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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 00:08:39 2023
Arch:   x86_64
Pid:    66453
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: -8249978.888572

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: 171.83 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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 00:10:41  -140.246222
iter:   2 00:11:21  -130.768437  -1.34  -1.21
iter:   3 00:12:04  -133.494224  -1.39  -1.27
iter:   4 00:12:46  -144.583588  -0.90  -1.28
iter:   5 00:13:29  -124.789940  -0.73  -1.31
iter:   6 00:14:12  -113.765681  -1.75  -1.71
iter:   7 00:14:54  -110.083237  -1.83  -1.79
iter:   8 00:15:34  -109.825962  -2.50  -1.83
iter:   9 00:16:20  -109.819778c -2.10  -1.92
iter:  10 00:17:18  -108.944836  -2.59  -2.01
iter:  11 00:18:00  -108.728902  -2.84  -2.09
iter:  12 00:18:44  -108.497660  -3.00  -2.22
iter:  13 00:19:29  -108.362652  -2.95  -2.29
iter:  14 00:20:11  -108.355383c -3.27  -2.38
iter:  15 00:20:54  -108.359178c -3.70  -2.47
iter:  16 00:21:37  -108.425938c -3.72  -2.60
iter:  17 00:22:20  -108.308325c -3.57  -2.54
iter:  18 00:23:04  -108.305674c -4.44  -3.12
iter:  19 00:23:42  -108.304219c -4.56  -3.23
iter:  20 00:24:23  -108.303708c -4.95  -3.40
iter:  21 00:25:09  -108.303796c -5.44  -3.49
iter:  22 00:25:52  -108.303507c -5.68  -3.59
iter:  23 00:26:36  -108.304192c -5.55  -3.70
iter:  24 00:27:20  -108.303525c -5.97  -3.61
iter:  25 00:28:04  -108.303416c -6.22  -3.80
iter:  26 00:28:47  -108.303493c -6.22  -3.94
iter:  27 00:29:30  -108.303617c -6.52  -4.07c
iter:  28 00:30:14  -108.303634c -6.61  -4.19c
iter:  29 00:30:53  -108.303673c -7.01  -4.25c
iter:  30 00:31:31  -108.303680c -7.56c -4.32c

Converged after 30 iterations.

Dipole moment: (-2.238177, -1.347584, 0.093837) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -173.421153
Potential:      +15.234723
External:        +0.000000
XC:             +53.644336
Entropy (-ST):   -2.073521
Local:           -2.724826
--------------------------
Free energy:   -109.340440
Extrapolated:  -108.303680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51622    1.42883
  0   283     -0.47958    1.26854
  0   284     -0.46269    1.18853
  0   285     -0.45023    1.12782

  1   282     -0.50275    1.37234
  1   283     -0.49382    1.33325
  1   284     -0.44876    1.12058
  1   285     -0.42615    1.00811


Fermi level: -0.42452

No gap

Forces in eV/Ang:
  0 Pd    0.20395    0.00569    0.46036
  1 Pd    0.15992    0.05437    0.28673
  2 Au    0.12512   -0.07880   -0.42809
  3 Pd   -0.04798    0.05768   -0.07846
  4 Pd    0.01181    0.08636   -0.26974
  5 Pd   -0.05427   -0.04429   -0.38340
  6 Pd   -0.02621    0.38307   -0.24060
  7 Au   -0.34955   -0.03168   -0.43476
  8 Pd    0.10504    0.26245   -0.03821
  9 Au    0.09479   -0.20000   -0.34061
 10 Pd   -0.10481    0.26100    0.15748
 11 Au    0.34592   -0.17376   -0.08416
 12 Au   -0.31260    0.22568    0.21316
 13 Pd   -0.00961   -0.16467    0.09712
 14 Au    0.11860    0.21554    0.45037
 15 Pd    0.10256    0.17493   -0.06564
 16 Pd    0.19414    0.17653    0.19366
 17 Pd   -0.20636   -0.20946   -0.00558
 18 Pd    0.08390    0.01869    0.32064
 19 Pd    0.13221   -0.06868    0.45750
 20 Pd   -0.03607   -0.14922    0.04833
 21 Pd    0.09186   -0.00555    0.01175
 22 Pd   -0.11005    0.19849   -0.18034
 23 Pd   -0.15563   -0.02601   -0.39104
 24 Pd   -0.13548   -0.00695    0.22809
 25 Pd   -0.05311   -0.02454   -0.16787
 26 Pd    0.08942   -0.01188   -0.20522
 27 Pd   -0.12131   -0.29493   -0.34787
 28 Pd   -0.20076   -0.22240    0.18069
 29 Pd    0.07061   -0.25205    0.26593
 30 Pd   -0.05964   -0.03494   -0.19617
 31 Pd   -0.12160   -0.36206    0.22122
 32 Pd    0.14113    0.26838   -0.19376
 33 Pd   -0.14170   -0.16832    0.13995
 34 Au    0.29539    0.28199    0.29340
 35 Pd    0.28038   -0.02619   -0.01291
 36 Pd   -0.21497    0.00508   -0.12944
 37 Au   -0.19069   -0.13713    0.01439

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300043    0.000569   10.115050    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090472    2.203648   10.097687    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599911    4.022174   10.845430    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787769    1.837611   10.880393    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280828    3.672322   11.680490    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479389    1.461045   11.669124    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969275    3.335624   12.502629    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142109    1.095938   12.483213    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700487    2.957194   13.342093    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904630    0.712737   13.311853    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371750    2.590680   14.180887    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.621991    0.348992   14.156723    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.043220    2.220780   15.005680    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278686   -0.016467   14.994076    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.804427    1.853397   15.848626    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597656    4.047548   15.797025    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504229    1.483127   16.642180    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.259011    3.642739   16.622256    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185454    1.100974   17.474103    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985116    3.290449   17.487790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891543    0.717815   18.266098    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699169    2.930394   18.262440    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.576394    0.386217   19.062456    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366668    2.561979   19.041386    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855763    4.395728   10.091823    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658832    6.592181   10.052227    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.391174    6.227078   10.867717    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.062348    5.832404   11.672677    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746651    5.473288   12.544758    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491876    5.103955   13.372508    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.171099    4.759298   14.145522    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651983    6.558428   15.006487    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883425    4.423261   14.964988    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368061    6.211433   15.817585    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.104018    5.890096   16.652154    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.794765    5.492910   17.440748    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.463318    5.129669   18.248320    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.157994    4.749078   19.081928    ( 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 00:32:42  -113.953369  -1.37
iter:   2 00:33:26  -126.218449  -1.46  -1.84
iter:   3 00:34:09  -111.708049  -1.82  -1.61
iter:   4 00:34:52  -109.169067  -2.50  -1.99
iter:   5 00:35:36  -108.995769  -2.75  -2.30
iter:   6 00:36:22  -108.646130  -3.09  -2.31
iter:   7 00:37:06  -108.572940  -3.26  -2.60
iter:   8 00:37:49  -108.560566c -3.77  -2.78
iter:   9 00:38:35  -108.562705c -4.11  -2.88
iter:  10 00:39:20  -108.556360c -4.60  -2.91
iter:  11 00:40:02  -108.552988c -4.58  -3.01
iter:  12 00:40:45  -108.554526c -4.36  -3.13
iter:  13 00:41:29  -108.551161c -5.06  -3.18
iter:  14 00:42:14  -108.550406c -5.36  -3.35
iter:  15 00:42:59  -108.549447c -5.14  -3.42
iter:  16 00:43:42  -108.550763c -5.20  -3.63
iter:  17 00:44:28  -108.549388c -5.63  -3.55
iter:  18 00:45:12  -108.549329c -6.12  -3.86
iter:  19 00:45:55  -108.549531c -6.17  -3.92
iter:  20 00:46:40  -108.549317c -6.32  -3.93
iter:  21 00:47:25  -108.549317c -6.40  -4.13c
iter:  22 00:48:10  -108.549359c -6.79  -4.25c
iter:  23 00:48:53  -108.549309c -7.02  -4.30c
iter:  24 00:49:38  -108.549300c -7.16  -4.30c
iter:  25 00:50:23  -108.549364c -7.22  -4.45c
iter:  26 00:51:07  -108.549328c -7.22  -4.45c
iter:  27 00:51:51  -108.549349c -7.57c -4.71c

Converged after 27 iterations.

Dipole moment: (-2.296075, -1.287186, 0.091071) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -179.750438
Potential:      +20.747806
External:        +0.000000
XC:             +54.202373
Entropy (-ST):   -2.073881
Local:           -2.712150
--------------------------
Free energy:   -109.586290
Extrapolated:  -108.549349

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51883    1.42093
  0   283     -0.48075    1.25283
  0   284     -0.46438    1.17476
  0   285     -0.45801    1.14370

  1   282     -0.51216    1.39312
  1   283     -0.49049    1.29780
  1   284     -0.44877    1.09822
  1   285     -0.42669    0.98812


Fermi level: -0.42907

No gap

Forces in eV/Ang:
  0 Pd    0.08216   -0.07404    0.05573
  1 Pd    0.12870    0.06338    0.07791
  2 Au    0.06028    0.03293   -0.24201
  3 Pd    0.02676    0.05416   -0.03807
  4 Pd   -0.09750    0.03195   -0.19503
  5 Pd   -0.14464    0.03739   -0.19494
  6 Pd   -0.06634   -0.08666    0.11604
  7 Au   -0.03887    0.07048    0.27999
  8 Pd    0.00695   -0.08117   -0.01668
  9 Au   -0.06288    0.04659    0.15411
 10 Pd   -0.04820   -0.03950   -0.05585
 11 Au    0.00163    0.08070    0.00379
 12 Au    0.14488   -0.08835   -0.07351
 13 Pd    0.03826    0.04368   -0.02320
 14 Au   -0.05481   -0.04163   -0.13278
 15 Pd    0.00135   -0.02683    0.01130
 16 Pd    0.03034   -0.05330   -0.08021
 17 Pd    0.06708    0.10990    0.04107
 18 Pd    0.16211    0.03700    0.23243
 19 Pd    0.02680    0.05861    0.26815
 20 Pd   -0.04658   -0.05917    0.09893
 21 Pd    0.02792    0.06446    0.11373
 22 Pd   -0.09826    0.03494   -0.07367
 23 Pd   -0.08260    0.00915   -0.10762
 24 Pd    0.00555   -0.00145    0.05213
 25 Pd    0.02362   -0.10057   -0.07197
 26 Pd    0.01980   -0.03669   -0.14274
 27 Pd   -0.14898   -0.09941   -0.20436
 28 Pd    0.03886    0.07304   -0.04590
 29 Pd    0.02317    0.02342   -0.07351
 30 Pd    0.02632    0.01466    0.03385
 31 Pd    0.01925    0.14035   -0.06809
 32 Pd   -0.09311   -0.08349    0.06484
 33 Pd    0.11234    0.00842    0.00307
 34 Au    0.08194   -0.03324    0.20479
 35 Pd    0.09777   -0.08296    0.07880
 36 Pd   -0.06403    0.01723    0.00686
 37 Au   -0.20667   -0.06315   -0.05711

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313620   -0.007165   10.131909    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107950    2.211676   10.112780    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.609290    4.023802   10.809538    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789473    1.844737   10.874482    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270746    3.677768   11.653353    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462727    1.463967   11.639297    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961601    3.335514   12.509247    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.129674    1.102676   12.502644    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703721    2.954801   13.339412    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.900200    0.712938   13.320140    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364137    2.592682   14.178692    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.630382    0.353441   14.155127    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.051192    2.216750   15.002931    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282524   -0.015736   14.993918    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801419    1.854093   15.845213    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600235    4.048852   15.796667    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512065    1.481657   16.638255    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.261238    3.649444   16.626488    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204677    1.105351   17.506423    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991105    3.295046   17.527158    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885736    0.707981   18.277761    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704318    2.937113   18.274807    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563337    0.394646   19.050341    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.354192    2.562333   19.020658    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853135    4.395409   10.102783    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660081    6.580909   10.040590    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.395403    6.222896   10.847671    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043632    5.814832   11.642693    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746013    5.475768   12.544172    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496016    5.100457   13.371012    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172480    4.760026   14.144460    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.651140    6.564744   15.004505    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876881    4.420763   14.967276    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376635    6.208329   15.821236    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.119745    5.893263   16.680890    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.811817    5.483471   17.448817    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.451406    5.131620   18.245974    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.131498    4.739109   19.076200    ( 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 00:52:59  -110.000825  -2.00
iter:   2 00:53:44  -112.475712  -2.06  -2.12
iter:   3 00:54:27  -110.499663  -2.35  -1.98
iter:   4 00:55:12  -108.718087  -3.10  -2.12
iter:   5 00:55:57  -108.660056  -3.58  -2.78
iter:   6 00:56:41  -108.644272c -4.09  -2.88
iter:   7 00:57:25  -108.640182c -4.34  -3.06
iter:   8 00:58:10  -108.638960c -4.48  -3.18
iter:   9 00:58:56  -108.638734c -5.02  -3.27
iter:  10 00:59:41  -108.636955c -5.07  -3.32
iter:  11 01:00:25  -108.636509c -5.07  -3.51
iter:  12 01:01:10  -108.636697c -5.66  -3.63
iter:  13 01:01:55  -108.636134c -5.87  -3.74
iter:  14 01:02:39  -108.636068c -5.74  -3.81
iter:  15 01:03:24  -108.636060c -5.99  -3.97
iter:  16 01:04:09  -108.636007c -6.44  -3.98
iter:  17 01:04:54  -108.635968c -6.67  -4.11c
iter:  18 01:05:39  -108.635866c -6.46  -4.20c
iter:  19 01:06:24  -108.635912c -7.02  -4.36c
iter:  20 01:07:09  -108.635859c -7.13  -4.42c
iter:  21 01:07:52  -108.635884c -7.29  -4.51c
iter:  22 01:08:37  -108.635932c -7.29  -4.69c
iter:  23 01:09:22  -108.635897c -7.63c -4.52c

Converged after 23 iterations.

Dipole moment: (-2.959591, -1.268088, 0.091739) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -183.183956
Potential:      +23.550899
External:        +0.000000
XC:             +54.753568
Entropy (-ST):   -2.060722
Local:           -2.726047
--------------------------
Free energy:   -109.666258
Extrapolated:  -108.635897

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52446    1.41441
  0   283     -0.48854    1.25552
  0   284     -0.46899    1.16212
  0   285     -0.46437    1.13956

  1   282     -0.52373    1.41140
  1   283     -0.49578    1.28904
  1   284     -0.45056    1.07133
  1   285     -0.42915    0.96437


Fermi level: -0.43627

No gap

Forces in eV/Ang:
  0 Pd    0.06918   -0.01566    0.00300
  1 Pd    0.05152   -0.00933    0.06278
  2 Au   -0.00628    0.02866   -0.12463
  3 Pd    0.00971    0.00693    0.01804
  4 Pd   -0.07541   -0.04429   -0.09994
  5 Pd   -0.05116    0.01000   -0.09818
  6 Pd   -0.02646   -0.08084    0.12506
  7 Au   -0.04456    0.02011    0.12579
  8 Pd   -0.01634   -0.02904   -0.07390
  9 Au    0.01786   -0.00623   -0.00855
 10 Pd    0.02910   -0.01954   -0.06073
 11 Au   -0.04149    0.02029   -0.07276
 12 Au    0.03587   -0.00959    0.09990
 13 Pd    0.00300    0.00530    0.04759
 14 Au   -0.01216   -0.02102    0.01171
 15 Pd   -0.02471   -0.04628   -0.00838
 16 Pd    0.01313   -0.07554   -0.10243
 17 Pd    0.12845    0.03781   -0.07376
 18 Pd    0.09539    0.03978    0.10063
 19 Pd    0.03977    0.00564    0.11781
 20 Pd    0.00517    0.01776    0.03980
 21 Pd   -0.03902    0.00042    0.02935
 22 Pd   -0.06984   -0.00517   -0.02141
 23 Pd   -0.06144   -0.01362    0.00344
 24 Pd    0.05120   -0.01345    0.00871
 25 Pd    0.03465    0.00503    0.03347
 26 Pd   -0.05772    0.04084   -0.06403
 27 Pd   -0.09774    0.00663   -0.06325
 28 Pd    0.04515    0.03148   -0.06413
 29 Pd    0.00652    0.06743   -0.13429
 30 Pd    0.01947    0.02074    0.04740
 31 Pd    0.02403    0.07168   -0.01725
 32 Pd   -0.05487   -0.05047    0.10411
 33 Pd    0.08983    0.04726   -0.04958
 34 Au    0.08409   -0.00481    0.07979
 35 Pd    0.00295   -0.05561    0.03508
 36 Pd   -0.00423    0.02609    0.04368
 37 Au   -0.16742   -0.00578    0.02940

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334582   -0.013123   10.147461    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126958    2.214567   10.134705    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614455    4.028028   10.765707    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791067    1.850007   10.873593    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253840    3.674185   11.620144    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445878    1.466209   11.603320    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953335    3.328227   12.529169    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.110947    1.108512   12.525175    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704146    2.953195   13.325218    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.902786    0.708692   13.316777    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363912    2.594592   14.170138    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.632845    0.355952   14.140848    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.055590    2.217071   15.021952    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284571   -0.017234   15.003417    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.800001    1.854426   15.853071    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598927    4.044556   15.794025    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520933    1.471257   16.622545    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280345    3.655303   16.615919    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230558    1.114262   17.542884    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002597    3.296899   17.571873    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883434    0.704140   18.290393    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701576    2.940070   18.285400    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544038    0.400782   19.038416    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335809    2.559781   19.005610    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858317    4.392899   10.112853    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.665563    6.576350   10.038275    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389080    6.227688   10.824682    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.016967    5.803299   11.613082    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749988    5.478482   12.536143    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500104    5.106054   13.352231    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175372    4.763248   14.148700    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.652791    6.573594   15.004376    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867111    4.415617   14.982540    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393150    6.212099   15.816853    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.145664    5.898501   16.711823    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.824485    5.469540   17.458058    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.441879    5.136940   18.250121    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.088571    4.731465   19.078822    ( 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 01:10:30  -110.534549  -1.84
iter:   2 01:11:14  -113.372750  -1.94  -2.06
iter:   3 01:12:00  -110.792906  -2.25  -1.95
iter:   4 01:12:44  -108.805945  -3.01  -2.08
iter:   5 01:13:28  -108.723201  -3.51  -2.69
iter:   6 01:14:12  -108.709962c -4.10  -2.83
iter:   7 01:14:58  -108.699648c -4.06  -2.97
iter:   8 01:15:43  -108.697795c -4.37  -3.15
iter:   9 01:16:29  -108.701873c -4.86  -3.26
iter:  10 01:17:13  -108.695830c -5.04  -3.21
iter:  11 01:17:58  -108.695802c -5.17  -3.43
iter:  12 01:18:45  -108.695046c -5.25  -3.60
iter:  13 01:19:30  -108.694867c -5.73  -3.66
iter:  14 01:20:15  -108.694612c -5.70  -3.82
iter:  15 01:21:00  -108.694639c -5.86  -3.98
iter:  16 01:21:46  -108.694658c -6.33  -4.14c
iter:  17 01:22:31  -108.694643c -6.64  -4.03c
iter:  18 01:23:16  -108.694630c -6.73  -4.24c
iter:  19 01:24:01  -108.694694c -6.90  -4.33c
iter:  20 01:24:47  -108.694641c -6.99  -4.42c
iter:  21 01:25:32  -108.694696c -7.30  -4.49c
iter:  22 01:26:16  -108.694687c -7.41c -4.67c

Converged after 22 iterations.

Dipole moment: (-3.385435, -0.942354, 0.056579) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -186.338186
Potential:      +26.102456
External:        +0.000000
XC:             +55.285637
Entropy (-ST):   -2.042135
Local:           -2.723527
--------------------------
Free energy:   -109.715755
Extrapolated:  -108.694687

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53224    1.40806
  0   283     -0.49856    1.25886
  0   284     -0.47890    1.16503
  0   285     -0.47039    1.12340

  1   282     -0.53589    1.42316
  1   283     -0.50436    1.28569
  1   284     -0.45272    1.03567
  1   285     -0.43175    0.93095


Fermi level: -0.44559

No gap

Forces in eV/Ang:
  0 Pd    0.04191    0.02599   -0.04487
  1 Pd   -0.02364   -0.04807    0.03704
  2 Au   -0.03349   -0.01183   -0.03438
  3 Pd    0.00137    0.00300    0.00517
  4 Pd   -0.01122   -0.05335   -0.00103
  5 Pd    0.04064   -0.00835   -0.02060
  6 Pd   -0.01496    0.00346    0.08159
  7 Au   -0.00403   -0.03210    0.02366
  8 Pd   -0.00945    0.03476   -0.03654
  9 Au   -0.02140    0.04417    0.00453
 10 Pd    0.01492    0.03156   -0.04980
 11 Au   -0.01973    0.01497   -0.08751
 12 Au    0.01700   -0.03876    0.08239
 13 Pd    0.00028   -0.03453    0.03844
 14 Au    0.02481   -0.01874   -0.00003
 15 Pd    0.04131   -0.00675   -0.04569
 16 Pd    0.02511   -0.00967   -0.04390
 17 Pd    0.01667    0.01499   -0.01603
 18 Pd   -0.01520    0.02065    0.01658
 19 Pd   -0.00978    0.01715    0.04023
 20 Pd    0.03064    0.01985    0.00757
 21 Pd   -0.01885   -0.03100   -0.01570
 22 Pd   -0.00002   -0.03331    0.00631
 23 Pd   -0.03997   -0.03237    0.00745
 24 Pd    0.03150   -0.01734    0.00180
 25 Pd    0.00853    0.07336    0.05106
 26 Pd   -0.05089    0.03098   -0.04864
 27 Pd   -0.00225    0.00923    0.05468
 28 Pd   -0.02776   -0.01451    0.01016
 29 Pd   -0.00675    0.00881   -0.07787
 30 Pd    0.00050    0.02505   -0.01949
 31 Pd    0.02898   -0.03631    0.00823
 32 Pd    0.03954   -0.00227    0.03783
 33 Pd    0.00856   -0.00365   -0.05979
 34 Au    0.00621    0.02050    0.04909
 35 Pd   -0.02588    0.00878    0.00356
 36 Pd    0.02512   -0.00748   -0.01536
 37 Au   -0.06366    0.03235    0.03941

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346066   -0.012181   10.147701    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.130406    2.210358   10.146053    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612770    4.027529   10.747216    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791773    1.852536   10.873090    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247682    3.667715   11.609332    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445179    1.466007   11.589023    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948675    3.327552   12.544047    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.104732    1.106601   12.535134    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703619    2.957079   13.317512    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899939    0.713355   13.317791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364473    2.599422   14.162029    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.632387    0.358890   14.126846    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.059595    2.211768   15.035599    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285588   -0.021863   15.010076    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802468    1.852389   15.854309    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604366    4.043232   15.787673    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527127    1.467986   16.613593    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.286223    3.659199   16.612589    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.236574    1.119232   17.557117    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004551    3.300084   17.591835    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885921    0.704264   18.295584    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699567    2.937776   18.287364    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.538290    0.399204   19.034943    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.325259    2.555264   19.000188    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862743    4.390191   10.116852    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667823    6.582941   10.042319    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382219    6.231817   10.810948    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008659    5.799324   11.609456    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746994    5.477398   12.535956    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500722    5.107480   13.338861    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176153    4.767096   14.146733    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.656532    6.571418   15.005230    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869331    4.414163   14.990384    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398571    6.211736   15.809178    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.153980    5.902760   16.728532    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.826482    5.466534   17.461500    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.441232    5.137304   18.248500    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.068210    4.732441   19.083381    ( 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 01:27:25  -108.920029  -2.59
iter:   2 01:28:11  -109.042005  -2.91  -2.53
iter:   3 01:28:54  -109.145228c -3.25  -2.50
iter:   4 01:29:40  -108.719341  -3.76  -2.36
iter:   5 01:30:26  -108.715169  -4.57  -3.17
iter:   6 01:31:10  -108.713626c -4.89  -3.32
iter:   7 01:31:54  -108.712371c -4.81  -3.42
iter:   8 01:32:40  -108.711757c -5.31  -3.60
iter:   9 01:33:26  -108.711869c -5.50  -3.71
iter:  10 01:34:10  -108.712010c -5.74  -3.86
iter:  11 01:34:56  -108.711346c -6.06  -3.73
iter:  12 01:35:42  -108.711492c -6.23  -3.99
iter:  13 01:36:26  -108.711409c -6.44  -4.14c
iter:  14 01:37:09  -108.711422c -6.47  -4.26c
iter:  15 01:37:55  -108.711361c -6.71  -4.37c
iter:  16 01:38:41  -108.711362c -7.22  -4.48c
iter:  17 01:39:27  -108.711375c -7.44c -4.51c

Converged after 17 iterations.

Dipole moment: (-3.367526, -0.685482, 0.026734) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -187.436042
Potential:      +26.991190
External:        +0.000000
XC:             +55.474236
Entropy (-ST):   -2.034030
Local:           -2.723744
--------------------------
Free energy:   -109.728390
Extrapolated:  -108.711375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53684    1.40831
  0   283     -0.50296    1.25821
  0   284     -0.48378    1.16669
  0   285     -0.47320    1.11485

  1   282     -0.54024    1.42235
  1   283     -0.50911    1.28665
  1   284     -0.45433    1.02099
  1   285     -0.43313    0.91523


Fermi level: -0.45013

No gap

Forces in eV/Ang:
  0 Pd    0.01196    0.01671   -0.02987
  1 Pd   -0.03206   -0.02347    0.01884
  2 Au   -0.01488   -0.00773   -0.00031
  3 Pd   -0.00226   -0.00202    0.00794
  4 Pd    0.01495   -0.01834    0.01832
  5 Pd    0.04790   -0.02113   -0.00097
  6 Pd   -0.01395    0.01164    0.01843
  7 Au    0.00254   -0.03766    0.00299
  8 Pd    0.00125    0.02240   -0.01367
  9 Au   -0.01071    0.02488    0.01036
 10 Pd    0.02962    0.01228   -0.01209
 11 Au   -0.00730    0.02030   -0.05418
 12 Au   -0.02005   -0.00464    0.05869
 13 Pd   -0.00914   -0.01783    0.03114
 14 Au    0.03623    0.00008    0.00838
 15 Pd    0.02521   -0.00512   -0.01572
 16 Pd    0.00555    0.00642   -0.02241
 17 Pd   -0.00321   -0.00183    0.00076
 18 Pd   -0.03164    0.00474   -0.00854
 19 Pd   -0.02289    0.01083   -0.00250
 20 Pd    0.01564    0.01026   -0.01959
 21 Pd   -0.00548   -0.02091   -0.03930
 22 Pd    0.01989   -0.02091    0.00925
 23 Pd   -0.01393   -0.02731    0.01622
 24 Pd   -0.01498   -0.00077    0.00218
 25 Pd   -0.00569    0.04572    0.04230
 26 Pd   -0.01644    0.01014   -0.01549
 27 Pd    0.02953    0.01152    0.02941
 28 Pd   -0.01944   -0.00761    0.01887
 29 Pd   -0.00663    0.01796   -0.05916
 30 Pd   -0.00011    0.00221    0.00354
 31 Pd    0.02068   -0.03959    0.02422
 32 Pd    0.02525   -0.00529    0.04036
 33 Pd   -0.00248    0.00191   -0.04410
 34 Au   -0.02467    0.01165    0.01440
 35 Pd   -0.00137    0.02021   -0.00896
 36 Pd   -0.00984   -0.01618   -0.03773
 37 Au   -0.00944    0.01994    0.04374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351882   -0.010138   10.143760    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127871    2.206237   10.152761    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610587    4.026612   10.739675    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791907    1.853432   10.873827    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247120    3.663354   11.607121    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450648    1.463218   11.583031    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944688    3.328059   12.552303    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.103008    1.101206   12.541197    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703651    2.960638   13.313043    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897014    0.718782   13.321016    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368619    2.602153   14.157300    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.631032    0.363481   14.114844    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.059227    2.208717   15.047560    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284886   -0.025362   15.016387    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.807937    1.851355   15.854625    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609552    4.041742   15.783654    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529946    1.467344   16.606825    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288301    3.661130   16.611977    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235224    1.121736   17.562050    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002030    3.303118   17.599594    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888536    0.705360   18.295127    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698338    2.934624   18.283224    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.538605    0.395933   19.034673    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319419    2.550042   19.000185    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862005    4.389266   10.118718    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667920    6.590657   10.049139    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377892    6.234240   10.803454    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009163    5.799099   11.610937    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.743765    5.476725   12.538099    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.500122    5.110901   13.325440    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.176639    4.768698   14.147112    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660869    6.566455   15.008327    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872717    4.412087   14.999324    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400932    6.212111   15.800434    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.153533    5.905306   16.737259    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.827624    5.467815   17.461927    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.439112    5.135238   18.242696    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.058963    4.735117   19.090628    ( 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 01:40:41  -108.853397  -2.98
iter:   2 01:41:29  -111.707757  -2.69  -2.62
iter:   3 01:42:16  -108.767571  -3.10  -1.99
iter:   4 01:43:03  -108.723204  -4.00  -2.89
iter:   5 01:43:50  -108.721240c -4.62  -3.36
iter:   6 01:44:37  -108.720446c -5.27  -3.51
iter:   7 01:45:25  -108.719997c -5.15  -3.61
iter:   8 01:46:13  -108.719866c -5.72  -3.88
iter:   9 01:47:01  -108.720063c -6.01  -3.97
iter:  10 01:47:46  -108.719624c -6.16  -3.90
iter:  11 01:48:32  -108.719704c -6.40  -4.18c
iter:  12 01:49:21  -108.719595c -6.56  -4.31c
iter:  13 01:50:06  -108.719616c -6.96  -4.39c
iter:  14 01:50:53  -108.719616c -7.01  -4.54c
iter:  15 01:51:41  -108.719617c -7.37  -4.69c
iter:  16 01:52:28  -108.719650c -7.70c -4.69c

Converged after 16 iterations.

Dipole moment: (-3.393096, -0.551310, 0.011745) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -187.839755
Potential:      +27.328771
External:        +0.000000
XC:             +55.526767
Entropy (-ST):   -2.031318
Local:           -2.719773
--------------------------
Free energy:   -109.735308
Extrapolated:  -108.719650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53853    1.40987
  0   283     -0.50395    1.25668
  0   284     -0.48522    1.16729
  0   285     -0.47373    1.11097

  1   282     -0.54111    1.42052
  1   283     -0.51111    1.28979
  1   284     -0.45413    1.01344
  1   285     -0.43349    0.91050


Fermi level: -0.45144

No gap

Forces in eV/Ang:
  0 Pd    0.00125    0.00257   -0.01126
  1 Pd   -0.02062    0.00319    0.00926
  2 Au    0.00016   -0.00389    0.00562
  3 Pd    0.00280    0.00765    0.00599
  4 Pd    0.00735    0.00718    0.00525
  5 Pd    0.02022    0.00106   -0.01742
  6 Pd   -0.00552    0.00940    0.00194
  7 Au    0.00283   -0.01789    0.00089
  8 Pd    0.01399    0.02163   -0.01125
  9 Au   -0.00722    0.01180    0.01593
 10 Pd    0.01053    0.01490   -0.00502
 11 Au    0.01924    0.00351   -0.01763
 12 Au   -0.00771    0.00296    0.02006
 13 Pd   -0.00793   -0.01637    0.02032
 14 Au    0.00679    0.00659   -0.00337
 15 Pd    0.02226    0.00110   -0.03017
 16 Pd    0.00569    0.00603   -0.00649
 17 Pd   -0.01515    0.00574    0.02808
 18 Pd   -0.01729   -0.00865    0.00293
 19 Pd   -0.01360    0.00579   -0.00015
 20 Pd    0.00465    0.00445   -0.01827
 21 Pd    0.00025   -0.00806   -0.02414
 22 Pd    0.00400   -0.00864   -0.00129
 23 Pd    0.00169   -0.00439    0.00369
 24 Pd   -0.01984    0.00320    0.00973
 25 Pd   -0.00825   -0.00315    0.02343
 26 Pd    0.00405   -0.00807   -0.01035
 27 Pd    0.01310   -0.00119    0.00094
 28 Pd   -0.00709   -0.01539    0.02266
 29 Pd    0.00328   -0.00044   -0.02863
 30 Pd   -0.00371    0.00653    0.00311
 31 Pd    0.00338   -0.01838    0.00600
 32 Pd    0.00003   -0.00249    0.01923
 33 Pd    0.00556   -0.00113   -0.02660
 34 Au   -0.01835   -0.00137   -0.00127
 35 Pd   -0.00577    0.01208   -0.00176
 36 Pd   -0.00085   -0.01439   -0.03103
 37 Au   -0.00048   -0.00317    0.03238

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.698    21.697   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     92.321    92.321   1.5% ||
Hamiltonian:                                16.403     0.081   0.0% |
 Atomic:                                     1.863     0.800   0.0% |
  XC Correction:                             1.062     1.062   0.0% |
 Calculate atomic Hamiltonians:              8.896     8.896   0.1% |
 Communicate:                                0.310     0.310   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 5.180     5.180   0.1% |
LCAO initialization:                        57.700     0.653   0.0% |
 LCAO eigensolver:                           5.834     0.002   0.0% |
  Calculate projections:                     0.034     0.034   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.278     0.278   0.0% |
  Potential matrix:                          5.447     5.447   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              49.567    49.567   0.8% |
 Set positions (LCAO WFS):                   1.646     0.306   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.951     0.951   0.0% |
  ST tci:                                    0.283     0.283   0.0% |
  mktci:                                     0.104     0.104   0.0% |
PWDescriptor:                                0.629     0.629   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                                6018.516   131.722   2.1% ||
 Davidson:                                5068.011   932.035  14.9% |-----|
  Apply H:                                 533.169   520.786   8.3% |--|
   HMM T:                                   12.382    12.382   0.2% |
  Subspace diag:                           883.500     0.047   0.0% |
   calc_h_matrix:                          666.182   123.240   2.0% ||
    Apply H:                               542.942   530.198   8.5% |--|
     HMM T:                                 12.745    12.745   0.2% |
   diagonalize:                             18.190    18.190   0.3% |
   rotate_psi:                             199.081   199.081   3.2% ||
  calc. matrices:                         1820.233   752.920  12.1% |----|
   Apply H:                               1067.313  1042.535  16.7% |------|
    HMM T:                                  24.778    24.778   0.4% |
  diagonalize:                             540.851   540.851   8.7% |--|
  rotate_psi:                              358.224   358.224   5.7% |-|
 Density:                                  507.335     0.008   0.0% |
  Atomic density matrices:                   1.592     1.592   0.0% |
  Mix:                                     206.834   206.834   3.3% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          298.792   298.784   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              291.470     1.940   0.0% |
  Atomic:                                   36.798    17.349   0.3% |
   XC Correction:                           19.449    19.449   0.3% |
  Calculate atomic Hamiltonians:           156.392   156.392   2.5% ||
  Communicate:                               3.584     3.584   0.1% |
  Poisson:                                   1.196     1.196   0.0% |
  XC 3D grid:                               91.560    91.560   1.5% ||
 Orthonormalize:                            19.977     0.003   0.0% |
  calc_s_matrix:                             2.810     2.810   0.0% |
  inverse-cholesky:                          0.372     0.372   0.0% |
  projections:                              11.716    11.716   0.2% |
  rotate_psi_s:                              5.075     5.075   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.980    37.980   0.6% |
-------------------------------------------------------------------
Total:                                              6245.296 100.0%

Memory usage: 891.57 MiB
Date: Mon Mar 27 01:52:44 2023
