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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 07:01:11 2023
Arch:   x86_64
Pid:    96402
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: 173.92 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Au     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 Au     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Au     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 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 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 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:03:19  -144.123727
iter:   2 07:04:10  -134.766642  -1.34  -1.21
iter:   3 07:04:59  -138.181251  -1.43  -1.27
iter:   4 07:05:49  -152.931058  -0.90  -1.27
iter:   5 07:06:39  -130.176385  -0.67  -1.28
iter:   6 07:07:29  -117.592045  -1.71  -1.70
iter:   7 07:08:21  -113.495839  -1.78  -1.80
iter:   8 07:09:09  -113.481086  -2.51  -1.82
iter:   9 07:09:58  -113.964961  -2.20  -1.89
iter:  10 07:10:48  -111.790418  -2.42  -1.93
iter:  11 07:11:35  -111.769852  -2.52  -2.11
iter:  12 07:12:24  -111.771495c -3.12  -2.17
iter:  13 07:13:15  -111.513886c -3.24  -2.18
iter:  14 07:14:05  -111.486349c -2.99  -2.26
iter:  15 07:14:55  -111.634914c -3.27  -2.36
iter:  16 07:15:43  -111.409546c -3.86  -2.29
iter:  17 07:16:34  -111.424098c -3.78  -2.50
iter:  18 07:17:25  -111.377931c -3.41  -2.60
iter:  19 07:18:12  -111.380320c -4.11  -2.84
iter:  20 07:19:03  -111.375333c -4.55  -2.95
iter:  21 07:19:54  -111.411563c -4.24  -3.08
iter:  22 07:20:45  -111.370039c -4.57  -2.86
iter:  23 07:21:33  -111.369774c -5.36  -3.51
iter:  24 07:22:24  -111.369825c -5.49  -3.66
iter:  25 07:23:15  -111.369710c -6.25  -3.81
iter:  26 07:24:04  -111.369850c -6.22  -3.86
iter:  27 07:24:51  -111.369939c -6.57  -3.93
iter:  28 07:25:41  -111.370104c -6.52  -4.02c
iter:  29 07:26:31  -111.370052c -6.61  -3.91
iter:  30 07:27:21  -111.370114c -7.11  -4.34c
iter:  31 07:28:04  -111.370117c -7.52c -4.49c

Converged after 31 iterations.

Dipole moment: (-2.225075, -1.490493, 0.135070) |e|*Ang

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

Kinetic:       -176.929648
Potential:      +14.155192
External:        +0.000000
XC:             +55.311040
Entropy (-ST):   -2.150330
Local:           -2.831536
--------------------------
Free energy:   -112.445281
Extrapolated:  -111.370117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38327    1.41141
  0   291     -0.34993    1.26421
  0   292     -0.33099    1.17412
  0   293     -0.31522    1.09674

  1   290     -0.36929    1.35170
  1   291     -0.34018    1.21830
  1   292     -0.31967    1.11872
  1   293     -0.29563    0.99908


Fermi level: -0.29581

No gap

Forces in eV/Ang:
  0 Pd    0.19103    0.00174    0.44896
  1 Pd    0.15891    0.05963    0.30150
  2 Au    0.12128   -0.07565   -0.41564
  3 Pd   -0.04361    0.05334   -0.07187
  4 Pd    0.01438    0.08588   -0.27162
  5 Pd   -0.05104   -0.04512   -0.36724
  6 Pd   -0.03161    0.38482   -0.24575
  7 Au   -0.34343   -0.03929   -0.43060
  8 Pd    0.10212    0.26007   -0.03625
  9 Au    0.09338   -0.20322   -0.34694
 10 Pd   -0.09868    0.23944    0.13379
 11 Au    0.33956   -0.16483   -0.07999
 12 Au   -0.32070    0.21511    0.25701
 13 Pd   -0.00451   -0.15211    0.06654
 14 Au    0.13261    0.20479    0.45520
 15 Pd    0.07538    0.19300   -0.02040
 16 Pd    0.13982    0.21329    0.11956
 17 Pd   -0.20713   -0.20390   -0.01896
 18 Pd    0.15351    0.11678    0.37016
 19 Pd    0.14219   -0.10164    0.42638
 20 Pd    0.01644   -0.13051    0.10280
 21 Pd    0.07723    0.01545    0.01832
 22 Pd   -0.13068    0.24752   -0.04888
 23 Pd   -0.01572   -0.04170   -0.21379
 24 Pd   -0.12811   -0.00392    0.22850
 25 Pd   -0.05623   -0.02423   -0.15853
 26 Pd    0.09634   -0.00657   -0.19864
 27 Pd   -0.11942   -0.28879   -0.33547
 28 Pd   -0.20076   -0.21925    0.18615
 29 Pd    0.07225   -0.25074    0.25206
 30 Pd   -0.03538    0.00187   -0.11449
 31 Pd   -0.09687   -0.35939    0.20078
 32 Pd    0.13391    0.23838   -0.20760
 33 Pd   -0.16463   -0.17904    0.12531
 34 Au    0.19491    0.11298   -0.07172
 35 Pd    0.24973    0.01056    0.22657
 36 Pd   -0.21816   -0.05976   -0.11729
 37 Au   -0.11922   -0.10818    0.22255
 38 Pd   -0.12014    0.00390   -0.39796

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298751    0.000174   10.113910    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090371    2.204175   10.099164    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599527    4.022489   10.846675    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788206    1.837177   10.881052    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281085    3.672273   11.680303    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479711    1.460963   11.670740    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968735    3.335799   12.502114    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142721    1.095176   12.483629    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700195    2.956955   13.342289    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904489    0.712416   13.311220    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372363    2.588524   14.178518    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.621355    0.349886   14.157140    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.042410    2.219722   15.010065    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279196   -0.015211   14.991018    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.805828    1.852322   15.849109    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594937    4.049355   15.801549    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498797    1.486803   16.634771    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.258935    3.643296   16.620918    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192414    1.110784   17.479055    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986115    3.287153   17.484677    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896795    0.719686   18.271545    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697706    2.932493   18.263096    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574331    0.391121   19.075602    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380659    2.560410   19.059110    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856501    4.396031   10.091864    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658521    6.592211   10.053161    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.391866    6.227609   10.868375    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062538    5.833019   11.673917    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746652    5.473604   12.545304    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492041    5.104086   13.371120    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173526    4.762979   14.153690    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.654457    6.558695   15.004442    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882702    4.420261   14.963605    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.365769    6.210361   15.816120    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.093970    5.873195   16.615642    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.791701    5.496585   17.464697    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.462999    5.123184   18.249535    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.165141    4.751973   19.102744    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.959882    6.961393   19.040694    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:29:30  -116.100813  -1.41
iter:   2 07:30:17  -114.398970  -1.77  -1.89
iter:   3 07:31:05  -113.767345  -2.35  -2.01
iter:   4 07:31:54  -112.590673  -2.72  -2.02
iter:   5 07:32:43  -111.803357  -3.03  -2.17
iter:   6 07:33:31  -111.662121  -2.94  -2.51
iter:   7 07:34:18  -111.627616c -3.78  -2.69
iter:   8 07:35:04  -111.618595c -3.74  -2.82
iter:   9 07:35:53  -111.616237c -4.33  -2.93
iter:  10 07:36:40  -111.613134c -4.50  -2.99
iter:  11 07:37:25  -111.611410c -4.49  -3.11
iter:  12 07:38:15  -111.610301c -4.98  -3.25
iter:  13 07:39:04  -111.611346c -5.11  -3.37
iter:  14 07:39:53  -111.609319c -5.29  -3.39
iter:  15 07:40:38  -111.609258c -5.16  -3.60
iter:  16 07:41:26  -111.609282c -5.57  -3.79
iter:  17 07:42:16  -111.609436c -6.07  -3.80
iter:  18 07:43:03  -111.609182c -6.34  -3.81
iter:  19 07:43:47  -111.609137c -6.13  -3.93
iter:  20 07:44:34  -111.609048c -6.26  -4.05c
iter:  21 07:45:23  -111.609083c -6.72  -4.13c
iter:  22 07:46:13  -111.608985c -6.85  -4.16c
iter:  23 07:46:59  -111.609163c -6.71  -4.28c
iter:  24 07:47:47  -111.609029c -6.97  -4.22c
iter:  25 07:48:36  -111.609075c -7.15  -4.42c
iter:  26 07:49:23  -111.609080c -7.48c -4.66c

Converged after 26 iterations.

Dipole moment: (-2.230357, -1.539201, 0.143229) |e|*Ang

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

Kinetic:       -183.833207
Potential:      +20.148427
External:        +0.000000
XC:             +55.996710
Entropy (-ST):   -2.154000
Local:           -2.844010
--------------------------
Free energy:   -112.686080
Extrapolated:  -111.609080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39090    1.40607
  0   291     -0.35494    1.24594
  0   292     -0.33877    1.16861
  0   293     -0.32860    1.11884

  1   290     -0.37833    1.35227
  1   291     -0.35239    1.23394
  1   292     -0.32635    1.10774
  1   293     -0.29586    0.95572


Fermi level: -0.30472

No gap

Forces in eV/Ang:
  0 Pd    0.08186   -0.07560    0.05308
  1 Pd    0.13284    0.06382    0.07589
  2 Au    0.06091    0.03278   -0.24041
  3 Pd    0.03170    0.04883   -0.04934
  4 Pd   -0.08991    0.03897   -0.18663
  5 Pd   -0.14322    0.03491   -0.19999
  6 Pd   -0.08216   -0.08981    0.12455
  7 Au   -0.02957    0.07383    0.28515
  8 Pd    0.00729   -0.08264   -0.00863
  9 Au   -0.06944    0.05732    0.16229
 10 Pd   -0.03920   -0.03397   -0.07903
 11 Au   -0.01248    0.07871   -0.00633
 12 Au    0.14733   -0.10817   -0.08440
 13 Pd    0.07398    0.08400   -0.06642
 14 Au   -0.06495   -0.05353   -0.14284
 15 Pd   -0.03686   -0.00149    0.03109
 16 Pd    0.03570   -0.03134   -0.03952
 17 Pd    0.03720    0.10184    0.10488
 18 Pd    0.20271    0.07561    0.19616
 19 Pd    0.02996    0.07557    0.28115
 20 Pd    0.00292   -0.06682    0.13659
 21 Pd    0.04891    0.06527    0.14506
 22 Pd   -0.07851    0.03235   -0.03811
 23 Pd   -0.01243    0.02106   -0.02397
 24 Pd    0.00523   -0.00102    0.04094
 25 Pd    0.02121   -0.10262   -0.08579
 26 Pd    0.02617   -0.03435   -0.14781
 27 Pd   -0.15516   -0.10143   -0.20265
 28 Pd    0.04289    0.07191   -0.04114
 29 Pd    0.03071    0.01050   -0.07480
 30 Pd    0.00493   -0.00853   -0.00988
 31 Pd    0.00452    0.13233   -0.03293
 32 Pd   -0.03894   -0.10452    0.05674
 33 Pd    0.07197    0.02345    0.02807
 34 Au   -0.01667   -0.12658    0.01249
 35 Pd    0.05882   -0.04924    0.19084
 36 Pd   -0.02893   -0.02717    0.02957
 37 Au   -0.12948   -0.00188   -0.00099
 38 Pd   -0.12970   -0.02353   -0.20001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312266   -0.007763   10.130966    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108449    2.212434   10.114867    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609051    4.024020   10.810691    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790442    1.843693   10.874009    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271960    3.678579   11.653671    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463288    1.463498   11.640258    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959254    3.336133   12.508995    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.130839    1.101969   12.502752    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703569    2.954864   13.340453    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899539    0.713284   13.319506    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365708    2.591045   14.173587    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.628698    0.353991   14.154432    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.049785    2.213789   15.007709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286892   -0.010222   14.985703    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802353    1.851893   15.845638    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592968    4.054121   15.804311    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506133    1.488935   16.633648    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.257579    3.648848   16.631507    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217731    1.121745   17.509206    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992905    3.292539   17.525235    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897524    0.709303   18.288588    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704840    2.939779   18.278878    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562709    0.400849   19.070332    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378946    2.561569   19.051127    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853785    4.395823   10.102014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659326    6.580759   10.040061    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.397086    6.223814   10.847703    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043111    5.814944   11.643965    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746059    5.475604   12.545708    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497126    5.098800   13.369652    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.173144    4.762126   14.149726    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652463    6.563499   15.006087    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.882007    4.415306   14.964300    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369168    6.208271   15.822280    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.097182    5.862712   16.615132    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.804280    5.491656   17.490624    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.454380    5.118792   18.249665    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.148431    4.749016   19.108317    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.943124    6.959008   19.009427    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:50:35  -113.466954  -1.96
iter:   2 07:51:23  -119.156530  -1.88  -2.08
iter:   3 07:52:11  -113.512345  -2.22  -1.84
iter:   4 07:52:59  -111.846677  -2.96  -2.15
iter:   5 07:53:46  -111.730165  -3.45  -2.65
iter:   6 07:54:34  -111.707326c -4.08  -2.82
iter:   7 07:55:22  -111.700323c -4.26  -3.01
iter:   8 07:56:08  -111.697164c -4.31  -3.14
iter:   9 07:56:56  -111.698146c -4.90  -3.26
iter:  10 07:57:45  -111.701180c -5.07  -3.27
iter:  11 07:58:34  -111.695287c -5.08  -3.22
iter:  12 07:59:21  -111.695146c -5.30  -3.58
iter:  13 08:00:08  -111.695142c -5.64  -3.66
iter:  14 08:00:55  -111.694888c -5.91  -3.82
iter:  15 08:01:43  -111.694919c -5.81  -3.88
iter:  16 08:02:31  -111.694815c -6.09  -4.03c
iter:  17 08:03:22  -111.694776c -6.57  -3.99
iter:  18 08:04:12  -111.694617c -6.61  -4.09c
iter:  19 08:05:02  -111.694557c -6.76  -4.36c
iter:  20 08:05:52  -111.694601c -7.17  -4.47c
iter:  21 08:06:41  -111.694589c -7.32  -4.53c
iter:  22 08:07:32  -111.694648c -7.50c -4.57c

Converged after 22 iterations.

Dipole moment: (-2.566096, -1.619677, 0.153334) |e|*Ang

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

Kinetic:       -187.781588
Potential:      +23.378990
External:        +0.000000
XC:             +56.617882
Entropy (-ST):   -2.142510
Local:           -2.838678
--------------------------
Free energy:   -112.765903
Extrapolated:  -111.694648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39818    1.40156
  0   291     -0.36192    1.23947
  0   292     -0.34506    1.15856
  0   293     -0.33660    1.11709

  1   290     -0.38870    1.36106
  1   291     -0.36242    1.24185
  1   292     -0.33177    1.09319
  1   293     -0.29460    0.90787


Fermi level: -0.31307

No gap

Forces in eV/Ang:
  0 Pd    0.07216   -0.01646    0.00471
  1 Pd    0.05419   -0.01177    0.06387
  2 Au   -0.00867    0.03207   -0.11596
  3 Pd    0.00720    0.00753    0.02198
  4 Pd   -0.07344   -0.04532   -0.10460
  5 Pd   -0.04754    0.01128   -0.10182
  6 Pd   -0.02215   -0.07668    0.12262
  7 Au   -0.03730    0.01927    0.10123
  8 Pd   -0.00904   -0.02866   -0.08274
  9 Au    0.01902   -0.01535   -0.01740
 10 Pd    0.01758   -0.00634   -0.04902
 11 Au   -0.03937    0.01645   -0.06578
 12 Au    0.04224    0.01927    0.09907
 13 Pd    0.00450    0.01578    0.02328
 14 Au   -0.01557   -0.02440    0.03126
 15 Pd   -0.04388   -0.03774    0.01060
 16 Pd    0.02935   -0.06349   -0.04317
 17 Pd    0.10053    0.02325   -0.02022
 18 Pd    0.11259    0.04474    0.02981
 19 Pd    0.04592    0.03272    0.13051
 20 Pd    0.03551    0.00653    0.06023
 21 Pd   -0.00466   -0.00992    0.04932
 22 Pd   -0.03560   -0.02538   -0.03209
 23 Pd   -0.02362    0.00293    0.03384
 24 Pd    0.05153   -0.01378    0.00993
 25 Pd    0.03270    0.00654    0.03236
 26 Pd   -0.06329    0.04379   -0.06363
 27 Pd   -0.09052    0.00959   -0.06558
 28 Pd    0.05349    0.02447   -0.07449
 29 Pd   -0.00309    0.06610   -0.12640
 30 Pd    0.00218   -0.00428   -0.00339
 31 Pd    0.00893    0.05727    0.03430
 32 Pd   -0.02303   -0.05662    0.09764
 33 Pd    0.05662    0.05833   -0.02837
 34 Au    0.01926   -0.06264   -0.06869
 35 Pd   -0.03270   -0.03199    0.07104
 36 Pd    0.03506    0.00407    0.06668
 37 Au   -0.10395    0.05140    0.01084
 38 Pd   -0.12168   -0.02593   -0.05321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331282   -0.013369   10.144522    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126034    2.214662   10.134980    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.613099    4.028516   10.773074    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791823    1.848128   10.873659    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257286    3.675238   11.623433    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448857    1.465604   11.607631    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951709    3.329747   12.527187    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.115731    1.107046   12.519877    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704898    2.953213   13.326492    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901825    0.708461   13.315280    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364463    2.594348   14.165953    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.630171    0.355857   14.142142    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.054754    2.217405   15.025591    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290524   -0.007940   14.988132    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.800425    1.850786   15.855366    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586478    4.052822   15.806740    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515439    1.482921   16.628205    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269687    3.651788   16.632261    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247062    1.134518   17.530652    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004585    3.298281   17.567025    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903504    0.704463   18.305928    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707967    2.941305   18.292883    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550893    0.404140   19.062660    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374422    2.561899   19.050284    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858901    4.393565   10.110648    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663904    6.576967   10.037756    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.390698    6.228990   10.827105    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019947    5.805398   11.617564    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751304    5.477136   12.536952    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499628    5.103470   13.353076    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172844    4.761161   14.146083    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651728    6.569248   15.014776    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.880032    4.407934   14.976755    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376950    6.213978   15.822036    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.104084    5.850530   16.603363    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.807585    5.484952   17.514798    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453418    5.116884   18.258373    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.124258    4.754292   19.115223    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.916191    6.954137   18.983560    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:08:48  -113.456699  -1.93
iter:   2 08:09:38  -112.812924  -2.07  -2.08
iter:   3 08:10:27  -112.112020  -2.88  -2.26
iter:   4 08:11:19  -111.869366  -3.45  -2.38
iter:   5 08:12:09  -111.763357  -3.93  -2.59
iter:   6 08:12:59  -111.752403c -4.03  -2.93
iter:   7 08:13:50  -111.748095c -4.38  -3.05
iter:   8 08:14:40  -111.746733c -4.57  -3.18
iter:   9 08:15:29  -111.746034c -4.87  -3.29
iter:  10 08:16:19  -111.747527c -4.95  -3.34
iter:  11 08:17:09  -111.747073c -5.23  -3.36
iter:  12 08:17:58  -111.744817c -5.36  -3.45
iter:  13 08:18:49  -111.744976c -5.67  -3.70
iter:  14 08:19:39  -111.744735c -5.72  -3.83
iter:  15 08:20:30  -111.744626c -5.82  -3.97
iter:  16 08:21:21  -111.744480c -6.23  -4.06c
iter:  17 08:22:10  -111.744338c -6.60  -4.07c
iter:  18 08:23:00  -111.744380c -7.00  -4.27c
iter:  19 08:23:51  -111.744309c -6.71  -4.32c
iter:  20 08:24:42  -111.744379c -6.99  -4.45c
iter:  21 08:25:32  -111.744407c -7.31  -4.64c
iter:  22 08:26:22  -111.744445c -7.47c -4.75c

Converged after 22 iterations.

Dipole moment: (-2.383118, -1.341331, 0.119760) |e|*Ang

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

Kinetic:       -190.727977
Potential:      +25.779719
External:        +0.000000
XC:             +57.096739
Entropy (-ST):   -2.128186
Local:           -2.828834
--------------------------
Free energy:   -112.808538
Extrapolated:  -111.744445

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40842    1.40298
  0   291     -0.37114    1.23626
  0   292     -0.35207    1.14444
  0   293     -0.34302    1.09988

  1   290     -0.39990    1.36671
  1   291     -0.37266    1.24343
  1   292     -0.33896    1.07974
  1   293     -0.29516    0.86179


Fermi level: -0.32298

No gap

Forces in eV/Ang:
  0 Pd    0.04167    0.01413   -0.04778
  1 Pd   -0.00960   -0.03685    0.02973
  2 Au   -0.02386   -0.00809   -0.04926
  3 Pd    0.00521    0.00828   -0.00005
  4 Pd   -0.02248   -0.04933   -0.03027
  5 Pd    0.02901   -0.00340   -0.03531
  6 Pd   -0.00412   -0.00294    0.07980
  7 Au   -0.00452   -0.01556    0.03558
  8 Pd   -0.00599    0.01818   -0.03213
  9 Au   -0.02455    0.03648    0.03196
 10 Pd    0.00135    0.02749   -0.01853
 11 Au   -0.01545    0.02339   -0.05543
 12 Au    0.02558   -0.00930    0.06432
 13 Pd    0.00321   -0.02302    0.00341
 14 Au    0.02176   -0.01973    0.01742
 15 Pd    0.03616   -0.01546   -0.01637
 16 Pd    0.03210   -0.01317   -0.02061
 17 Pd    0.00605    0.00448   -0.00726
 18 Pd   -0.00721   -0.00637   -0.00106
 19 Pd    0.02132    0.03169    0.07758
 20 Pd    0.02185    0.01324    0.04163
 21 Pd    0.00651   -0.02686    0.01723
 22 Pd    0.01196   -0.04437   -0.01977
 23 Pd   -0.02021   -0.00905    0.01848
 24 Pd    0.03070   -0.02157    0.00151
 25 Pd    0.01757    0.05799    0.03751
 26 Pd   -0.04977    0.02442   -0.05885
 27 Pd   -0.00844    0.00820    0.02936
 28 Pd   -0.01880   -0.00620    0.00660
 29 Pd   -0.02166    0.02194   -0.06025
 30 Pd   -0.02243    0.00657   -0.05351
 31 Pd    0.01996   -0.01655    0.01977
 32 Pd    0.05262   -0.01303    0.01802
 33 Pd   -0.00472   -0.00737   -0.05581
 34 Au    0.01344    0.00331   -0.01378
 35 Pd   -0.03421    0.00837    0.00941
 36 Pd    0.02455    0.00564    0.01892
 37 Au   -0.04174    0.05212   -0.00121
 38 Pd   -0.07876   -0.01623    0.04133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344399   -0.014019   10.144909    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132267    2.211460   10.147291    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612486    4.028642   10.750318    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793127    1.851481   10.872410    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249037    3.668619   11.606889    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.446609    1.465951   11.589007    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947735    3.328538   12.543458    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.108674    1.107115   12.531078    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705123    2.955561   13.318015    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898550    0.711893   13.318975    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363166    2.599899   14.160970    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.630206    0.359798   14.130674    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.059938    2.216717   15.039445    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293004   -0.010144   14.988645    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802718    1.848158   15.860861    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589636    4.051437   15.805468    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523678    1.480276   16.624020    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273090    3.653521   16.632907    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.257749    1.138827   17.541250    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011893    3.304714   17.595464    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908245    0.703259   18.318898    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710869    2.939061   18.301239    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547487    0.400801   19.057047    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370156    2.560808   19.051019    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863833    4.389952   10.115077    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667533    6.582301   10.040130    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.383080    6.233186   10.810172    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009641    5.800820   11.609662    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749577    5.476487   12.536004    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.498176    5.106444   13.340708    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169537    4.761696   14.136921    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.653794    6.568377   15.020482    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.886966    4.404005   14.982190    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378480    6.213787   15.815410    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.108649    5.846528   16.598110    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.806058    5.483659   17.526655    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.454861    5.116407   18.263057    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.109470    4.762232   19.118160    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.895552    6.950277   18.977129    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:27:38  -112.294593  -2.43
iter:   2 08:28:29  -113.883553  -2.44  -2.33
iter:   3 08:29:18  -112.677550  -2.73  -2.11
iter:   4 08:30:07  -111.788901  -3.42  -2.24
iter:   5 08:30:57  -111.768677  -4.12  -2.98
iter:   6 08:31:48  -111.765125c -4.65  -3.18
iter:   7 08:32:38  -111.761920c -4.57  -3.27
iter:   8 08:33:26  -111.761852c -5.08  -3.46
iter:   9 08:34:17  -111.761033c -5.51  -3.54
iter:  10 08:35:08  -111.760851c -5.43  -3.64
iter:  11 08:35:57  -111.760515c -5.78  -3.88
iter:  12 08:36:46  -111.761346c -5.98  -3.93
iter:  13 08:37:36  -111.760609c -6.28  -3.72
iter:  14 08:38:27  -111.760536c -6.43  -4.09c
iter:  15 08:39:18  -111.760617c -6.36  -4.22c
iter:  16 08:40:06  -111.760513c -6.80  -4.31c
iter:  17 08:40:55  -111.760524c -7.18  -4.40c
iter:  18 08:41:46  -111.760478c -6.98  -4.46c
iter:  19 08:42:36  -111.760487c -7.45c -4.42c

Converged after 19 iterations.

Dipole moment: (-2.049333, -1.059737, 0.088034) |e|*Ang

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

Kinetic:       -192.157834
Potential:      +26.923106
External:        +0.000000
XC:             +57.365033
Entropy (-ST):   -2.120063
Local:           -2.830761
--------------------------
Free energy:   -112.820519
Extrapolated:  -111.760487

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41383    1.40356
  0   291     -0.37551    1.23202
  0   292     -0.35615    1.13861
  0   293     -0.34612    1.08912

  1   290     -0.40525    1.36704
  1   291     -0.37741    1.24099
  1   292     -0.34258    1.07153
  1   293     -0.29710    0.84550


Fermi level: -0.32825

No gap

Forces in eV/Ang:
  0 Pd    0.01601    0.01348   -0.02920
  1 Pd   -0.03000   -0.02136    0.01597
  2 Au   -0.01435   -0.00692   -0.00008
  3 Pd   -0.00502   -0.00323    0.01351
  4 Pd    0.01172   -0.01849    0.00880
  5 Pd    0.04891   -0.02290    0.00853
  6 Pd   -0.00230    0.01290   -0.00238
  7 Au    0.00080   -0.02220   -0.01221
  8 Pd    0.00773    0.01216   -0.01097
  9 Au   -0.00954    0.02600    0.02075
 10 Pd    0.01520    0.00962   -0.00197
 11 Au   -0.00495    0.02127   -0.04234
 12 Au   -0.01249    0.01607    0.05082
 13 Pd   -0.01308   -0.02097    0.00262
 14 Au    0.03476    0.00263    0.03045
 15 Pd    0.03226   -0.01330   -0.00267
 16 Pd    0.00591   -0.00318   -0.01832
 17 Pd    0.00042   -0.00321   -0.01030
 18 Pd   -0.04448   -0.02338   -0.01192
 19 Pd   -0.00532    0.00534    0.00222
 20 Pd    0.00196    0.01097   -0.00935
 21 Pd    0.01174   -0.02023   -0.02862
 22 Pd    0.01761   -0.02553   -0.03158
 23 Pd   -0.00620   -0.01123    0.00394
 24 Pd   -0.01413   -0.00004    0.00583
 25 Pd   -0.00617    0.04646    0.04405
 26 Pd   -0.01440    0.01241   -0.00467
 27 Pd    0.02882    0.01324    0.02128
 28 Pd   -0.01840   -0.00395    0.00835
 29 Pd   -0.01970    0.01465   -0.04828
 30 Pd   -0.01117    0.00380   -0.01552
 31 Pd    0.01346   -0.02580    0.01860
 32 Pd    0.02792   -0.00221    0.01536
 33 Pd   -0.00359   -0.01492   -0.04740
 34 Au   -0.00386   -0.00319   -0.02439
 35 Pd   -0.00262    0.01873   -0.02815
 36 Pd   -0.01681    0.00266   -0.02801
 37 Au   -0.00841    0.01603   -0.00473
 38 Pd   -0.01903    0.00390    0.06704

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348196   -0.012805   10.140898    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129901    2.208589   10.150722    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610723    4.028051   10.746711    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792955    1.851728   10.873658    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248810    3.665438   11.605231    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451555    1.463575   11.587097    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946632    3.328926   12.546595    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.108237    1.104868   12.533182    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705886    2.956630   13.315557    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896422    0.716101   13.323276    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364698    2.601379   14.159476    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.629023    0.363462   14.124167    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.060440    2.217584   15.046583    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292185   -0.012373   14.988615    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.806640    1.847474   15.863808    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593707    4.049384   15.805059    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525539    1.479087   16.620944    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274003    3.654145   16.632285    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.254591    1.136801   17.541554    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012243    3.306810   17.600377    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909173    0.704327   18.320167    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712732    2.936576   18.299737    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549004    0.396981   19.052526    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368762    2.559484   19.051859    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863215    4.389361   10.116158    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667556    6.588219   10.045519    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380177    6.235112   10.806780    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011109    5.801758   11.610898    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747585    5.476542   12.536477    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495640    5.108999   13.332627    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.167770    4.762202   14.133769    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.655876    6.566297   15.022987    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.891017    4.402391   14.985236    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.378759    6.212336   15.808765    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.108498    5.844985   16.594784    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.805272    5.485472   17.525488    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.453444    5.116648   18.260829    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.106032    4.765516   19.117647    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.889934    6.950035   18.983947    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:43:53  -111.865046  -3.35
iter:   2 08:44:43  -114.502847  -2.82  -2.69
iter:   3 08:45:35  -111.795759  -3.21  -2.00
iter:   4 08:46:23  -111.766662  -4.16  -2.96
iter:   5 08:47:13  -111.765820c -4.91  -3.52
iter:   6 08:48:01  -111.765673c -5.48  -3.70
iter:   7 08:48:51  -111.765358c -5.63  -3.80
iter:   8 08:49:40  -111.765535c -5.90  -3.96
iter:   9 08:50:31  -111.765359c -6.28  -3.81
iter:  10 08:51:21  -111.765116c -6.50  -4.04c
iter:  11 08:52:11  -111.765100c -6.42  -4.29c
iter:  12 08:53:01  -111.765057c -6.86  -4.45c
iter:  13 08:53:52  -111.765114c -7.35  -4.57c
iter:  14 08:54:41  -111.765087c -7.45c -4.59c

Converged after 14 iterations.

Dipole moment: (-1.931807, -0.998302, 0.080505) |e|*Ang

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

Kinetic:       -192.407018
Potential:      +27.148765
External:        +0.000000
XC:             +57.378009
Entropy (-ST):   -2.119937
Local:           -2.824875
--------------------------
Free energy:   -112.825055
Extrapolated:  -111.765087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41492    1.40481
  0   291     -0.37556    1.22849
  0   292     -0.35668    1.13730
  0   293     -0.34721    1.09058

  1   290     -0.40574    1.36572
  1   291     -0.37718    1.23613
  1   292     -0.34334    1.07133
  1   293     -0.29879    0.84989


Fermi level: -0.32904

No gap

Forces in eV/Ang:
  0 Pd    0.00759   -0.00082   -0.01862
  1 Pd   -0.01387    0.00163    0.00166
  2 Au   -0.00279   -0.00560    0.00103
  3 Pd    0.00371    0.00369    0.00698
  4 Pd    0.00138    0.00672    0.00074
  5 Pd    0.01804   -0.00010   -0.01273
  6 Pd   -0.00449    0.01055    0.00107
  7 Au    0.00307   -0.00630    0.00321
  8 Pd    0.01073    0.01953   -0.00776
  9 Au   -0.00788    0.01653    0.02114
 10 Pd    0.01338    0.01240   -0.00248
 11 Au    0.00567    0.00092   -0.01677
 12 Au   -0.00725    0.00855    0.02278
 13 Pd   -0.00407   -0.00854    0.00133
 14 Au    0.01017    0.00652    0.01476
 15 Pd    0.01952   -0.00017   -0.01431
 16 Pd    0.01333   -0.00181   -0.01243
 17 Pd   -0.00777   -0.00465    0.01225
 18 Pd   -0.02644   -0.02073    0.01745
 19 Pd   -0.00539   -0.00275    0.01702
 20 Pd   -0.00548    0.00636    0.00078
 21 Pd    0.00553   -0.00083   -0.00314
 22 Pd    0.00066   -0.00958   -0.02356
 23 Pd    0.00130    0.00329    0.00151
 24 Pd   -0.01511    0.00030    0.00192
 25 Pd   -0.00052    0.00597    0.02963
 26 Pd   -0.00501   -0.00283   -0.00270
 27 Pd    0.01051   -0.00121   -0.00307
 28 Pd   -0.00420   -0.00970    0.01246
 29 Pd   -0.00703    0.00126   -0.02939
 30 Pd   -0.00744    0.00379   -0.01389
 31 Pd    0.00277   -0.01290    0.01069
 32 Pd    0.01504   -0.00554    0.00567
 33 Pd   -0.00133   -0.01180   -0.03226
 34 Au    0.00600    0.00324    0.01309
 35 Pd   -0.00396    0.00964   -0.00768
 36 Pd   -0.01502    0.00107   -0.01561
 37 Au   -0.00426   -0.00845    0.00425
 38 Pd   -0.00563   -0.00260    0.02683

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    24.866    24.866   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    106.250   106.250   1.6% ||
Hamiltonian:                                16.823     0.100   0.0% |
 Atomic:                                     3.810     2.909   0.0% |
  XC Correction:                             0.901     0.901   0.0% |
 Calculate atomic Hamiltonians:              8.461     8.461   0.1% |
 Communicate:                                0.038     0.038   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 4.353     4.353   0.1% |
LCAO initialization:                        65.521     0.404   0.0% |
 LCAO eigensolver:                           5.196     0.003   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.377     0.377   0.0% |
  Orbital Layouts:                           0.330     0.330   0.0% |
  Potential matrix:                          4.364     4.364   0.1% |
  Sum over cells:                            0.056     0.056   0.0% |
 LCAO to grid:                              58.663    58.663   0.9% |
 Set positions (LCAO WFS):                   1.258     0.291   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.644     0.644   0.0% |
  ST tci:                                    0.250     0.250   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.479     0.479   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                6580.958   482.119   7.1% |--|
 Davidson:                                5219.326  1038.648  15.2% |-----|
  Apply H:                                 552.987   540.041   7.9% |--|
   HMM T:                                   12.947    12.947   0.2% |
  Subspace diag:                           895.852     0.040   0.0% |
   calc_h_matrix:                          666.437   127.090   1.9% ||
    Apply H:                               539.346   526.137   7.7% |--|
     HMM T:                                 13.210    13.210   0.2% |
   diagonalize:                             26.046    26.046   0.4% |
   rotate_psi:                             203.329   203.329   3.0% ||
  calc. matrices:                         1885.102   791.838  11.6% |----|
   Apply H:                               1093.264  1067.725  15.6% |-----|
    HMM T:                                  25.539    25.539   0.4% |
  diagonalize:                             435.677   435.677   6.4% |--|
  rotate_psi:                              411.059   411.059   6.0% |-|
 Density:                                  542.600     0.008   0.0% |
  Atomic density matrices:                   1.647     1.647   0.0% |
  Mix:                                     222.727   222.727   3.3% ||
  Multipole moments:                         0.106     0.106   0.0% |
  Pseudo density:                          318.112   318.104   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              315.740     1.781   0.0% |
  Atomic:                                   48.415    29.355   0.4% |
   XC Correction:                           19.060    19.060   0.3% |
  Calculate atomic Hamiltonians:           171.265   171.265   2.5% ||
  Communicate:                               2.400     2.400   0.0% |
  Poisson:                                   1.184     1.184   0.0% |
  XC 3D grid:                               90.694    90.694   1.3% ||
 Orthonormalize:                            21.173     0.003   0.0% |
  calc_s_matrix:                             2.821     2.821   0.0% |
  inverse-cholesky:                          0.635     0.635   0.0% |
  projections:                              12.327    12.327   0.2% |
  rotate_psi_s:                              5.386     5.386   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.158    33.158   0.5% |
-------------------------------------------------------------------
Total:                                              6828.090 100.0%

Memory usage: 955.04 MiB
Date: Mon Mar 27 08:54:59 2023
