pd    0.01580   -0.01110    0.00531
 15 Pd    0.01010    0.00267   -0.02024
 16 Pd    0.00122    0.00358   -0.01883
 17 Au   -0.00736    0.01266   -0.00736
 18 Pd   -0.01569    0.00065    0.01478
 19 Pd   -0.00460   -0.01494    0.00527
 20 Pd   -0.00053    0.00355   -0.01252
 21 Pd   -0.00685    0.00496   -0.00651
 22 Pd   -0.00537    0.00121   -0.02200
 23 Au    0.00323    0.00375   -0.02391
 24 Pd   -0.00343    0.00209    0.00320
 25 Pd   -0.00582   -0.00302    0.01668
 26 Pd    0.01134   -0.00794   -0.01201
 27 Pd    0.02118    0.01280    0.00234
 28 Pd   -0.00615    0.00477    0.01168
 29 Pd    0.00124    0.00619   -0.02433
 30 Pd   -0.00454    0.00118   -0.00884
 31 Pd    0.00022   -0.00674    0.00172
 32 Au    0.00284   -0.00780    0.01510
 33 Pd    0.01354    0.00117   -0.03040
 34 Pd   -0.00515    0.00206    0.01278
 35 Au   -0.02225    0.01119   -0.00500
 36 Pd   -0.00923    0.01049   -0.02534
 37 Au    0.00545   -0.00513    0.00148
 38 Au    0.00287    0.00592    0.03319

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.028    19.028   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.866    81.866   1.5% ||
Hamiltonian:                                13.395     0.083   0.0% |
 Atomic:                                     2.897     1.860   0.0% |
  XC Correction:                             1.037     1.037   0.0% |
 Calculate atomic Hamiltonians:              5.998     5.998   0.1% |
 Communicate:                                0.496     0.496   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 3.875     3.875   0.1% |
LCAO initialization:                        61.526     0.601   0.0% |
 LCAO eigensolver:                           5.737     0.014   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.355     0.355   0.0% |
  Potential matrix:                          5.268     5.268   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              53.671    53.671   1.0% |
 Set positions (LCAO WFS):                   1.517     0.307   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.778     0.778   0.0% |
  ST tci:                                    0.331     0.331   0.0% |
  mktci:                                     0.100     0.100   0.0% |
PWDescriptor:                                0.515     0.515   0.0% |
Redistribute:                                0.108     0.108   0.0% |
SCF-cycle:                                5231.086   140.033   2.6% ||
 Davidson:                                4413.810   850.708  15.6% |-----|
  Apply H:                                 438.856   429.238   7.9% |--|
   HMM T:                                    9.618     9.618   0.2% |
  Subspace diag:                           733.916     0.039   0.0% |
   calc_h_matrix:                          537.126   115.396   2.1% ||
    Apply H:                               421.730   411.775   7.6% |--|
     HMM T:                                  9.954     9.954   0.2% |
   diagonalize:                             14.428    14.428   0.3% |
   rotate_psi:                             182.323   182.323   3.4% ||
  calc. matrices:                         1591.408   717.270  13.2% |----|
   Apply H:                                874.138   854.683  15.7% |-----|
    HMM T:                                  19.455    19.455   0.4% |
  diagonalize:                             427.604   427.604   7.9% |--|
  rotate_psi:                              371.319   371.319   6.8% |--|
 Density:                                  409.955     0.008   0.0% |
  Atomic density matrices:                   1.390     1.390   0.0% |
  Mix:                                     172.463   172.463   3.2% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          235.979   235.971   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              251.225     1.575   0.0% |
  Atomic:                                   32.739    10.666   0.2% |
   XC Correction:                           22.072    22.072   0.4% |
  Calculate atomic Hamiltonians:           131.121   131.121   2.4% ||
  Communicate:                               3.632     3.632   0.1% |
  Poisson:                                   0.880     0.880   0.0% |
  XC 3D grid:                               81.278    81.278   1.5% ||
 Orthonormalize:                            16.064     0.003   0.0% |
  calc_s_matrix:                             2.461     2.461   0.0% |
  inverse-cholesky:                          0.292     0.292   0.0% |
  projections:                               9.214     9.214   0.2% |
  rotate_psi_s:                              4.093     4.093   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.176    30.176   0.6% |
-------------------------------------------------------------------
Total:                                              5437.702 100.0%

Memory usage: 922.13 MiB
Date: Mon Mar 27 06:07:51 2023
