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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 05:05:06 2023
Arch:   x86_64
Pid:    77534
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 173.79 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Au     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 Au     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 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 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:07:24  -143.665460
iter:   2 05:08:06  -134.249345  -1.34  -1.21
iter:   3 05:08:53  -146.308079  -1.33  -1.27
iter:   4 05:09:36  -131.977229  -1.19  -1.23
iter:   5 05:10:20  -122.876797  -0.69  -1.35
iter:   6 05:11:06  -115.444481  -1.79  -1.71
iter:   7 05:11:48  -113.069753  -2.11  -1.79
iter:   8 05:12:32  -112.436276  -2.08  -1.84
iter:   9 05:13:13  -112.732946  -2.40  -1.95
iter:  10 05:14:01  -111.584545  -2.59  -1.99
iter:  11 05:14:46  -111.474566  -2.85  -2.15
iter:  12 05:15:25  -111.349755c -3.05  -2.24
iter:  13 05:16:11  -111.264120c -3.21  -2.28
iter:  14 05:16:54  -111.433935c -3.21  -2.36
iter:  15 05:17:40  -111.135282  -3.17  -2.36
iter:  16 05:18:19  -111.115618  -3.59  -2.70
iter:  17 05:19:05  -111.111080c -4.12  -2.92
iter:  18 05:19:52  -111.114058c -4.17  -3.03
iter:  19 05:20:32  -111.106373c -4.50  -3.06
iter:  20 05:21:17  -111.107142c -5.18  -3.27
iter:  21 05:22:00  -111.107341c -5.36  -3.32
iter:  22 05:22:48  -111.105947c -5.26  -3.35
iter:  23 05:23:31  -111.105656c -5.29  -3.46
iter:  24 05:24:12  -111.105643c -5.78  -3.62
iter:  25 05:25:00  -111.105983c -5.65  -3.76
iter:  26 05:25:39  -111.105690c -6.57  -3.97
iter:  27 05:26:23  -111.105858c -6.62  -4.07c
iter:  28 05:27:04  -111.105639c -6.53  -4.04c
iter:  29 05:27:53  -111.105597c -6.74  -4.18c
iter:  30 05:28:38  -111.105565c -7.17  -4.34c
iter:  31 05:29:18  -111.105567c -7.26  -4.44c
iter:  32 05:30:07  -111.105611c -7.30  -4.56c
iter:  33 05:30:47  -111.105551c -7.70c -4.57c

Converged after 33 iterations.

Dipole moment: (-0.096750, 0.513054, -0.138099) |e|*Ang

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

Kinetic:       -176.900077
Potential:      +17.677975
External:        +0.000000
XC:             +51.746817
Entropy (-ST):   -2.066121
Local:           -2.597207
--------------------------
Free energy:   -112.138612
Extrapolated:  -111.105551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.39353    1.44369
  0   288     -0.38299    1.40039
  0   289     -0.36076    1.30315
  0   290     -0.32535    1.13509

  1   287     -0.38369    1.40333
  1   288     -0.36346    1.31534
  1   289     -0.33252    1.17012
  1   290     -0.31010    1.05962


Fermi level: -0.29817

No gap

Forces in eV/Ang:
  0 Pd    0.29328    0.09258    0.61587
  1 Pd    0.08099   -0.01767    0.44013
  2 Pd   -0.02785   -0.01486   -0.04772
  3 Pd   -0.06912    0.20810   -0.23459
  4 Pd    0.04273   -0.15035   -0.17727
  5 Pd    0.17879    0.04404   -0.34201
  6 Pd   -0.34055    0.10970   -0.32656
  7 Pd   -0.21995    0.08325   -0.28135
  8 Au    0.24764   -0.01900   -0.35761
  9 Au   -0.28981   -0.05725    0.13268
 10 Pd    0.22987    0.03209   -0.04837
 11 Pd    0.15383   -0.11196    0.27072
 12 Pd   -0.18654    0.04214    0.08152
 13 Au   -0.02216    0.31689   -0.28426
 14 Pd   -0.15365   -0.36410    0.18146
 15 Au    0.36886    0.22162    0.07222
 16 Pd    0.03933   -0.01714   -0.02961
 17 Pd    0.12102   -0.16696    0.10015
 18 Pd    0.36864    0.39011    0.26255
 19 Pd   -0.11188   -0.22366    0.37193
 20 Pd   -0.01881   -0.13720   -0.05446
 21 Au   -0.18254   -0.06069    0.60070
 22 Pd   -0.20442   -0.01355    0.00500
 23 Pd    0.11617    0.12742   -0.20882
 24 Pd   -0.01688    0.01354    0.27546
 25 Pd   -0.21568   -0.03411   -0.08553
 26 Au    0.22105   -0.20740   -0.56623
 27 Pd   -0.06552   -0.16810   -0.39137
 28 Pd   -0.08302    0.00733   -0.29298
 29 Pd    0.22010   -0.06150    0.06318
 30 Pd   -0.26652   -0.15494   -0.16794
 31 Pd    0.17634    0.24658    0.09925
 32 Au   -0.17520   -0.16002   -0.04728
 33 Pd   -0.06103    0.13378   -0.09074
 34 Au   -0.26907   -0.15773    0.21640
 35 Pd    0.19825    0.19766    0.47097
 36 Pd    0.15728    0.08466    0.03615
 37 Pd   -0.22691   -0.13787   -0.26848
 38 Au   -0.00436    0.08817    0.04276

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308975    0.009258   10.130601    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082579    2.196445   10.113026    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584615    4.028569   10.883467    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785655    1.852652   10.864780    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283921    3.648651   11.689737    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.502694    1.469879   11.673263    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937841    3.308287   12.494033    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155068    1.107431   12.498554    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.714747    2.929049   13.310153    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.866170    0.727012   13.359182    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.405218    2.567789   14.160302    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602782    0.355173   14.192211    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055826    2.202426   14.992516    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277431    0.031689   14.955938    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777202    1.795433   15.821736    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.624285    4.052216   15.810811    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488748    1.463760   16.619853    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291749    3.646990   16.632829    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213928    1.138117   17.468294    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.960708    3.274951   17.479232    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893270    0.719017   18.255818    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.671729    2.924879   18.321334    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.566957    0.365013   19.080990    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.393849    2.577322   19.059607    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.867623    4.397777   10.096560    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.642576    6.591224   10.060461    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.404336    6.207526   10.831616    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.067928    5.845087   11.668327    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758426    5.496262   12.497391    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.506825    5.123010   13.352232    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.150412    4.747297   14.148346    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.681778    6.619293   14.994289    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.851792    4.380421   14.979636    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376129    6.241643   15.794515    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.047572    5.846124   16.644454    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.786553    5.515295   17.489137    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500543    5.137627   18.264880    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.154373    4.749004   19.053641    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971460    6.969820   19.084766    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:31:57  -122.383120  -1.29
iter:   2 05:32:45  -173.510918  -0.89  -1.69
iter:   3 05:33:26  -117.670083  -1.44  -1.32
iter:   4 05:34:11  -112.960261  -2.06  -1.91
iter:   5 05:35:00  -112.050734  -2.68  -2.20
iter:   6 05:35:43  -111.910145  -3.40  -2.32
iter:   7 05:36:28  -111.710030  -2.59  -2.37
iter:   8 05:37:10  -111.465077  -3.67  -2.41
iter:   9 05:37:58  -111.429008c -3.53  -2.66
iter:  10 05:38:47  -111.426477c -3.74  -2.79
iter:  11 05:39:25  -111.413423c -4.31  -2.89
iter:  12 05:40:12  -111.417055c -4.63  -2.98
iter:  13 05:40:55  -111.409319c -5.04  -2.95
iter:  14 05:41:39  -111.405967c -4.59  -3.08
iter:  15 05:42:20  -111.409038c -4.75  -3.23
iter:  16 05:43:06  -111.405809c -4.90  -3.24
iter:  17 05:43:54  -111.405790c -5.12  -3.47
iter:  18 05:44:33  -111.407058c -5.12  -3.62
iter:  19 05:45:18  -111.405922c -5.75  -3.53
iter:  20 05:46:01  -111.405226c -5.48  -3.55
iter:  21 05:46:48  -111.405101c -5.86  -3.85
iter:  22 05:47:31  -111.405060c -6.31  -3.93
iter:  23 05:48:15  -111.404857c -6.09  -4.00c
iter:  24 05:49:02  -111.404911c -6.68  -4.15c
iter:  25 05:49:43  -111.404968c -6.79  -4.30c
iter:  26 05:50:28  -111.405023c -6.96  -4.52c
iter:  27 05:51:10  -111.405089c -7.28  -4.67c
iter:  28 05:51:57  -111.405005c -7.73c -4.58c

Converged after 28 iterations.

Dipole moment: (-1.396706, -1.789390, 0.136422) |e|*Ang

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

Kinetic:       -184.550255
Potential:      +24.137952
External:        +0.000000
XC:             +52.654244
Entropy (-ST):   -2.063481
Local:           -2.615205
--------------------------
Free energy:   -112.436745
Extrapolated:  -111.405005

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.40465    1.45283
  0   288     -0.39397    1.40938
  0   289     -0.36791    1.29546
  0   290     -0.33209    1.12481

  1   287     -0.39565    1.41636
  1   288     -0.37032    1.30642
  1   289     -0.32540    1.09177
  1   290     -0.31289    1.02943


Fermi level: -0.30700

No gap

Forces in eV/Ang:
  0 Pd    0.15472    0.03099    0.22143
  1 Pd    0.05927   -0.00543    0.10955
  2 Pd    0.07001    0.06119   -0.11712
  3 Pd   -0.01305   -0.02237   -0.06381
  4 Pd   -0.11200   -0.01613   -0.21142
  5 Pd   -0.03503   -0.01761   -0.20711
  6 Pd   -0.05500    0.00847    0.05931
  7 Pd   -0.06990    0.03843    0.04241
  8 Au   -0.01073   -0.10095    0.03537
  9 Au    0.05305    0.01466   -0.15476
 10 Pd   -0.01087    0.03755   -0.07115
 11 Pd   -0.03074   -0.00382   -0.13185
 12 Pd   -0.01831    0.06977   -0.00518
 13 Au    0.07830   -0.14563    0.05699
 14 Pd    0.07786    0.15977    0.04601
 15 Au   -0.13889   -0.06269    0.09761
 16 Pd    0.00928    0.04344    0.07255
 17 Pd    0.03279   -0.07405   -0.05624
 18 Pd    0.08044   -0.01570    0.16576
 19 Pd    0.11176    0.00047    0.23665
 20 Pd    0.02294   -0.08381    0.11802
 21 Au   -0.06746    0.05300    0.23386
 22 Pd   -0.07650    0.04173    0.04165
 23 Pd   -0.00196    0.01756   -0.09760
 24 Pd    0.00927   -0.02744    0.02682
 25 Pd    0.07980   -0.02162   -0.03872
 26 Au   -0.00309    0.03623   -0.26223
 27 Pd   -0.17173   -0.06812   -0.13592
 28 Pd   -0.05712   -0.00646    0.03144
 29 Pd    0.05865    0.06043   -0.16065
 30 Pd    0.01654    0.02324   -0.04379
 31 Pd   -0.18057   -0.10269    0.04861
 32 Au    0.06111    0.01077    0.04735
 33 Pd    0.08406    0.02414    0.00553
 34 Au    0.12541    0.01980   -0.11530
 35 Pd    0.03765    0.00057    0.18070
 36 Pd    0.03810    0.00982    0.05244
 37 Pd   -0.12264   -0.06161   -0.02909
 38 Au   -0.08383    0.07693   -0.00291

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.332766    0.014735   10.168772    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091034    2.195455   10.134758    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592006    4.035228   10.869122    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782715    1.854477   10.852580    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272059    3.643654   11.661924    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.502461    1.468798   11.642479    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.924417    3.311558   12.493927    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142481    1.113559   12.497471    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.718729    2.917149   13.306667    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.866123    0.727478   13.344339    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408812    2.572742   14.151180    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602513    0.352384   14.182879    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049819    2.211261   14.993639    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285886    0.021757   14.956457    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782843    1.805982   15.830792    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.616214    4.049732   15.823449    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490632    1.468348   16.627496    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298029    3.635044   16.628527    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230840    1.144527   17.492698    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971089    3.270304   17.514011    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895488    0.706585   18.268119    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.660207    2.929641   18.360603    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553946    0.369483   19.085840    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396067    2.582001   19.044098    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868324    4.394936   10.105405    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.647134    6.588043   10.054251    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.408630    6.207295   10.789840    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.046986    5.833793   11.644616    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750173    5.495680   12.494816    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518132    5.128602   13.335258    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.146695    4.746688   14.139827    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664912    6.612776   15.001913    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.855071    4.378286   14.984036    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384423    6.247205   15.793238    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.056205    5.845065   16.635867    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795009    5.519514   17.519622    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.508190    5.140525   18.271614    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.135631    4.739088   19.044685    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.961817    6.980438   19.085332    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:53:03  -115.535915  -1.85
iter:   2 05:53:49  -140.766734  -1.35  -1.90
iter:   3 05:54:33  -114.094303  -1.89  -1.52
iter:   4 05:55:18  -111.936531  -2.48  -2.13
iter:   5 05:55:58  -111.615391  -3.20  -2.46
iter:   6 05:56:46  -111.641011  -3.96  -2.65
iter:   7 05:57:26  -111.514630c -3.44  -2.63
iter:   8 05:58:11  -111.506340c -4.46  -2.94
iter:   9 05:59:01  -111.499395c -4.24  -3.00
iter:  10 05:59:42  -111.497840c -4.77  -3.17
iter:  11 06:00:26  -111.496461c -5.07  -3.24
iter:  12 06:01:05  -111.499892c -5.03  -3.32
iter:  13 06:01:52  -111.495346c -5.23  -3.21
iter:  14 06:02:33  -111.494720c -5.38  -3.56
iter:  15 06:03:17  -111.494569c -5.75  -3.66
iter:  16 06:04:03  -111.494359c -5.99  -3.79
iter:  17 06:04:45  -111.494463c -5.94  -3.95
iter:  18 06:05:32  -111.494470c -6.22  -4.07c
iter:  19 06:06:10  -111.494258c -6.54  -4.15c
iter:  20 06:06:55  -111.494377c -6.67  -4.01c
iter:  21 06:07:43  -111.494297c -6.87  -4.35c
iter:  22 06:08:20  -111.494312c -7.09  -4.48c
iter:  23 06:08:59  -111.494326c -7.36  -4.56c
iter:  24 06:09:36  -111.494370c -7.37  -4.65c
iter:  25 06:10:15  -111.494455c -7.54c -4.81c

Converged after 25 iterations.

Dipole moment: (-0.997791, -2.050215, 0.172483) |e|*Ang

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

Kinetic:       -188.595819
Potential:      +27.435072
External:        +0.000000
XC:             +53.300612
Entropy (-ST):   -2.051097
Local:           -2.608772
--------------------------
Free energy:   -112.520004
Extrapolated:  -111.494455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41495    1.45954
  0   288     -0.40122    1.40373
  0   289     -0.37384    1.28320
  0   290     -0.34005    1.12163

  1   287     -0.40564    1.42203
  1   288     -0.37775    1.30108
  1   289     -0.32407    1.04231
  1   290     -0.31832    1.01359


Fermi level: -0.31560

No gap

Forces in eV/Ang:
  0 Pd    0.07750   -0.01821   -0.01607
  1 Pd    0.04259   -0.00315   -0.02696
  2 Pd    0.00874    0.02670   -0.06794
  3 Pd    0.04187   -0.01131   -0.03212
  4 Pd   -0.09822    0.01916   -0.15377
  5 Pd   -0.09836    0.00526   -0.12014
  6 Pd    0.02547    0.01127    0.12886
  7 Pd   -0.00326    0.00525    0.19542
  8 Au   -0.00557    0.01299   -0.00170
  9 Au    0.02261   -0.00243   -0.02481
 10 Pd   -0.08141   -0.00883   -0.03847
 11 Pd    0.01045    0.02446   -0.12762
 12 Pd    0.06960   -0.02311    0.02427
 13 Au   -0.03953   -0.03259    0.02314
 14 Pd   -0.00069    0.04975    0.02481
 15 Au   -0.04784   -0.01398    0.03296
 16 Pd    0.01037    0.00361    0.00794
 17 Pd    0.01770    0.01940   -0.09976
 18 Pd    0.02673   -0.06112    0.06058
 19 Pd    0.08116    0.06127    0.11664
 20 Pd    0.04335   -0.02974    0.06941
 21 Au   -0.00277    0.04834    0.14464
 22 Pd    0.02240    0.01050    0.02377
 23 Pd   -0.05589   -0.01147   -0.01467
 24 Pd    0.03191   -0.03176   -0.02332
 25 Pd    0.11492   -0.03100   -0.01589
 26 Au   -0.03566    0.05802   -0.19137
 27 Pd   -0.12390   -0.03212    0.00246
 28 Pd   -0.00344   -0.02334    0.03390
 29 Pd   -0.05638    0.03421   -0.08769
 30 Pd    0.03870    0.04380   -0.03944
 31 Pd   -0.00029   -0.02769   -0.01029
 32 Au    0.04260   -0.03958    0.06397
 33 Pd    0.00652   -0.03128   -0.02803
 34 Au    0.09797    0.01186   -0.01236
 35 Pd   -0.01588   -0.04164    0.11731
 36 Pd   -0.01567   -0.02985    0.01351
 37 Pd   -0.02223    0.02262   -0.01876
 38 Au   -0.12432    0.02598   -0.00503

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.359790    0.015539   10.191711    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102717    2.194265   10.146239    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596252    4.042214   10.851267    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787146    1.856428   10.838745    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251732    3.642390   11.622571    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489151    1.469793   11.604865    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.917760    3.316358   12.509869    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133306    1.118274   12.524290    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.723109    2.913737   13.299775    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.865599    0.726478   13.335740    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400623    2.573957   14.140328    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606258    0.353485   14.162199    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055675    2.212035   14.999179    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282951    0.016689   14.956345    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783021    1.813398   15.841321    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.610259    4.049558   15.835301    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493680    1.470695   16.631700    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305341    3.630534   16.612089    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.247789    1.143103   17.516844    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987050    3.274895   17.553244    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903135    0.694414   18.283858    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.652109    2.938609   18.409546    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548914    0.372933   19.091845    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.389743    2.584030   19.031971    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873502    4.388795   10.109472    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664470    6.581198   10.047765    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.407948    6.213534   10.732804    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.017023    5.821301   11.629037    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.744819    5.491791   12.494946    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517197    5.135659   13.314664    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.147470    4.751230   14.127383    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659975    6.608991   15.005022    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.860839    4.368733   14.995539    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388238    6.246539   15.786897    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.071854    5.844254   16.633198    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.798998    5.517509   17.558487    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.511274    5.138221   18.277247    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.120619    4.736398   19.033929    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.937615    6.990512   19.085384    ( 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 06:11:08  -113.573338  -1.84
iter:   2 06:11:49  -112.708799  -2.03  -2.04
iter:   3 06:12:24  -112.378182  -2.74  -2.25
iter:   4 06:13:16  -111.757641  -3.21  -2.22
iter:   5 06:14:21  -111.580592  -3.83  -2.50
iter:   6 06:15:12  -111.566372c -3.90  -2.88
iter:   7 06:15:56  -111.559701c -4.28  -2.96
iter:   8 06:16:36  -111.556192c -4.37  -3.08
iter:   9 06:17:12  -111.554773c -4.83  -3.19
iter:  10 06:17:48  -111.553808c -4.77  -3.29
iter:  11 06:18:26  -111.562047c -5.05  -3.53
iter:  12 06:19:05  -111.553459c -5.40  -3.24
iter:  13 06:19:46  -111.553592c -5.76  -3.67
iter:  14 06:20:28  -111.553314c -5.78  -3.77
iter:  15 06:21:10  -111.553305c -5.78  -3.90
iter:  16 06:21:53  -111.553116c -6.06  -4.01c
iter:  17 06:22:38  -111.552941c -6.50  -4.15c
iter:  18 06:23:21  -111.553089c -6.84  -4.08c
iter:  19 06:24:06  -111.552955c -6.55  -4.24c
iter:  20 06:24:51  -111.553009c -7.08  -4.44c
iter:  21 06:25:28  -111.553013c -7.27  -4.53c
iter:  22 06:26:12  -111.553055c -7.23  -4.62c
iter:  23 06:26:48  -111.553128c -7.49c -4.79c

Converged after 23 iterations.

Dipole moment: (-1.287496, -2.410531, 0.218678) |e|*Ang

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

Kinetic:       -193.796725
Potential:      +31.716677
External:        +0.000000
XC:             +54.155602
Entropy (-ST):   -2.035301
Local:           -2.611031
--------------------------
Free energy:   -112.570779
Extrapolated:  -111.553128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42869    1.46744
  0   288     -0.41309    1.40429
  0   289     -0.37847    1.25024
  0   290     -0.35362    1.13067

  1   287     -0.41635    1.41787
  1   288     -0.38956    1.30149
  1   289     -0.33298    1.02825
  1   290     -0.32720    0.99935


Fermi level: -0.32733

No gap

Forces in eV/Ang:
  0 Pd    0.03700   -0.02412   -0.05438
  1 Pd    0.01533   -0.02075   -0.00124
  2 Pd   -0.03389   -0.00037   -0.03944
  3 Pd    0.01919    0.01638    0.00525
  4 Pd   -0.01669   -0.01101   -0.04185
  5 Pd   -0.01434   -0.00230   -0.04317
  6 Pd    0.03099   -0.01429    0.04015
  7 Pd    0.01249   -0.00064    0.04483
  8 Au   -0.03276    0.05202   -0.00493
  9 Au    0.04443    0.00444    0.01147
 10 Pd   -0.04680    0.02824   -0.01682
 11 Pd   -0.03890    0.02974   -0.08072
 12 Pd    0.02953   -0.05283    0.07763
 13 Au   -0.03550   -0.00839    0.06205
 14 Pd    0.02071   -0.03628    0.03966
 15 Au    0.00195   -0.00884    0.00459
 16 Pd   -0.02826   -0.01695   -0.02095
 17 Pd    0.02572    0.03664   -0.05468
 18 Pd    0.00159   -0.02462   -0.03654
 19 Pd   -0.00142    0.03623    0.02150
 20 Pd    0.04240    0.01825    0.01129
 21 Au    0.04043   -0.00336    0.03477
 22 Pd    0.03576   -0.01644   -0.02373
 23 Pd   -0.04031   -0.00012    0.01717
 24 Pd    0.00777   -0.00250   -0.01067
 25 Pd    0.03340    0.01406    0.01489
 26 Au   -0.02895    0.02419   -0.08159
 27 Pd    0.00139    0.00763    0.02321
 28 Pd   -0.01455    0.00245    0.01846
 29 Pd   -0.03846    0.00875   -0.03820
 30 Pd   -0.00972   -0.00031   -0.01213
 31 Pd    0.04231   -0.01159    0.00765
 32 Au    0.02562    0.01958    0.06255
 33 Pd    0.01156   -0.02878   -0.03595
 34 Au    0.01862    0.00334   -0.00007
 35 Pd   -0.02659   -0.02228    0.03692
 36 Pd   -0.03066   -0.03375   -0.01556
 37 Pd    0.03041    0.03857   -0.00183
 38 Au   -0.08836   -0.00517    0.03961

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.373585    0.013500   10.195519    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108225    2.191128   10.152241    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593570    4.044360   10.840670    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789878    1.859629   10.834710    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244268    3.639657   11.605605    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485250    1.469588   11.587250    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.917988    3.316020   12.517297    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131015    1.120105   12.534183    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.720639    2.918190   13.296674    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.870795    0.726845   13.333783    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394003    2.578715   14.134733    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602036    0.356966   14.147041    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059327    2.206598   15.010749    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.278971    0.013833   14.964041    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786333    1.810753   15.850138    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.609000    4.048429   15.840030    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490837    1.469520   16.630756    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311212    3.632457   16.601534    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.254253    1.141347   17.520437    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990994    3.279341   17.568938    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910378    0.692551   18.289849    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.653938    2.940329   18.429829    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550394    0.372007   19.090497    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383871    2.585331   19.029365    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875507    4.386989   10.110658    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672174    6.581313   10.047493    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.405091    6.217373   10.704603    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008678    5.818085   11.625024    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740547    5.491362   12.496434    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514092    5.138771   13.303578    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.145225    4.751581   14.121981    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.662522    6.606310   15.007926    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.865379    4.369009   15.006394    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.391562    6.243723   15.780658    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.077815    5.844078   16.631863    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.797851    5.515244   17.575708    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.509225    5.133961   18.277261    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.118735    4.739258   19.029917    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.920232    6.993367   19.090804    ( 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 06:27:51  -111.988311  -2.54
iter:   2 06:28:25  -113.159880  -2.57  -2.38
iter:   3 06:29:11  -112.304793  -2.82  -2.15
iter:   4 06:29:54  -111.586086  -3.54  -2.29
iter:   5 06:30:29  -111.574604  -4.24  -3.07
iter:   6 06:31:11  -111.571517c -4.72  -3.20
iter:   7 06:31:50  -111.568834c -4.59  -3.30
iter:   8 06:32:29  -111.568564c -5.28  -3.48
iter:   9 06:33:16  -111.567757c -5.62  -3.58
iter:  10 06:33:59  -111.568724c -5.61  -3.65
iter:  11 06:34:54  -111.567676c -5.87  -3.73
iter:  12 06:35:43  -111.567774c -6.23  -3.91
iter:  13 06:36:26  -111.567685c -6.30  -3.98
iter:  14 06:37:07  -111.567595c -6.44  -4.19c
iter:  15 06:37:44  -111.567634c -6.66  -4.37c
iter:  16 06:38:23  -111.567534c -7.11  -4.47c
iter:  17 06:39:03  -111.567600c -7.42c -4.48c

Converged after 17 iterations.

Dipole moment: (-1.277596, -2.359310, 0.214405) |e|*Ang

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

Kinetic:       -195.584143
Potential:      +33.156130
External:        +0.000000
XC:             +54.480896
Entropy (-ST):   -2.029509
Local:           -2.605728
--------------------------
Free energy:   -112.582354
Extrapolated:  -111.567600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43499    1.47071
  0   288     -0.41874    1.40509
  0   289     -0.38020    1.23266
  0   290     -0.36037    1.13700

  1   287     -0.42114    1.41506
  1   288     -0.39484    1.30065
  1   289     -0.33906    1.03131
  1   290     -0.33252    0.99862


Fermi level: -0.33280

No gap

Forces in eV/Ang:
  0 Pd    0.00517   -0.01748   -0.04663
  1 Pd    0.00499   -0.01349   -0.00329
  2 Pd   -0.02792   -0.00901   -0.01350
  3 Pd    0.00957    0.02179    0.00740
  4 Pd    0.01301   -0.00072    0.00195
  5 Pd    0.01576    0.00346   -0.00382
  6 Pd    0.01101   -0.00988    0.02635
  7 Pd    0.00868   -0.00637    0.01948
  8 Au   -0.02109    0.04929   -0.00158
  9 Au    0.00131    0.01001    0.02260
 10 Pd   -0.00930   -0.00530   -0.00894
 11 Pd   -0.00233    0.01558   -0.04070
 12 Pd    0.02499   -0.02606    0.02527
 13 Au   -0.03425    0.02184    0.00737
 14 Pd    0.00809   -0.01402    0.01746
 15 Au    0.01282   -0.00673   -0.00509
 16 Pd   -0.00789   -0.00344   -0.02489
 17 Pd   -0.00460    0.01153    0.01222
 18 Pd   -0.02816   -0.01281   -0.00916
 19 Pd   -0.00662    0.00749   -0.00602
 20 Pd    0.01448    0.00955   -0.00672
 21 Au    0.01397   -0.00769   -0.00915
 22 Pd    0.00539   -0.02949   -0.03201
 23 Pd    0.01136    0.00674    0.00222
 24 Pd   -0.00643    0.00729   -0.00436
 25 Pd   -0.00862    0.01980    0.02188
 26 Au    0.00928   -0.01441   -0.02537
 27 Pd    0.02847    0.02042    0.02368
 28 Pd   -0.01202    0.02896    0.01517
 29 Pd   -0.02062   -0.00878   -0.02543
 30 Pd    0.00332   -0.01446   -0.01280
 31 Pd    0.03818   -0.01366    0.00896
 32 Au   -0.00073   -0.00911    0.03238
 33 Pd    0.00511   -0.03028   -0.02304
 34 Au   -0.00843    0.00777    0.01877
 35 Pd   -0.02166    0.00977    0.00789
 36 Pd   -0.00683   -0.00861   -0.02112
 37 Pd    0.01438    0.01590    0.00367
 38 Au   -0.03502   -0.00600    0.02422

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377456    0.011054   10.191302    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110125    2.188803   10.153430    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589880    4.043909   10.836449    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791504    1.862834   10.834674    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244049    3.638988   11.601811    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486415    1.469876   11.582630    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.919213    3.314695   12.522286    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131392    1.119808   12.538566    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.717365    2.924752   13.296193    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872279    0.728287   13.335464    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391557    2.579135   14.132236    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600721    0.359584   14.138405    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063059    2.202648   15.016052    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274341    0.015248   14.966784    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788447    1.809366   15.854169    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.609608    4.046977   15.840721    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489321    1.469093   16.627794    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311841    3.633918   16.600913    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.252157    1.139264   17.520660    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991409    3.281118   17.572098    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913649    0.693056   18.290667    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.655763    2.939908   18.433328    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550986    0.368292   19.086357    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384244    2.586501   19.028726    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875076    4.387471   10.110413    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672858    6.583792   10.050069    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.405698    6.216439   10.695127    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.010014    5.819815   11.626683    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.737943    5.494962   12.498857    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511204    5.138531   13.297508    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.145344    4.749919   14.119212    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666847    6.603484   15.009852    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.866460    4.368064   15.012732    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.393291    6.239469   15.776650    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.078477    5.845172   16.633339    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795038    5.516059   17.580596    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.508146    5.132132   18.274824    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.119662    4.741505   19.029587    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.912237    6.993484   19.094882    ( 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 06:40:06  -111.625528  -3.32
iter:   2 06:40:50  -112.783303  -3.14  -2.82
iter:   3 06:41:38  -111.584409  -3.49  -2.18
iter:   4 06:42:21  -111.572823  -4.40  -3.14
iter:   5 06:43:09  -111.572638c -5.12  -3.60
iter:   6 06:43:54  -111.571997c -5.51  -3.65
iter:   7 06:44:34  -111.571742c -5.58  -3.80
iter:   8 06:45:19  -111.571585c -6.06  -3.97
iter:   9 06:45:58  -111.572482c -6.18  -4.08c
iter:  10 06:46:41  -111.571581c -6.45  -3.84
iter:  11 06:47:25  -111.571690c -6.79  -4.27c
iter:  12 06:48:02  -111.571654c -6.91  -4.34c
iter:  13 06:48:46  -111.571666c -7.07  -4.42c
iter:  14 06:49:22  -111.571639c -7.17  -4.58c
iter:  15 06:50:01  -111.571596c -7.53c -4.73c

Converged after 15 iterations.

Dipole moment: (-1.293188, -2.349352, 0.213024) |e|*Ang

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

Kinetic:       -196.064620
Potential:      +33.556740
External:        +0.000000
XC:             +54.557053
Entropy (-ST):   -2.028809
Local:           -2.606364
--------------------------
Free energy:   -112.586001
Extrapolated:  -111.571596

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43569    1.46965
  0   288     -0.42039    1.40793
  0   289     -0.38030    1.22857
  0   290     -0.36152    1.13793

  1   287     -0.42205    1.41483
  1   288     -0.39566    1.29997
  1   289     -0.34034    1.03289
  1   290     -0.33421    1.00225


Fermi level: -0.33376

No gap

Forces in eV/Ang:
  0 Pd   -0.00414   -0.00637   -0.00936
  1 Pd    0.00093   -0.00122    0.01070
  2 Pd   -0.00349    0.00373   -0.00787
  3 Pd    0.00441    0.00230    0.01106
  4 Pd    0.01477    0.00738    0.00479
  5 Pd    0.01149    0.00295    0.00458
  6 Pd   -0.00600    0.00234   -0.00033
  7 Pd   -0.00256    0.00064   -0.01086
  8 Au   -0.00270    0.01714    0.00144
  9 Au    0.00477    0.00297    0.01836
 10 Pd    0.00783    0.00255   -0.00293
 11 Pd   -0.00781    0.00121   -0.01513
 12 Pd   -0.00380   -0.00971    0.01595
 13 Au   -0.00409    0.00738    0.00316
 14 Pd    0.00799   -0.01544    0.00356
 15 Au    0.01123   -0.00635   -0.00714
 16 Pd   -0.00650    0.00309   -0.00889
 17 Pd    0.00154   -0.00820    0.00606
 18 Pd   -0.00804   -0.00144    0.00307
 19 Pd   -0.00781   -0.01280    0.00105
 20 Pd   -0.00599    0.00178   -0.01067
 21 Au    0.00490   -0.00493   -0.01420
 22 Pd   -0.00430   -0.00611   -0.02732
 23 Pd    0.01186   -0.00339   -0.00338
 24 Pd   -0.01282    0.00833    0.01090
 25 Pd   -0.00504    0.00996    0.02360
 26 Au    0.01695   -0.01592   -0.00571
 27 Pd    0.01457    0.01063    0.00340
 28 Pd   -0.01002    0.01853    0.01202
 29 Pd    0.00841    0.00090   -0.01543
 30 Pd   -0.00554   -0.01017   -0.00353
 31 Pd    0.00706   -0.00321    0.00683
 32 Au   -0.01353    0.00546    0.01541
 33 Pd    0.00652   -0.01090   -0.03062
 34 Au   -0.01229   -0.00089    0.00519
 35 Pd   -0.00489    0.00956    0.00932
 36 Pd   -0.00479   -0.00102   -0.01248
 37 Pd    0.00398    0.00111    0.00780
 38 Au   -0.00717    0.00261    0.02488

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.062    17.062   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     75.967    75.967   1.2% |
Hamiltonian:                                15.891     0.074   0.0% |
 Atomic:                                     4.937     4.083   0.1% |
  XC Correction:                             0.855     0.855   0.0% |
 Calculate atomic Hamiltonians:              5.872     5.872   0.1% |
 Communicate:                                0.247     0.247   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 4.709     4.709   0.1% |
LCAO initialization:                        69.861     0.367   0.0% |
 LCAO eigensolver:                           4.923     0.002   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.302     0.302   0.0% |
  Orbital Layouts:                           0.275     0.275   0.0% |
  Potential matrix:                          4.264     4.264   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              63.432    63.432   1.0% |
 Set positions (LCAO WFS):                   1.140     0.259   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.584     0.584   0.0% |
  ST tci:                                    0.225     0.225   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.619     0.619   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                                6088.611   154.830   2.5% ||
 Davidson:                                5156.053   988.876  15.7% |-----|
  Apply H:                                 556.072   545.301   8.6% |--|
   HMM T:                                   10.771    10.771   0.2% |
  Subspace diag:                           928.207     0.044   0.0% |
   calc_h_matrix:                          692.996   147.533   2.3% ||
    Apply H:                               545.463   533.446   8.5% |--|
     HMM T:                                 12.017    12.017   0.2% |
   diagonalize:                             21.691    21.691   0.3% |
   rotate_psi:                             213.476   213.476   3.4% ||
  calc. matrices:                         2009.706   915.543  14.5% |-----|
   Apply H:                               1094.163  1072.590  17.0% |------|
    HMM T:                                  21.573    21.573   0.3% |
  diagonalize:                             304.475   304.475   4.8% |-|
  rotate_psi:                              368.717   368.717   5.8% |-|
 Density:                                  464.999     0.008   0.0% |
  Atomic density matrices:                   1.285     1.285   0.0% |
  Mix:                                     182.218   182.218   2.9% ||
  Multipole moments:                         0.106     0.106   0.0% |
  Pseudo density:                          281.383   281.375   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              295.497     1.740   0.0% |
  Atomic:                                   47.183    26.795   0.4% |
   XC Correction:                           20.388    20.388   0.3% |
  Calculate atomic Hamiltonians:           134.496   134.496   2.1% ||
  Communicate:                               3.704     3.704   0.1% |
  Poisson:                                   1.124     1.124   0.0% |
  XC 3D grid:                              107.250   107.250   1.7% ||
 Orthonormalize:                            17.232     0.003   0.0% |
  calc_s_matrix:                             3.034     3.034   0.0% |
  inverse-cholesky:                          0.283     0.283   0.0% |
  projections:                               9.416     9.416   0.1% |
  rotate_psi_s:                              4.496     4.496   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      38.504    38.504   0.6% |
-------------------------------------------------------------------
Total:                                              6306.561 100.0%

Memory usage: 921.59 MiB
Date: Mon Mar 27 06:50:13 2023
