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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 03:48:14 2023
Arch:   x86_64
Pid:    67840
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 178.37 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 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 03:50:10  -145.129287
iter:   2 03:50:52  -137.930123  -1.28  -1.20
iter:   3 03:51:34  -145.905325  -1.48  -1.25
iter:   4 03:52:16  -130.024834  -1.45  -1.22
iter:   5 03:52:59  -121.924796  -0.71  -1.32
iter:   6 03:53:44  -117.505435  -1.58  -1.62
iter:   7 03:54:29  -114.627365  -2.10  -1.76
iter:   8 03:55:14  -113.683845  -1.81  -1.83
iter:   9 03:56:00  -112.825738  -2.44  -1.95
iter:  10 03:56:44  -112.145956  -2.62  -2.01
iter:  11 03:57:26  -112.061593  -2.86  -2.11
iter:  12 03:58:07  -111.907722c -3.35  -2.22
iter:  13 03:58:51  -111.786243c -3.06  -2.28
iter:  14 03:59:32  -112.041201c -3.13  -2.45
iter:  15 04:00:14  -111.765915c -3.49  -2.36
iter:  16 04:00:57  -111.653178  -3.54  -2.55
iter:  17 04:01:38  -111.642919c -3.84  -2.91
iter:  18 04:02:18  -111.642289c -4.43  -3.02
iter:  19 04:03:03  -111.639359c -4.74  -3.10
iter:  20 04:03:48  -111.638008c -4.55  -3.14
iter:  21 04:04:33  -111.639628c -5.00  -3.19
iter:  22 04:05:16  -111.635651c -5.25  -3.26
iter:  23 04:06:01  -111.635747c -5.84  -3.53
iter:  24 04:06:45  -111.636145c -5.68  -3.60
iter:  25 04:07:29  -111.635905c -5.92  -3.68
iter:  26 04:08:13  -111.635667c -6.17  -3.82
iter:  27 04:08:58  -111.636760c -6.39  -3.88
iter:  28 04:09:43  -111.635773c -6.35  -3.75
iter:  29 04:10:27  -111.635663c -6.36  -4.04c
iter:  30 04:11:11  -111.635610c -6.81  -4.19c
iter:  31 04:11:55  -111.635520c -6.93  -4.25c
iter:  32 04:12:39  -111.635436c -7.19  -4.32c
iter:  33 04:13:24  -111.636044c -6.97  -4.38c
iter:  34 04:14:08  -111.635455c -7.05  -4.06c
iter:  35 04:14:52  -111.635474c -7.60c -4.52c

Converged after 35 iterations.

Dipole moment: (1.233534, 2.039606, -0.249883) |e|*Ang

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

Kinetic:       -183.066487
Potential:      +21.562993
External:        +0.000000
XC:             +53.504068
Entropy (-ST):   -2.116158
Local:           -2.577970
--------------------------
Free energy:   -112.693553
Extrapolated:  -111.635474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44749    1.50055
  0   288     -0.43025    1.43323
  0   289     -0.39938    1.29997
  0   290     -0.37273    1.17445

  1   287     -0.39812    1.29424
  1   288     -0.39314    1.27131
  1   289     -0.36684    1.14577
  1   290     -0.33926    1.00889


Fermi level: -0.33748

No gap

Forces in eV/Ang:
  0 Au    0.08874    0.00423    0.13639
  1 Pd    0.24757    0.00686    0.31247
  2 Pd   -0.16192    0.07609    0.05397
  3 Pd   -0.01126    0.10622    0.13166
  4 Au   -0.10710   -0.05248   -0.75480
  5 Pd   -0.24559   -0.04518   -0.18089
  6 Pd    0.21419   -0.07258   -0.11407
  7 Pd    0.03307   -0.03450    0.13310
  8 Pd    0.01431   -0.06191    0.03886
  9 Pd    0.06752    0.05764   -0.12489
 10 Pd   -0.17393   -0.25774    0.24466
 11 Pd    0.01381    0.24295   -0.20094
 12 Pd   -0.02458   -0.08711   -0.03027
 13 Pd    0.01204    0.25838   -0.24033
 14 Pd   -0.00399    0.30093   -0.09214
 15 Pd   -0.02033   -0.36176   -0.10629
 16 Pd   -0.01189    0.23753   -0.30983
 17 Pd    0.02613   -0.32775    0.07792
 18 Pd    0.24103    0.42231    0.08245
 19 Pd    0.06406   -0.29182    0.22443
 20 Pd    0.15353    0.22452    0.16824
 21 Pd   -0.11660   -0.13334   -0.07820
 22 Pd   -0.26558    0.10069    0.10661
 23 Au    0.03975    0.28545    0.25354
 24 Pd    0.03042   -0.12697    0.27477
 25 Pd    0.15870   -0.04596    0.16449
 26 Pd   -0.13759    0.18269    0.00677
 27 Pd   -0.03094    0.01704   -0.28136
 28 Pd   -0.04974   -0.08784   -0.07971
 29 Pd   -0.20120   -0.06505   -0.20800
 30 Au    0.19008   -0.09285   -0.12245
 31 Au   -0.12171    0.15628   -0.32281
 32 Pd    0.09875   -0.32909   -0.30883
 33 Au   -0.15265    0.13823    0.13677
 34 Au    0.02637   -0.09985    0.11208
 35 Au    0.31255   -0.18722    0.81398
 36 Pd    0.02374   -0.04423    0.08956
 37 Pd   -0.15686   -0.07933   -0.19374
 38 Au   -0.06230    0.06830    0.19306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.288522    0.000423   10.082653    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099237    2.198897   10.100261    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571208    4.037663   10.893636    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791441    1.842465   10.901405    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.268938    3.658438   11.631984    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460257    1.460957   11.689375    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.993315    3.290060   12.515283    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180370    1.095656   12.539999    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691414    2.924758   13.349800    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901903    0.738501   13.333425    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364838    2.538806   14.189605    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588781    0.390664   14.145046    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072022    2.189501   14.981338    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280852    0.025838   14.960331    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792168    1.861935   15.794375    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585366    3.993878   15.792960    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483627    1.489228   16.591831    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282260    3.630911   16.630607    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201167    1.141337   17.450285    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978301    3.268135   17.464483    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910504    0.755189   18.278088    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678323    2.917614   18.253444    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560841    0.376437   19.091151    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.386206    2.593125   19.105844    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872354    4.383726   10.096491    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680014    6.590039   10.085462    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.368473    6.246534   10.888916    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.071385    5.863601   11.679328    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.761753    5.486744   12.518718    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.464695    5.122655   13.325114    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.196072    4.753507   14.152894    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.651973    6.610263   14.952083    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.879187    4.363514   14.953482    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.366966    6.242089   15.817266    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.077117    5.851912   16.634023    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.797983    5.476807   17.523438    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.487189    5.124737   18.270220    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161377    4.754858   19.061115    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.965666    6.967833   19.099795    ( 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 04:15:58  -124.959510  -1.39
iter:   2 04:16:42  -183.151892  -0.83  -1.65
iter:   3 04:17:25  -118.839672  -1.52  -1.28
iter:   4 04:18:10  -112.973962  -2.03  -1.89
iter:   5 04:18:54  -112.229401  -2.67  -2.25
iter:   6 04:19:38  -112.007164  -2.80  -2.41
iter:   7 04:20:22  -112.055583c -3.34  -2.55
iter:   8 04:21:06  -111.924262c -3.85  -2.51
iter:   9 04:21:51  -111.907669c -3.59  -2.75
iter:  10 04:22:33  -111.900614c -4.23  -2.91
iter:  11 04:23:17  -111.895631c -4.60  -2.99
iter:  12 04:24:01  -111.893491c -4.68  -3.10
iter:  13 04:24:44  -111.902025c -4.70  -3.17
iter:  14 04:25:28  -111.892651c -4.82  -3.14
iter:  15 04:26:11  -111.891115c -5.26  -3.26
iter:  16 04:26:56  -111.891126c -5.13  -3.51
iter:  17 04:27:39  -111.891171c -5.50  -3.75
iter:  18 04:28:23  -111.891345c -5.86  -3.85
iter:  19 04:29:08  -111.891007c -6.31  -3.89
iter:  20 04:29:52  -111.890998c -6.41  -3.99
iter:  21 04:30:35  -111.891365c -6.59  -4.06c
iter:  22 04:31:19  -111.890889c -6.47  -3.96
iter:  23 04:32:04  -111.890952c -6.75  -4.22c
iter:  24 04:32:47  -111.890931c -6.90  -4.35c
iter:  25 04:33:31  -111.890940c -7.15  -4.48c
iter:  26 04:34:16  -111.891009c -7.25  -4.60c
iter:  27 04:35:00  -111.890942c -7.61c -4.79c

Converged after 27 iterations.

Dipole moment: (1.202721, 1.512783, -0.195463) |e|*Ang

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

Kinetic:       -191.821765
Potential:      +29.129634
External:        +0.000000
XC:             +54.443805
Entropy (-ST):   -2.115269
Local:           -2.584981
--------------------------
Free energy:   -112.948577
Extrapolated:  -111.890942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44892    1.47898
  0   288     -0.43933    1.44118
  0   289     -0.40384    1.28789
  0   290     -0.37812    1.16610

  1   287     -0.40483    1.29241
  1   288     -0.39866    1.26395
  1   289     -0.37228    1.13757
  1   290     -0.34432    0.99867


Fermi level: -0.34459

No gap

Forces in eV/Ang:
  0 Au    0.13313    0.02343    0.07600
  1 Pd    0.18594   -0.07147    0.15873
  2 Pd   -0.07977    0.02143   -0.02307
  3 Pd    0.04975    0.03095    0.01539
  4 Au   -0.09133   -0.03062   -0.30515
  5 Pd   -0.07180    0.03149   -0.14911
  6 Pd   -0.05168   -0.01897   -0.00196
  7 Pd   -0.04991    0.07689    0.03732
  8 Pd    0.06175   -0.01625   -0.05793
  9 Pd    0.02412    0.03555   -0.02865
 10 Pd    0.05412    0.09445   -0.18570
 11 Pd   -0.05062   -0.09235   -0.04404
 12 Pd    0.00175    0.05234   -0.06884
 13 Pd   -0.05376   -0.04369    0.00858
 14 Pd   -0.06551   -0.00929   -0.04643
 15 Pd   -0.02369    0.12892   -0.03586
 16 Pd    0.02430   -0.09965    0.08044
 17 Pd    0.02716    0.00380   -0.06852
 18 Pd    0.07556   -0.07650    0.18083
 19 Pd    0.07604    0.00017    0.11102
 20 Pd    0.00090    0.02793    0.07633
 21 Pd    0.03628   -0.12399    0.02253
 22 Pd   -0.01400    0.10974    0.04673
 23 Au   -0.07491    0.00257    0.17866
 24 Pd    0.02501   -0.02865    0.07625
 25 Pd    0.05726   -0.03775    0.07191
 26 Pd   -0.05288    0.06637   -0.02448
 27 Pd   -0.11482   -0.05067   -0.12175
 28 Pd   -0.07980   -0.00738   -0.02876
 29 Pd    0.09710   -0.07125   -0.02513
 30 Au   -0.10860   -0.01062   -0.16741
 31 Au   -0.08667   -0.09208    0.14188
 32 Pd    0.05046    0.06038    0.05498
 33 Au   -0.04424   -0.03863   -0.09695
 34 Au    0.21058    0.02696   -0.04088
 35 Au    0.06278    0.04911    0.25371
 36 Pd    0.03895   -0.02926    0.02652
 37 Pd   -0.05620    0.01528   -0.10076
 38 Au   -0.12240    0.09592    0.02802

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.305936    0.003230   10.094538    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126362    2.190784   10.125707    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558309    4.041867   10.892191    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796943    1.848454   10.906169    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.255944    3.653706   11.579571    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446383    1.463577   11.668023    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.992190    3.286220   12.512471    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175345    1.103770   12.547334    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698882    2.921474   13.343978    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906224    0.743921   13.327279    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367158    2.543892   14.173664    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583237    0.385484   14.135397    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071667    2.193582   14.972687    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274905    0.026639   14.955876    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784498    1.867681   15.786915    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582165    4.000596   15.786401    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486169    1.483082   16.594117    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285994    3.623922   16.624445    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215372    1.142057   17.473076    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988552    3.261542   17.482414    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914089    0.763509   18.290732    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679878    2.900246   18.254279    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553202    0.391417   19.098974    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.378439    2.599892   19.132261    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875937    4.377534   10.111540    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690237    6.584629   10.097510    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.359235    6.258355   10.886236    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.057399    5.858125   11.658864    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751393    5.483900   12.513584    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.471371    5.112937   13.317492    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.187815    4.750174   14.130749    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.639186    6.603151   14.961183    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.887264    4.363042   14.952843    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.358387    6.240752   15.809148    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.102079    5.852768   16.631833    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.812330    5.478246   17.571241    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492234    5.120349   18.275319    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151319    4.754829   19.045067    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.950091    6.980479   19.107413    ( 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 04:36:07  -117.283455  -1.96
iter:   2 04:36:51  -150.284271  -1.22  -1.85
iter:   3 04:37:36  -115.658336  -1.84  -1.45
iter:   4 04:38:18  -112.436164  -2.37  -2.06
iter:   5 04:39:03  -112.081242  -3.06  -2.49
iter:   6 04:39:48  -112.083111  -3.44  -2.69
iter:   7 04:40:32  -111.991270c -3.91  -2.69
iter:   8 04:41:16  -111.987284c -4.41  -2.97
iter:   9 04:42:00  -111.980485c -4.37  -3.01
iter:  10 04:42:45  -111.976554c -4.69  -3.17
iter:  11 04:43:28  -111.975694c -5.26  -3.28
iter:  12 04:44:13  -111.982969c -4.83  -3.36
iter:  13 04:44:58  -111.973963c -5.10  -3.11
iter:  14 04:45:42  -111.973398c -5.50  -3.64
iter:  15 04:46:25  -111.973284c -5.84  -3.65
iter:  16 04:47:09  -111.973094c -5.94  -3.78
iter:  17 04:47:53  -111.973073c -5.99  -3.95
iter:  18 04:48:37  -111.973042c -6.29  -4.10c
iter:  19 04:49:20  -111.972766c -6.63  -4.22c
iter:  20 04:50:05  -111.972891c -6.74  -4.02c
iter:  21 04:50:47  -111.972836c -7.01  -4.41c
iter:  22 04:51:35  -111.972866c -7.25  -4.50c
iter:  23 04:52:19  -111.972917c -7.36  -4.59c
iter:  24 04:53:04  -111.972960c -7.47c -4.74c

Converged after 24 iterations.

Dipole moment: (1.263523, 1.284471, -0.172027) |e|*Ang

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

Kinetic:       -194.694684
Potential:      +31.469584
External:        +0.000000
XC:             +54.881787
Entropy (-ST):   -2.109690
Local:           -2.574802
--------------------------
Free energy:   -113.027805
Extrapolated:  -111.972960

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45207    1.46660
  0   288     -0.44695    1.44632
  0   289     -0.40929    1.28382
  0   290     -0.38664    1.17671

  1   287     -0.40989    1.28655
  1   288     -0.40459    1.26204
  1   289     -0.37650    1.12719
  1   290     -0.34794    0.98505


Fermi level: -0.35093

No gap

Forces in eV/Ang:
  0 Au    0.12495    0.02378    0.03916
  1 Pd    0.12022   -0.08881    0.03500
  2 Pd   -0.01787    0.01681   -0.04488
  3 Pd    0.05522   -0.00676   -0.03115
  4 Au   -0.05470   -0.00996   -0.19387
  5 Pd    0.01394    0.00838   -0.09653
  6 Pd   -0.07191    0.04322    0.08513
  7 Pd   -0.07058    0.02936    0.01958
  8 Pd    0.02630    0.01693   -0.01486
  9 Pd   -0.04831   -0.02683    0.07794
 10 Pd    0.01130    0.03926   -0.12866
 11 Pd    0.00448   -0.03520   -0.00616
 12 Pd    0.00229    0.01309    0.02875
 13 Pd   -0.05487   -0.03574    0.01622
 14 Pd   -0.02239   -0.07679   -0.01588
 15 Pd   -0.00097    0.04917    0.03316
 16 Pd    0.03167   -0.05207    0.04558
 17 Pd    0.02467    0.02205   -0.04968
 18 Pd    0.00424   -0.04318    0.11123
 19 Pd    0.03712    0.07626    0.02856
 20 Pd    0.00352   -0.05492    0.03459
 21 Pd    0.06654   -0.01827   -0.00936
 22 Pd    0.02950   -0.01614   -0.02441
 23 Au   -0.04143    0.00024    0.06224
 24 Pd    0.00276    0.01094   -0.02453
 25 Pd    0.00711   -0.01702    0.03145
 26 Pd   -0.00947   -0.00863   -0.04553
 27 Pd   -0.09705   -0.03342   -0.05438
 28 Pd   -0.03727    0.05067    0.05842
 29 Pd    0.01047   -0.00016   -0.03550
 30 Au   -0.03245    0.01067   -0.07827
 31 Au   -0.03829   -0.01756    0.08045
 32 Pd   -0.03994    0.05935    0.07009
 33 Au    0.06676   -0.02168   -0.01186
 34 Au    0.06688   -0.01639   -0.07221
 35 Au    0.00119    0.03053    0.15329
 36 Pd    0.05160   -0.01569   -0.01866
 37 Pd   -0.01336    0.04020   -0.08407
 38 Au   -0.11205    0.05630    0.03360

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.336720    0.008653   10.108802    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.163202    2.171931   10.148063    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.546892    4.047914   10.884669    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808737    1.851662   10.905036    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.239001    3.649044   11.510293    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.438661    1.465368   11.638934    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.982865    3.290886   12.524179    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161445    1.111746   12.556187    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706900    2.921964   13.339586    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900784    0.742532   13.336128    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367091    2.548430   14.148660    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581910    0.381360   14.126728    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071489    2.196087   14.973516    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262995    0.025225   14.952639    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777259    1.861928   15.779370    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580282    4.005747   15.787567    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492580    1.475503   16.597666    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292348    3.619109   16.614499    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226335    1.142161   17.503632    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000507    3.267001   17.498922    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918897    0.761342   18.305075    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690144    2.887361   18.251636    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550498    0.396702   19.099880    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.368591    2.607775   19.158766    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878469    4.374610   10.118419    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698579    6.578557   10.110984    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.351265    6.265041   10.877256    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033955    5.850253   11.635776    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739613    5.490024   12.520234    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472532    5.107654   13.304430    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.181945    4.749010   14.105535    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.624946    6.599782   14.973493    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885426    4.367493   14.959455    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.363765    6.238799   15.806010    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.124825    5.848526   16.620226    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.824067    5.480936   17.632497    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.503811    5.114973   18.275778    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141985    4.760465   19.020183    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.922805    6.996880   19.119880    ( 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 04:54:10  -114.626832  -1.97
iter:   2 04:54:55  -132.121141  -1.55  -2.00
iter:   3 04:55:39  -113.812928  -2.07  -1.61
iter:   4 04:56:23  -112.217821  -2.66  -2.19
iter:   5 04:57:08  -112.067680  -3.31  -2.63
iter:   6 04:57:52  -112.078048c -3.88  -2.83
iter:   7 04:58:36  -112.037965c -4.30  -2.83
iter:   8 04:59:20  -112.032449c -4.27  -3.06
iter:   9 05:00:05  -112.029064c -4.64  -3.19
iter:  10 05:00:49  -112.027600c -5.09  -3.34
iter:  11 05:01:33  -112.027075c -5.04  -3.51
iter:  12 05:02:17  -112.027419c -5.62  -3.57
iter:  13 05:03:01  -112.026845c -5.79  -3.72
iter:  14 05:03:45  -112.026607c -5.92  -3.74
iter:  15 05:04:29  -112.026679c -6.07  -3.80
iter:  16 05:05:14  -112.026579c -6.48  -4.10c
iter:  17 05:05:58  -112.026588c -6.73  -4.15c
iter:  18 05:06:42  -112.026766c -6.64  -4.25c
iter:  19 05:07:26  -112.026576c -7.17  -4.26c
iter:  20 05:08:10  -112.026643c -7.23  -4.38c
iter:  21 05:08:54  -112.026705c -7.46c -4.48c

Converged after 21 iterations.

Dipole moment: (1.220766, 0.524136, -0.084047) |e|*Ang

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

Kinetic:       -196.909021
Potential:      +33.195360
External:        +0.000000
XC:             +55.307720
Entropy (-ST):   -2.099622
Local:           -2.570954
--------------------------
Free energy:   -113.076516
Extrapolated:  -112.026705

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46031    1.46144
  0   288     -0.45525    1.44129
  0   289     -0.41861    1.28275
  0   290     -0.39882    1.18939

  1   287     -0.42001    1.28916
  1   288     -0.41120    1.24829
  1   289     -0.38297    1.11198
  1   290     -0.35435    0.96938


Fermi level: -0.36048

No gap

Forces in eV/Ang:
  0 Au    0.06417    0.00825   -0.02033
  1 Pd    0.04380   -0.03999   -0.03974
  2 Pd   -0.00399    0.00369   -0.03780
  3 Pd    0.01608   -0.01911    0.01652
  4 Au    0.02305   -0.01625   -0.06287
  5 Pd    0.05288   -0.01863   -0.02845
  6 Pd   -0.00553    0.01677    0.02781
  7 Pd   -0.03135    0.00887    0.00340
  8 Pd   -0.05460    0.02258    0.00816
  9 Pd   -0.04623   -0.00819    0.03462
 10 Pd   -0.01581    0.02603   -0.02533
 11 Pd    0.00642    0.02273   -0.01027
 12 Pd   -0.03640   -0.01726    0.09201
 13 Pd   -0.01313    0.01074    0.01778
 14 Pd    0.03221   -0.05669    0.03798
 15 Pd   -0.00147    0.00686    0.03372
 16 Pd    0.04181    0.02077   -0.00472
 17 Pd   -0.00087   -0.00722   -0.03998
 18 Pd   -0.03431   -0.00755    0.03313
 19 Pd    0.02299    0.03991   -0.02829
 20 Pd    0.00638   -0.06340   -0.03153
 21 Pd    0.03503    0.03887   -0.03271
 22 Pd    0.03950   -0.06937   -0.05644
 23 Au    0.00540    0.01316   -0.03899
 24 Pd   -0.01898    0.01274   -0.02827
 25 Pd   -0.00318    0.00601    0.01977
 26 Pd    0.00982   -0.02145   -0.03437
 27 Pd   -0.02193   -0.01072   -0.00965
 28 Pd   -0.02892    0.02918    0.05323
 29 Pd   -0.01987    0.04643    0.00664
 30 Au   -0.05683   -0.00556   -0.01295
 31 Au    0.02291   -0.01156    0.10824
 32 Pd   -0.01134    0.00110    0.07129
 33 Au    0.04386   -0.02370   -0.02191
 34 Au    0.00278    0.00484   -0.01505
 35 Au   -0.05492    0.03627    0.03837
 36 Pd    0.01630    0.00348   -0.04467
 37 Pd    0.03735    0.02745   -0.02113
 38 Au   -0.06451   -0.00751    0.01699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.353431    0.011144   10.110880    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.180177    2.162105   10.151506    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.542032    4.050289   10.878316    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813786    1.850904   10.907903    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.236667    3.645292   11.480071    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.441466    1.463604   11.626357    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.980684    3.293202   12.529295    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154159    1.115487   12.559623    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702522    2.924345   13.339041    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894607    0.742129   13.341072    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365032    2.552825   14.138910    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581706    0.383247   14.121970    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066690    2.194759   14.984142    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.258239    0.026986   14.953168    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778906    1.855040   15.781547    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579233    4.007824   15.790934    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499485    1.476338   16.597421    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294025    3.615590   16.606776    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226556    1.142188   17.517091    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007318    3.271579   17.501462    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921454    0.754484   18.305909    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696544    2.887126   18.246909    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553394    0.391189   19.094175    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.366389    2.612510   19.163104    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877096    4.374532   10.118839    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701549    6.577308   10.118135    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349402    6.265640   10.870792    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024651    5.846643   11.626655    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.732089    5.494318   12.527392    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470759    5.111066   13.301295    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.172753    4.747404   14.095675    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.623102    6.596957   14.990329    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.885006    4.367722   14.969101    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.368831    6.235487   15.801716    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.133130    5.848270   16.616034    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.821960    5.485912   17.657528    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.508854    5.113682   18.271066    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.143235    4.764873   19.010076    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.907029    7.000972   19.125900    ( 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 05:10:00  -112.485819  -2.66
iter:   2 05:10:44  -117.805716  -2.24  -2.36
iter:   3 05:11:27  -112.362610  -2.69  -1.87
iter:   4 05:12:11  -112.080458  -3.39  -2.55
iter:   5 05:12:54  -112.055072  -4.18  -3.00
iter:   6 05:13:39  -112.052593c -4.58  -3.20
iter:   7 05:14:21  -112.046132c -5.11  -3.25
iter:   8 05:15:04  -112.043361c -4.99  -3.43
iter:   9 05:15:47  -112.042857c -5.44  -3.61
iter:  10 05:16:29  -112.043300c -5.71  -3.69
iter:  11 05:17:13  -112.043098c -5.75  -3.83
iter:  12 05:17:56  -112.042725c -6.33  -3.98
iter:  13 05:18:39  -112.043220c -6.29  -4.00c
iter:  14 05:19:21  -112.042884c -6.33  -4.08c
iter:  15 05:20:06  -112.042903c -6.83  -4.44c
iter:  16 05:20:51  -112.042870c -7.20  -4.52c
iter:  17 05:21:34  -112.042812c -7.27  -4.61c
iter:  18 05:22:16  -112.042852c -7.54c -4.66c

Converged after 18 iterations.

Dipole moment: (1.236506, 0.095326, -0.033025) |e|*Ang

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

Kinetic:       -197.673939
Potential:      +33.809277
External:        +0.000000
XC:             +55.429825
Entropy (-ST):   -2.094842
Local:           -2.560594
--------------------------
Free energy:   -113.090274
Extrapolated:  -112.042852

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46494    1.46197
  0   288     -0.45846    1.43610
  0   289     -0.42342    1.28416
  0   290     -0.40361    1.19080

  1   287     -0.42562    1.29426
  1   288     -0.41466    1.24341
  1   289     -0.38567    1.10308
  1   290     -0.35787    0.96450


Fermi level: -0.36498

No gap

Forces in eV/Ang:
  0 Au    0.02027   -0.00534   -0.04263
  1 Pd    0.01495   -0.00651   -0.04868
  2 Pd    0.00871   -0.00484   -0.00366
  3 Pd    0.01639   -0.01270    0.01949
  4 Au    0.02985   -0.00911   -0.01197
  5 Pd    0.03671   -0.00591   -0.00378
  6 Pd   -0.01642    0.00480    0.02267
  7 Pd   -0.00541    0.01544    0.00606
  8 Pd   -0.03043    0.02026    0.01693
  9 Pd   -0.03841   -0.00269    0.04729
 10 Pd   -0.03890    0.01922   -0.01609
 11 Pd    0.00431    0.03698   -0.02019
 12 Pd   -0.00806   -0.01935    0.05124
 13 Pd   -0.00277   -0.00133    0.01220
 14 Pd    0.02991   -0.02448    0.02181
 15 Pd   -0.00458   -0.01532    0.00868
 16 Pd    0.01918    0.02069   -0.01971
 17 Pd    0.00183    0.00658   -0.00473
 18 Pd   -0.02221    0.02198    0.02948
 19 Pd    0.00572   -0.00738   -0.01821
 20 Pd    0.01849   -0.01287   -0.01695
 21 Pd    0.01182    0.01845   -0.01146
 22 Pd    0.00708   -0.02800   -0.05676
 23 Au    0.02086    0.01384   -0.04968
 24 Pd   -0.01551    0.00417   -0.01442
 25 Pd    0.00128   -0.00013    0.01498
 26 Pd    0.01459   -0.02455   -0.01507
 27 Pd    0.00562   -0.00409    0.00194
 28 Pd   -0.01423    0.01616    0.05031
 29 Pd   -0.03994    0.02625   -0.01693
 30 Au    0.00093   -0.01006   -0.00478
 31 Au    0.00326   -0.00127    0.04692
 32 Pd   -0.02460   -0.02458    0.03421
 33 Au    0.05030   -0.01253   -0.02247
 34 Au   -0.02908    0.00342   -0.02054
 35 Au   -0.03967    0.01852    0.01917
 36 Pd   -0.00058    0.00613   -0.03008
 37 Pd    0.03091   -0.01190    0.00530
 38 Au   -0.02303   -0.00460    0.03832

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.366830    0.011808   10.106368    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.193971    2.155271   10.148232    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539753    4.051079   10.874572    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.819755    1.849158   10.912663    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.238634    3.641563   11.457787    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447147    1.462355   11.617134    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976194    3.294792   12.535504    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149074    1.120951   12.563086    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696856    2.928432   13.340734    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885839    0.742015   13.350855    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358182    2.559006   14.128948    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581612    0.389082   14.115430    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063391    2.191689   14.996087    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254623    0.027125   14.955116    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783384    1.848147   15.785013    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577608    4.007630   15.793172    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506085    1.478751   16.594882    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295687    3.614725   16.601600    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224718    1.145372   17.531373    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012660    3.272052   17.501936    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926004    0.750131   18.305269    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701904    2.887709   18.243180    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555112    0.386124   19.083140    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.367608    2.617472   19.160401    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874424    4.374526   10.118268    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704304    6.575945   10.125306    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349866    6.263176   10.864940    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019228    5.843486   11.620295    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.725002    5.498818   12.538530    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.464460    5.115566   13.296016    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.167704    4.744754   14.087362    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.620951    6.594389   15.007078    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.881433    4.364293   14.979396    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.378770    6.231600   15.794906    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.135485    5.848807   16.609966    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.816192    5.491589   17.677957    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.511848    5.113506   18.264605    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147570    4.764996   19.004206    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.893872    7.003955   19.135935    ( 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 05:23:16  -112.393855  -2.69
iter:   2 05:23:56  -117.831271  -2.29  -2.40
iter:   3 05:24:36  -112.325017  -2.77  -1.87
iter:   4 05:25:20  -112.075980  -3.50  -2.59
iter:   5 05:26:01  -112.059718c -4.26  -3.10
iter:   6 05:26:46  -112.056578c -4.77  -3.28
iter:   7 05:27:25  -112.053654c -4.89  -3.40
iter:   8 05:28:09  -112.052945c -5.29  -3.48
iter:   9 05:28:53  -112.052982c -5.57  -3.68
iter:  10 05:29:34  -112.053141c -5.78  -3.87
iter:  11 05:30:17  -112.052885c -6.11  -3.96
iter:  12 05:30:58  -112.053055c -6.37  -4.06c
iter:  13 05:31:43  -112.052833c -6.45  -4.12c
iter:  14 05:32:24  -112.053001c -6.90  -4.31c
iter:  15 05:33:05  -112.052764c -6.93  -4.26c
iter:  16 05:33:48  -112.052727c -7.08  -4.40c
iter:  17 05:34:31  -112.052689c -7.25  -4.50c
iter:  18 05:35:12  -112.052696c -7.58c -4.57c

Converged after 18 iterations.

Dipole moment: (1.369637, -0.132200, -0.004878) |e|*Ang

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

Kinetic:       -198.261317
Potential:      +34.271226
External:        +0.000000
XC:             +55.541190
Entropy (-ST):   -2.090447
Local:           -2.558572
--------------------------
Free energy:   -113.097920
Extrapolated:  -112.052696

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46794    1.46275
  0   288     -0.46003    1.43111
  0   289     -0.42642    1.28512
  0   290     -0.40688    1.19309

  1   287     -0.43001    1.30150
  1   288     -0.41644    1.23862
  1   289     -0.38627    1.09221
  1   290     -0.36025    0.96242


Fermi level: -0.36777

No gap

Forces in eV/Ang:
  0 Au   -0.00540   -0.00964   -0.02069
  1 Pd   -0.00575    0.01200   -0.02330
  2 Pd    0.00612   -0.00956    0.02550
  3 Pd   -0.00432   -0.00246    0.03458
  4 Au    0.02050    0.00197    0.01918
  5 Pd    0.01056   -0.00213    0.01289
  6 Pd    0.00736   -0.01844   -0.01778
  7 Pd    0.00995   -0.00622   -0.01445
  8 Pd   -0.02370    0.00765    0.00410
  9 Pd   -0.00600    0.00234    0.01395
 10 Pd   -0.01196    0.00436    0.01222
 11 Pd    0.00171    0.01072   -0.02510
 12 Pd   -0.00747   -0.01805    0.00763
 13 Pd    0.00821    0.01122   -0.00441
 14 Pd    0.01264    0.00011    0.00531
 15 Pd   -0.00533   -0.00210   -0.00828
 16 Pd    0.00037    0.01980   -0.03130
 17 Pd    0.00106    0.01020    0.00552
 18 Pd   -0.00218    0.01104    0.01196
 19 Pd   -0.00569   -0.02064   -0.00522
 20 Pd    0.01296    0.00763   -0.01165
 21 Pd   -0.00927    0.01696    0.00303
 22 Pd    0.00564    0.00389   -0.03125
 23 Au    0.01521   -0.00151   -0.03335
 24 Pd    0.00165   -0.00208    0.02076
 25 Pd   -0.00586    0.00342    0.02417
 26 Pd    0.00792   -0.00683    0.01270
 27 Pd    0.03773    0.02160    0.00375
 28 Pd   -0.00859   -0.00931    0.00855
 29 Pd   -0.01844    0.01692   -0.00959
 30 Au    0.01168   -0.00454   -0.00636
 31 Au   -0.00883   -0.00396    0.01457
 32 Pd   -0.00967   -0.02756    0.00161
 33 Au   -0.00090   -0.00255   -0.03498
 34 Au   -0.01562    0.00321    0.02282
 35 Au   -0.01629   -0.00183    0.00066
 36 Pd   -0.01706    0.01155   -0.02071
 37 Pd    0.02414   -0.02089    0.01350
 38 Au   -0.00428   -0.00317    0.02919

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.091    18.090   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.131    88.131   1.4% ||
Hamiltonian:                                14.729     0.066   0.0% |
 Atomic:                                     3.590     2.538   0.0% |
  XC Correction:                             1.052     1.052   0.0% |
 Calculate atomic Hamiltonians:              6.609     6.609   0.1% |
 Communicate:                                0.460     0.460   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 3.959     3.959   0.1% |
LCAO initialization:                        52.419     0.396   0.0% |
 LCAO eigensolver:                           4.632     0.002   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.094     0.094   0.0% |
  Orbital Layouts:                           0.293     0.293   0.0% |
  Potential matrix:                          4.161     4.161   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                              46.171    46.171   0.7% |
 Set positions (LCAO WFS):                   1.219     0.311   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.587     0.587   0.0% |
  ST tci:                                    0.251     0.251   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.488     0.488   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                                6228.629   692.033  10.8% |---|
 Davidson:                                4707.922   922.497  14.3% |-----|
  Apply H:                                 501.594   491.476   7.6% |--|
   HMM T:                                   10.118    10.118   0.2% |
  Subspace diag:                           799.732     0.039   0.0% |
   calc_h_matrix:                          593.703   116.992   1.8% ||
    Apply H:                               476.711   466.445   7.3% |--|
     HMM T:                                 10.267    10.267   0.2% |
   diagonalize:                             19.414    19.414   0.3% |
   rotate_psi:                             186.575   186.575   2.9% ||
  calc. matrices:                         1723.150   745.505  11.6% |----|
   Apply H:                                977.644   957.298  14.9% |-----|
    HMM T:                                  20.346    20.346   0.3% |
  diagonalize:                             401.224   401.224   6.2% |-|
  rotate_psi:                              359.726   359.726   5.6% |-|
 Density:                                  473.242     0.007   0.0% |
  Atomic density matrices:                   1.465     1.465   0.0% |
  Mix:                                     185.212   185.212   2.9% ||
  Multipole moments:                         0.119     0.119   0.0% |
  Pseudo density:                          286.439   286.432   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              339.230     1.779   0.0% |
  Atomic:                                   93.125    70.143   1.1% |
   XC Correction:                           22.982    22.982   0.4% |
  Calculate atomic Hamiltonians:           145.040   145.040   2.3% ||
  Communicate:                              10.725    10.725   0.2% |
  Poisson:                                   0.985     0.985   0.0% |
  XC 3D grid:                               87.575    87.575   1.4% ||
 Orthonormalize:                            16.203     0.003   0.0% |
  calc_s_matrix:                             2.380     2.380   0.0% |
  inverse-cholesky:                          0.318     0.318   0.0% |
  projections:                               9.545     9.545   0.1% |
  rotate_psi_s:                              3.957     3.957   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.645    30.645   0.5% |
-------------------------------------------------------------------
Total:                                              6433.175 100.0%

Memory usage: 952.79 MiB
Date: Mon Mar 27 05:35:27 2023
