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

User:   lacmarco@node029.cluster
Date:   Fri Mar 24 09:56:35 2023
Arch:   x86_64
Pid:    62370
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: -10381091.531122

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): 41564, 41666
  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*54*135 grid
  Fine grid: 84*108*270 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*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.60 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:00:53  -178.322493
iter:   2 10:02:27  -166.646574  -1.30  -1.20
iter:   3 10:03:52  -159.337309  -1.58  -1.27
iter:   4 10:05:13  -149.405608  -0.60  -1.31
iter:   5 10:06:33  -155.086682  -1.36  -1.65
iter:   6 10:07:54  -141.772821  -1.95  -1.64
iter:   7 10:09:13  -139.248166  -2.25  -1.84
iter:   8 10:10:28  -138.217402  -2.14  -1.92
iter:   9 10:12:07  -138.210948  -2.35  -2.03
iter:  10 10:13:14  -138.012485c -2.96  -2.11
iter:  11 10:14:21  -137.824007  -3.16  -2.17
iter:  12 10:15:33  -137.654226c -2.80  -2.25
iter:  13 10:16:45  -137.640616c -3.38  -2.39
iter:  14 10:17:57  -137.630534c -3.78  -2.49
iter:  15 10:19:08  -137.612108c -3.61  -2.54
iter:  16 10:20:20  -137.612386c -3.79  -2.64
iter:  17 10:21:33  -137.592047c -4.18  -2.69
iter:  18 10:22:45  -137.580768c -4.23  -2.74
iter:  19 10:23:58  -137.579521c -4.50  -2.82
iter:  20 10:25:12  -137.582145c -4.50  -2.89
iter:  21 10:26:28  -137.575826c -4.51  -2.94
iter:  22 10:27:40  -137.577708c -4.97  -3.03
iter:  23 10:28:52  -137.585711c -4.38  -3.08
iter:  24 10:30:04  -137.573498c -5.18  -3.07
iter:  25 10:31:42  -137.573070c -5.62  -3.41
iter:  26 10:32:50  -137.572645c -5.24  -3.52
iter:  27 10:33:48  -137.573107c -5.61  -3.67
iter:  28 10:34:46  -137.572630c -5.98  -3.67
iter:  29 10:35:43  -137.572531c -6.13  -3.76
iter:  30 10:36:42  -137.572505c -5.94  -3.98
iter:  31 10:37:45  -137.572465c -7.04  -4.22c
iter:  32 10:38:46  -137.572454c -7.18  -4.25c
iter:  33 10:39:43  -137.572450c -6.98  -4.38c
iter:  34 10:40:40  -137.572429c -7.65c -4.53c

Converged after 34 iterations.

Dipole moment: (-158.478511, -1.704465, -0.056633) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -227.063516
Potential:      +25.154424
External:        +0.000000
XC:             +69.111326
Entropy (-ST):   -2.636740
Local:           -3.456293
--------------------------
Free energy:   -138.890800
Extrapolated:  -137.572429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37034    1.49999
  0   358     -0.35495    1.44008
  0   359     -0.34434    1.39637
  0   360     -0.31472    1.26473

  1   357     -0.30715    1.22919
  1   358     -0.29129    1.15287
  1   359     -0.28712    1.13242
  1   360     -0.26332    1.01419


Fermi level: -0.26048

No gap

Forces in eV/Ang:
  0 Pd    0.12894   -0.08082    0.31660
  1 Pd    0.18313   -0.13177    0.34436
  2 Pd   -0.30582    0.10669   -0.01075
  3 Pd   -0.13536    0.10027   -0.03999
  4 Au    0.16802    0.03987   -0.60842
  5 Au   -0.15354   -0.13986   -0.62808
  6 Pd    0.08204    0.26160   -0.25903
  7 Pd   -0.06129   -0.11664   -0.14616
  8 Pd    0.03401    0.18969   -0.19094
  9 Au    0.07888   -0.25497   -0.36086
 10 Pd   -0.03662   -0.06536    0.23266
 11 Pd    0.21251   -0.21378    0.17474
 12 Au   -0.30584    0.26525   -0.19032
 13 Pd   -0.20098   -0.22215   -0.26809
 14 Au    0.15850   -0.09226    0.29151
 15 Au    0.10521    0.23441   -0.02377
 16 Pd    0.02248   -0.29702   -0.00082
 17 Pd    0.15719    0.22253    0.00445
 18 Au    0.02460   -0.06865    0.68000
 19 Pd    0.10736    0.26635    0.46970
 20 Pd    0.23155   -0.01798    0.09857
 21 Pd   -0.13385    0.01549    0.08885
 22 Pd   -0.15303   -0.06501   -0.40809
 23 Au   -0.11753    0.10401    0.18425
 24 Pd    0.12413   -0.03082    0.48520
 25 Pd   -0.04817   -0.08825    0.44170
 26 Pd   -0.01270    0.06583    0.00249
 27 Au    0.02725    0.12471   -0.44605
 28 Pd   -0.03999   -0.19391   -0.31192
 29 Pd    0.21988    0.09984   -0.19419
 30 Pd   -0.13284   -0.01077    0.09030
 31 Pd   -0.11158    0.03918   -0.05488
 32 Pd   -0.00772   -0.08858    0.20687
 33 Pd   -0.08191    0.06189    0.14250
 34 Pd    0.08223   -0.18965    0.12626
 35 Pd    0.04269    0.22525    0.21000
 36 Pd   -0.08465    0.17851   -0.15663
 37 Pd   -0.11211    0.35130   -0.18058
 38 Pd   -0.00205    0.05475   -0.22717
 39 Pd    0.02892   -0.34034   -0.07244
 40 Pd    0.19953   -0.12632   -0.03531
 41 Pd    0.14844   -0.21304    0.13659
 42 Pd   -0.06911    0.08437    0.34066
 43 Pd   -0.22243   -0.15289    0.17402
 44 Pd   -0.07385    0.10475   -0.01329
 45 Au   -0.02804   -0.11463    0.43385
 46 Pd    0.00947    0.06533   -0.38745
 47 Pd    0.05613    0.05183   -0.47643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293780   -0.008082   10.031660    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094385    2.185468   10.034436    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557525    4.041518   10.818312    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779384    1.842231   10.815388    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.297688    3.668395   11.577932    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.470346    1.451777   11.575965    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.981869    3.324127   12.432257    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172350    1.087658   12.443543    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693914    2.950496   13.258453    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903216    0.707385   13.241460    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379631    2.558550   14.120199    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609358    0.345063   14.114408    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.045488    2.225170   14.897288    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260788   -0.022215   14.889510    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.808770    1.822978   15.764857    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598628    4.054290   15.733329    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487948    1.436061   16.555011    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296605    3.686662   16.555538    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.180939    1.092458   17.442480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984401    3.324602   17.421450    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918483    0.731084   18.203723    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677129    2.933075   18.202751    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572804    0.359939   18.972444    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.371540    2.575487   19.031678    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883671    4.394208   10.048520    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661627    6.587110   10.044170    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177209    8.434723   10.819636    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.386018    6.241965   10.774782    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867259    8.042307   11.607581    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.098060    5.873037   11.619354    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550753    7.694181   12.467190    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757693    5.500531   12.452671    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280114    7.319958   13.298233    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.477509    5.136360   13.291796    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981888    6.943411   14.109559    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182748    4.786256   14.117933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657979    6.613786   14.900657    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860047    4.432420   14.898261    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383087    6.234969   15.712989    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.181371    8.394106   15.728462    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096025    5.850422   16.551562    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886103    8.040394   16.568752    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761940    5.505050   17.408545    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.541795    7.679969   17.391881    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478315    5.140647   18.192537    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.278082    7.317354   18.237252    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.179426    4.770264   18.974508    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.979278    6.967559   18.965610    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:42:22  -144.795887  -1.37
iter:   2 10:43:49  -158.271266  -1.45  -1.86
iter:   3 10:45:18  -141.737129  -1.82  -1.64
iter:   4 10:46:48  -138.513053  -2.50  -2.01
iter:   5 10:48:09  -138.310524  -2.85  -2.38
iter:   6 10:49:30  -138.088340  -3.34  -2.39
iter:   7 10:51:08  -137.976519c -3.45  -2.58
iter:   8 10:52:27  -137.953399c -3.76  -2.75
iter:   9 10:53:48  -137.952303c -3.89  -2.87
iter:  10 10:55:27  -137.952529c -4.47  -2.97
iter:  11 10:57:03  -137.943381c -4.85  -2.99
iter:  12 10:58:29  -137.941102c -4.49  -3.12
iter:  13 11:00:09  -137.942822c -4.76  -3.28
iter:  14 11:01:50  -137.942266c -5.14  -3.33
iter:  15 11:04:14  -137.941001c -5.60  -3.40
iter:  16 11:05:36  -137.943087c -5.23  -3.51
iter:  17 11:06:54  -137.940190c -5.50  -3.41
iter:  18 11:08:23  -137.939673c -5.73  -3.68
iter:  19 11:09:55  -137.939490c -6.11  -3.86
iter:  20 11:11:30  -137.939586c -6.41  -3.90
iter:  21 11:13:03  -137.939412c -6.25  -3.95
iter:  22 11:14:34  -137.939509c -6.34  -4.11c
iter:  23 11:15:53  -137.939370c -6.78  -3.98
iter:  24 11:17:11  -137.939364c -7.11  -4.24c
iter:  25 11:18:43  -137.939347c -7.31  -4.28c
iter:  26 11:20:39  -137.939401c -7.25  -4.31c
iter:  27 11:21:54  -137.939384c -7.33  -4.36c
iter:  28 11:23:11  -137.939390c -7.54c -4.51c

Converged after 28 iterations.

Dipole moment: (-157.760908, -1.689574, -0.056671) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -236.124973
Potential:      +32.982027
External:        +0.000000
XC:             +69.936258
Entropy (-ST):   -2.632654
Local:           -3.416376
--------------------------
Free energy:   -139.255717
Extrapolated:  -137.939390

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37862    1.50274
  0   358     -0.35826    1.42286
  0   359     -0.34511    1.36742
  0   360     -0.31248    1.21869

  1   357     -0.31139    1.21346
  1   358     -0.29976    1.15735
  1   359     -0.29254    1.12197
  1   360     -0.26825    1.00113


Fermi level: -0.26803

No gap

Forces in eV/Ang:
  0 Pd    0.07852   -0.06140    0.12859
  1 Pd    0.14065   -0.12407    0.12019
  2 Pd   -0.01063    0.06354    0.02438
  3 Pd   -0.01743   -0.00589   -0.07014
  4 Au   -0.08940    0.09278   -0.22484
  5 Au   -0.11838    0.02733   -0.28107
  6 Pd   -0.04247    0.05818    0.07529
  7 Pd   -0.09231    0.02986    0.03675
  8 Pd    0.01834   -0.04761    0.02124
  9 Au    0.09936    0.02589    0.09427
 10 Pd   -0.09305   -0.00942   -0.12745
 11 Pd   -0.07143    0.02134   -0.08276
 12 Au    0.11681   -0.08697    0.05547
 13 Pd    0.07352   -0.01472    0.05594
 14 Au   -0.14119    0.02987   -0.12419
 15 Au   -0.09533    0.04038    0.07536
 16 Pd    0.16268   -0.03463    0.05219
 17 Pd    0.03197   -0.01615    0.08639
 18 Au    0.10036   -0.04697    0.24251
 19 Pd    0.09290    0.01870    0.17512
 20 Pd    0.00453   -0.02571    0.03282
 21 Pd    0.00215    0.08776    0.06550
 22 Pd   -0.04970   -0.00332   -0.18683
 23 Au   -0.14741    0.11430    0.04352
 24 Pd    0.04967    0.01342    0.16801
 25 Pd   -0.03215   -0.02507    0.23789
 26 Pd    0.01074   -0.06959   -0.05843
 27 Au    0.08709   -0.03073   -0.13682
 28 Pd   -0.03509   -0.05746   -0.18832
 29 Pd   -0.02682    0.13129   -0.11115
 30 Pd   -0.04277   -0.04253   -0.01589
 31 Pd   -0.01613    0.09310    0.10685
 32 Pd   -0.01268   -0.09561   -0.08828
 33 Pd    0.07382    0.00312   -0.16517
 34 Pd    0.03855    0.03914   -0.02591
 35 Pd   -0.06473    0.08023   -0.12771
 36 Pd   -0.04629   -0.02482    0.00614
 37 Pd    0.07685   -0.03293    0.01585
 38 Pd   -0.00827    0.10518    0.06948
 39 Pd   -0.04374    0.02632    0.05630
 40 Pd    0.05680    0.00030   -0.01777
 41 Pd    0.01646   -0.13071   -0.08834
 42 Pd    0.06047   -0.05509    0.18500
 43 Pd    0.02442   -0.13088    0.09070
 44 Pd   -0.06198    0.04302   -0.00424
 45 Au   -0.06957   -0.00183    0.16206
 46 Pd   -0.00938    0.02492   -0.17644
 47 Pd    0.02260    0.00296   -0.22991

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306582   -0.017622   10.055107    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116191    2.166934   10.057491    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549007    4.051933   10.821091    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774031    1.843858   10.805721    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.290521    3.680874   11.535645    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.452007    1.451886   11.526222    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978516    3.337520   12.435527    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159425    1.088627   12.444675    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696996    2.949038   13.256602    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.917432    0.704606   13.244695    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367194    2.555840   14.109819    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605473    0.342687   14.108224    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.052822    2.220593   14.899709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265204   -0.029274   14.890161    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.794936    1.824524   15.756268    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589245    4.064829   15.742145    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508714    1.424765   16.561484    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304281    3.689889   16.566389    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194003    1.084999   17.488647    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998484    3.333196   17.454287    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924495    0.727463   18.210125    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674246    2.944357   18.212990    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563021    0.357997   18.939600    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.350437    2.592153   19.041427    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892770    4.395152   10.080837    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656494    6.581915   10.084156    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178246    8.427614   10.812427    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.397493    6.241077   10.747266    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861953    8.030596   11.576815    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.099898    5.891718   11.600957    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542306    7.688637   12.467338    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753060    5.513034   12.464671    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278355    7.305981   13.292120    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484764    5.138205   13.274602    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988619    6.943817   14.109308    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175700    4.801537   14.106987    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.650229    6.614900   14.897734    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866969    4.436590   14.895984    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382011    6.249341   15.716287    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176611    8.389371   15.733761    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107785    5.847486   16.548521    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891643    8.019121   16.560976    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.767836    5.500182   17.439574    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.539598    7.660090   17.407259    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468867    5.148463   18.191697    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.268767    7.314429   18.267620    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178482    4.774901   18.943442    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.983410    6.969147   18.925799    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:25:14  -140.405992  -1.81
iter:   2 11:26:38  -139.339996  -2.07  -2.08
iter:   3 11:27:49  -139.456981  -2.67  -2.27
iter:   4 11:29:09  -138.356128  -3.07  -2.16
iter:   5 11:30:21  -138.090119  -3.78  -2.47
iter:   6 11:31:40  -138.072522c -3.90  -2.85
iter:   7 11:32:54  -138.062063c -4.41  -2.92
iter:   8 11:34:23  -138.056590c -4.11  -3.02
iter:   9 11:35:35  -138.055386c -4.64  -3.20
iter:  10 11:36:59  -138.059142c -4.90  -3.30
iter:  11 11:38:20  -138.059594c -5.07  -3.28
iter:  12 11:39:48  -138.053877c -5.01  -3.26
iter:  13 11:41:04  -138.054074c -5.41  -3.59
iter:  14 11:42:18  -138.053781c -5.79  -3.66
iter:  15 11:43:43  -138.053556c -5.96  -3.76
iter:  16 11:45:06  -138.053514c -5.85  -3.87
iter:  17 11:46:25  -138.053820c -6.02  -3.97
iter:  18 11:47:40  -138.053260c -6.40  -3.77
iter:  19 11:48:54  -138.053245c -6.87  -4.19c
iter:  20 11:50:17  -138.053233c -6.85  -4.24c
iter:  21 11:51:40  -138.053233c -6.95  -4.32c
iter:  22 11:53:28  -138.053242c -7.21  -4.41c
iter:  23 11:54:58  -138.053235c -7.43c -4.50c

Converged after 23 iterations.

Dipole moment: (-156.642660, -1.799183, -0.055964) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -237.197483
Potential:      +33.692406
External:        +0.000000
XC:             +70.195869
Entropy (-ST):   -2.621544
Local:           -3.433256
--------------------------
Free energy:   -139.364007
Extrapolated:  -138.053235

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38809    1.50223
  0   358     -0.36600    1.41518
  0   359     -0.34914    1.34302
  0   360     -0.31899    1.20387

  1   357     -0.31846    1.20135
  1   358     -0.30938    1.15740
  1   359     -0.29981    1.11043
  1   360     -0.27463    0.98497


Fermi level: -0.27763

No gap

Forces in eV/Ang:
  0 Pd    0.03314   -0.03600    0.01263
  1 Pd    0.06020   -0.07136    0.03676
  2 Pd    0.04929    0.01120    0.01310
  3 Pd    0.01391   -0.04537   -0.01869
  4 Au   -0.02899   -0.01951   -0.10239
  5 Au   -0.04193    0.02527   -0.12477
  6 Pd   -0.09817   -0.01115    0.15871
  7 Pd   -0.04734    0.07258    0.11151
  8 Pd    0.01488   -0.03030    0.00870
  9 Au   -0.04281    0.00195   -0.01780
 10 Pd   -0.00212    0.02310   -0.10832
 11 Pd   -0.01146    0.06229   -0.09883
 12 Au   -0.02916   -0.01173    0.10319
 13 Pd    0.05350    0.05801    0.08737
 14 Au    0.03155    0.01087    0.03265
 15 Au    0.01277   -0.05089   -0.00120
 16 Pd    0.06555    0.05037   -0.04003
 17 Pd   -0.00835   -0.11222   -0.07016
 18 Au    0.02547    0.04134    0.11038
 19 Pd    0.05158   -0.06811    0.04168
 20 Pd   -0.01897    0.00651   -0.02584
 21 Pd    0.00710    0.00453   -0.00252
 22 Pd   -0.00215    0.02097   -0.06301
 23 Au   -0.08959    0.07229    0.01481
 24 Pd   -0.00349    0.02653    0.02386
 25 Pd    0.01121   -0.00120    0.02832
 26 Pd    0.04998   -0.03218    0.00348
 27 Au    0.04655   -0.04237   -0.09630
 28 Pd   -0.06069    0.07507   -0.09832
 29 Pd   -0.05010    0.03973   -0.06908
 30 Pd    0.01307    0.04483    0.03176
 31 Pd   -0.01062    0.00862    0.17032
 32 Pd    0.00846    0.04978   -0.11147
 33 Pd    0.02907   -0.02641   -0.06857
 34 Pd   -0.04267    0.06466   -0.06765
 35 Pd   -0.02564   -0.08621   -0.08445
 36 Pd    0.04898   -0.04897    0.05035
 37 Pd    0.00822   -0.07988    0.07375
 38 Pd   -0.00710   -0.00928    0.07708
 39 Pd   -0.03108    0.04687    0.08163
 40 Pd   -0.02719   -0.00969   -0.10874
 41 Pd    0.00967    0.04826   -0.19265
 42 Pd    0.05759   -0.07534    0.09830
 43 Pd    0.05875   -0.02893    0.03636
 44 Pd   -0.01026    0.00216    0.03731
 45 Au   -0.03260    0.02561    0.07317
 46 Pd   -0.02409    0.01325   -0.00352
 47 Pd   -0.01527   -0.00765   -0.02752

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316991   -0.026761   10.068467    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134028    2.149267   10.074343    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.549420    4.058256   10.823729    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772582    1.839307   10.799375    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285951    3.682938   11.500190    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.438207    1.453830   11.484902    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964790    3.343533   12.455561    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147780    1.097628   12.458751    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700484    2.946497   13.255020    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.917328    0.701060   13.239319    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362208    2.557348   14.093965    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604942    0.348034   14.094470    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.047913    2.220377   14.912592    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271826   -0.026222   14.899388    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.796283    1.825515   15.761063    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588948    4.064093   15.744750    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525126    1.424467   16.558203    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307539    3.678073   16.560534    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.202278    1.087343   17.527340    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011626    3.329781   17.476591    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926554    0.726909   18.209883    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672729    2.949039   18.217166    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557640    0.359482   18.915053    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.329539    2.608994   19.048885    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896816    4.398778   10.100686    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655727    6.578971   10.106771    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185330    8.421481   10.810450    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.408147    6.236346   10.719555    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851337    8.034706   11.549209    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.096109    5.904731   11.582951    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539704    7.692768   12.472766    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748755    5.518965   12.491596    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278825    7.307015   13.277013    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490340    5.135905   13.260854    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.985996    6.950717   14.101339    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170227    4.797477   14.093966    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653343    6.610554   14.901892    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869227    4.430986   14.903311    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380641    6.253630   15.725470    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171025    8.390368   15.745992    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.110336    5.843728   16.532133    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896544    8.016038   16.533354    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777007    5.489097   17.467588    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.544422    7.647553   17.419502    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.463374    5.152626   18.196386    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.260764    7.315657   18.292998    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.174953    4.779051   18.927915    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.983364    6.969224   18.902964    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:56:49  -138.660046  -2.12
iter:   2 11:58:01  -139.782141  -2.50  -2.36
iter:   3 11:59:15  -139.059787  -2.77  -2.19
iter:   4 12:00:32  -138.135678  -3.40  -2.29
iter:   5 12:01:46  -138.120403  -4.03  -2.93
iter:   6 12:02:59  -138.113304c -4.41  -3.02
iter:   7 12:04:15  -138.110241c -4.43  -3.15
iter:   8 12:05:46  -138.109495c -4.79  -3.32
iter:   9 12:07:03  -138.109178c -5.12  -3.44
iter:  10 12:08:22  -138.109865c -5.21  -3.54
iter:  11 12:09:52  -138.108882c -5.44  -3.54
iter:  12 12:11:13  -138.108675c -5.74  -3.71
iter:  13 12:12:39  -138.108689c -6.01  -3.80
iter:  14 12:14:04  -138.108364c -6.07  -3.88
iter:  15 12:15:14  -138.108313c -6.07  -4.03c
iter:  16 12:16:39  -138.108314c -6.54  -4.17c
iter:  17 12:17:47  -138.108245c -6.75  -4.18c
iter:  18 12:18:44  -138.108241c -6.88  -4.23c
iter:  19 12:19:43  -138.108250c -7.09  -4.34c
iter:  20 12:20:41  -138.108208c -7.15  -4.43c
iter:  21 12:21:40  -138.108228c -7.45c -4.56c

Converged after 21 iterations.

Dipole moment: (-156.456114, -1.524206, -0.056297) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -238.973557
Potential:      +35.062853
External:        +0.000000
XC:             +70.529081
Entropy (-ST):   -2.609230
Local:           -3.421990
--------------------------
Free energy:   -139.412843
Extrapolated:  -138.108228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39434    1.49153
  0   358     -0.37411    1.41110
  0   359     -0.35563    1.33152
  0   360     -0.32802    1.20360

  1   357     -0.32468    1.18756
  1   358     -0.31591    1.14493
  1   359     -0.30857    1.10883
  1   360     -0.27998    0.96631


Fermi level: -0.28672

No gap

Forces in eV/Ang:
  0 Pd    0.02140   -0.00303   -0.01177
  1 Pd    0.00144   -0.01984    0.01253
  2 Pd    0.01901   -0.00812   -0.00001
  3 Pd    0.00476    0.01665    0.01514
  4 Au    0.02135   -0.06516   -0.03139
  5 Au    0.04551    0.00327   -0.02177
  6 Pd   -0.04243   -0.03755    0.07015
  7 Pd   -0.02507    0.05199    0.05419
  8 Pd   -0.02997   -0.02695    0.00030
  9 Au   -0.08288    0.06845    0.04095
 10 Pd    0.01217    0.02142   -0.08005
 11 Pd    0.02990    0.05235   -0.08213
 12 Au    0.00647   -0.03994    0.10786
 13 Pd    0.00914    0.03581    0.07355
 14 Au    0.05261   -0.02036   -0.01069
 15 Au    0.06414   -0.05447   -0.03517
 16 Pd    0.02391    0.04525   -0.05897
 17 Pd   -0.03440   -0.05935   -0.04146
 18 Au   -0.04960    0.06354    0.05231
 19 Pd   -0.02873   -0.04016   -0.01971
 20 Pd   -0.00965   -0.01202   -0.01411
 21 Pd    0.02093   -0.04409    0.00165
 22 Pd    0.01679    0.01266   -0.01877
 23 Au   -0.02152    0.02619   -0.00764
 24 Pd   -0.02150    0.00026    0.02849
 25 Pd    0.03039   -0.00102   -0.02689
 26 Pd   -0.00383    0.00213   -0.01456
 27 Au   -0.00377   -0.03002   -0.04574
 28 Pd    0.00827    0.05993   -0.01095
 29 Pd   -0.01193   -0.05976   -0.00710
 30 Pd    0.03515    0.05253    0.03140
 31 Pd   -0.01669   -0.02151    0.06027
 32 Pd   -0.03112    0.04541   -0.01159
 33 Pd    0.01839    0.01225    0.00408
 34 Pd   -0.06089    0.01429   -0.06136
 35 Pd   -0.03110   -0.04700   -0.04450
 36 Pd    0.06561   -0.01362    0.05980
 37 Pd   -0.01938   -0.04789    0.09751
 38 Pd    0.04055   -0.06326   -0.00079
 39 Pd   -0.01799    0.03846    0.03123
 40 Pd   -0.04958   -0.01903   -0.05578
 41 Pd    0.02351    0.05184   -0.09046
 42 Pd   -0.01131   -0.00227   -0.00376
 43 Pd    0.01496    0.06724   -0.00931
 44 Pd    0.04391   -0.03168    0.04108
 45 Au    0.01283    0.02750    0.01411
 46 Pd   -0.01906   -0.00505    0.02216
 47 Pd   -0.02678    0.00719    0.00008

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324265   -0.030738   10.073710    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.141656    2.139722   10.083685    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.550410    4.060226   10.824701    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771932    1.840870   10.798563    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.287097    3.676364   11.480887    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.438378    1.454496   11.464486    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955524    3.342131   12.469733    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139823    1.106690   12.469277    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697735    2.942404   13.254104    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.908152    0.708634   13.243363    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.360956    2.560118   14.078455    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608710    0.355664   14.079631    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.048058    2.214800   14.930168    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274854   -0.022002   14.911102    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802141    1.823045   15.760130    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.596469    4.058386   15.741750    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.535026    1.428475   16.550332    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304967    3.668099   16.555006    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.199321    1.095355   17.550872    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012917    3.325170   17.484393    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926947    0.724645   18.208947    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674574    2.945724   18.219892    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557064    0.361167   18.901639    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.318688    2.618902   19.051237    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896300    4.399740   10.114369    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658879    6.577291   10.114578    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186603    8.419492   10.807066    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.411729    6.231282   10.702395    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849168    8.041862   11.536573    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.094238    5.902403   11.574952    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542474    7.700074   12.478464    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744674    5.519194   12.507584    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274492    7.311373   13.271434    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494956    5.137367   13.256125    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.978202    6.953993   14.091369    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.163879    4.792605   14.083804    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661750    6.608153   14.910275    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867868    4.424377   14.917572    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385639    6.248115   15.727568    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166697    8.394559   15.753670    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106166    5.839660   16.520271    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901871    8.019100   16.513834    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778309    5.485674   17.478424    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.546895    7.650751   17.423489    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466614    5.150560   18.202899    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.259317    7.319065   18.305697    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171440    4.780082   18.922425    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.980389    6.970515   18.891451    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:23:05  -138.342169  -2.46
iter:   2 12:24:09  -138.188191  -3.06  -2.58
iter:   3 12:25:29  -138.184347c -3.82  -2.91
iter:   4 12:27:12  -138.166340c -4.14  -2.85
iter:   5 12:28:35  -138.137725c -4.52  -2.91
iter:   6 12:29:56  -138.134139c -4.63  -3.20
iter:   7 12:31:41  -138.133156c -4.83  -3.35
iter:   8 12:33:07  -138.132801c -5.16  -3.48
iter:   9 12:34:55  -138.132888c -5.52  -3.59
iter:  10 12:36:18  -138.136381c -5.47  -3.65
iter:  11 12:37:58  -138.132491c -5.51  -3.38
iter:  12 12:39:52  -138.132266c -5.92  -3.77
iter:  13 12:41:32  -138.132155c -6.33  -3.89
iter:  14 12:42:51  -138.132119c -6.54  -3.96
iter:  15 12:44:14  -138.132122c -6.49  -4.04c
iter:  16 12:45:36  -138.132256c -6.50  -4.10c
iter:  17 12:47:28  -138.132003c -6.71  -3.92
iter:  18 12:48:56  -138.131996c -7.00  -4.25c
iter:  19 12:50:28  -138.131955c -7.14  -4.34c
iter:  20 12:51:47  -138.131963c -7.25  -4.42c
iter:  21 12:53:27  -138.131978c -7.36  -4.51c
iter:  22 12:55:09  -138.131975c -7.67c -4.55c

Converged after 22 iterations.

Dipole moment: (-156.551924, -1.056582, -0.054058) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -239.736136
Potential:      +35.644886
External:        +0.000000
XC:             +70.689252
Entropy (-ST):   -2.602726
Local:           -3.428614
--------------------------
Free energy:   -139.433338
Extrapolated:  -138.131975

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39847    1.48340
  0   358     -0.37964    1.40805
  0   359     -0.36070    1.32618
  0   360     -0.33534    1.20866

  1   357     -0.33055    1.18560
  1   358     -0.32034    1.13591
  1   359     -0.31511    1.11012
  1   360     -0.28369    0.95355


Fermi level: -0.29299

No gap

Forces in eV/Ang:
  0 Pd    0.01741    0.00065   -0.02199
  1 Pd   -0.01233    0.00193   -0.01866
  2 Pd    0.00403   -0.00686    0.00136
  3 Pd    0.00824    0.02316    0.02588
  4 Au    0.01062   -0.02321   -0.01735
  5 Au    0.04036    0.00203   -0.00131
  6 Pd   -0.01341   -0.02591    0.04356
  7 Pd    0.00067    0.00908    0.02455
  8 Pd   -0.02284    0.00863   -0.01739
  9 Au   -0.05570    0.01853    0.00284
 10 Pd    0.02551    0.01701   -0.06023
 11 Pd    0.01925    0.01068   -0.06673
 12 Au   -0.01096   -0.00952    0.06707
 13 Pd    0.00057    0.00652    0.04483
 14 Au    0.05535   -0.01509    0.00963
 15 Au    0.02499   -0.02031   -0.01290
 16 Pd   -0.00664    0.03024   -0.04787
 17 Pd   -0.02098   -0.01009   -0.01450
 18 Au   -0.04013    0.02600    0.04357
 19 Pd   -0.02913   -0.01562   -0.01251
 20 Pd   -0.00616   -0.00685   -0.01333
 21 Pd   -0.00603   -0.03107   -0.02225
 22 Pd    0.01606   -0.00004   -0.00973
 23 Au    0.01153   -0.01145    0.01492
 24 Pd   -0.01724   -0.00868    0.02040
 25 Pd    0.02161    0.00145   -0.01472
 26 Pd   -0.00512   -0.00652    0.01228
 27 Au   -0.00447   -0.02763   -0.00418
 28 Pd    0.01032    0.02759    0.02497
 29 Pd   -0.01154   -0.04576    0.00285
 30 Pd    0.03073    0.01128    0.01108
 31 Pd    0.00549   -0.01067    0.02277
 32 Pd   -0.03079    0.03636   -0.00147
 33 Pd   -0.00704    0.02001   -0.01818
 34 Pd   -0.03008    0.00480   -0.03625
 35 Pd   -0.00841   -0.03936   -0.02436
 36 Pd    0.02907   -0.00167    0.02232
 37 Pd   -0.00953   -0.00826    0.05957
 38 Pd    0.04076   -0.03585    0.00366
 39 Pd   -0.01193    0.00022    0.02795
 40 Pd   -0.04286    0.00136   -0.01454
 41 Pd    0.00709    0.01712   -0.04176
 42 Pd   -0.00481    0.01193   -0.03595
 43 Pd    0.01965    0.04118   -0.00792
 44 Pd    0.01896    0.01041   -0.00047
 45 Au    0.00160    0.02169   -0.02312
 46 Pd   -0.00233   -0.00402    0.01070
 47 Pd   -0.01398    0.00823   -0.01615

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.331948   -0.033728   10.074761    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145716    2.133393   10.087110    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551063    4.061146   10.825797    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772673    1.845032   10.801413    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.288206    3.671125   11.464217    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.442683    1.455403   11.449035    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948044    3.338611   12.485066    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134897    1.112631   12.479074    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693363    2.941984   13.250511    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896133    0.714073   13.245103    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363537    2.564094   14.059689    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612939    0.360774   14.060543    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.046334    2.210658   14.949898    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277224   -0.019422   14.924360    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.812973    1.819808   15.761248    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.602700    4.053377   15.739401    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.540734    1.434505   16.539252    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301226    3.661585   16.550649    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193131    1.102487   17.574258    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010737    3.320894   17.489650    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926546    0.722327   18.206659    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673844    2.940463   18.218110    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558436    0.361813   18.890210    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.313022    2.623462   19.056165    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894152    4.399054   10.127144    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663344    6.576288   10.120030    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187049    8.416373   10.807287    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414258    6.223958   10.690692    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848632    8.048940   11.531275    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.091119    5.896362   11.569330    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548007    7.704680   12.482988    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743445    5.518985   12.521210    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.267483    7.318434   13.266905    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496557    5.141238   13.248319    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970332    6.956921   14.080489    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159004    4.784500   14.073525    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669637    6.606496   14.917488    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866557    4.420072   14.933828    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394329    6.241406   15.730387    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162070    8.396024   15.763124    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098209    5.837905   16.511473    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905868    8.021373   16.495815    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779455    5.484890   17.481208    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.551748    7.656286   17.425939    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469790    5.152675   18.205575    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.257494    7.324068   18.310983    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.169322    4.780519   18.918523    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.977157    6.972512   18.879275    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:57:01  -138.411846  -2.50
iter:   2 12:58:43  -140.750844  -2.71  -2.53
iter:   3 13:00:32  -138.214290  -3.03  -2.07
iter:   4 13:02:03  -138.149810  -4.02  -2.85
iter:   5 13:03:13  -138.144286c -4.59  -3.14
iter:   6 13:04:19  -138.144235c -4.57  -3.23
iter:   7 13:05:29  -138.140862c -4.90  -3.30
iter:   8 13:06:39  -138.140291c -5.17  -3.44
iter:   9 13:07:43  -138.141690c -5.46  -3.60
iter:  10 13:08:50  -138.140078c -5.53  -3.52
iter:  11 13:09:59  -138.139733c -5.65  -3.76
iter:  12 13:11:08  -138.139758c -6.10  -3.95
iter:  13 13:12:16  -138.139633c -6.35  -4.04c
iter:  14 13:13:26  -138.139549c -6.31  -4.16c
iter:  15 13:14:35  -138.139499c -6.69  -4.36c
iter:  16 13:15:43  -138.139503c -6.93  -4.32c
iter:  17 13:16:52  -138.139466c -7.28  -4.35c
iter:  18 13:18:00  -138.139474c -7.44c -4.49c

Converged after 18 iterations.

Dipole moment: (-156.321825, -0.598611, -0.054153) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.048690
Potential:      +35.870029
External:        +0.000000
XC:             +70.734994
Entropy (-ST):   -2.597390
Local:           -3.397111
--------------------------
Free energy:   -139.438169
Extrapolated:  -138.139474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40018    1.47564
  0   358     -0.38295    1.40634
  0   359     -0.36367    1.32285
  0   360     -0.34075    1.21672

  1   357     -0.33439    1.18620
  1   358     -0.32298    1.13059
  1   359     -0.31800    1.10605
  1   360     -0.28571    0.94508


Fermi level: -0.29671

No gap

Forces in eV/Ang:
  0 Pd    0.00730   -0.00218   -0.01101
  1 Pd   -0.01156    0.01653   -0.01500
  2 Pd   -0.01176   -0.00779   -0.00600
  3 Pd    0.00268    0.00361    0.03156
  4 Au    0.00970    0.00028   -0.00359
  5 Au    0.02036   -0.00276    0.00866
  6 Pd    0.02152   -0.00262   -0.01581
  7 Pd    0.02653   -0.02767   -0.02765
  8 Pd   -0.00012    0.02470    0.00788
  9 Au    0.00011   -0.00858    0.02026
 10 Pd    0.00201    0.00934    0.01229
 11 Pd   -0.00449   -0.01995    0.00282
 12 Au    0.00658   -0.00431    0.02017
 13 Pd   -0.01596   -0.02068   -0.01023
 14 Au   -0.00218   -0.01650   -0.02294
 15 Au    0.00221    0.02377   -0.02343
 16 Pd   -0.02694   -0.00795   -0.00597
 17 Pd   -0.00779    0.03701    0.02415
 18 Au   -0.01578   -0.00284    0.01989
 19 Pd   -0.01203    0.01577   -0.01101
 20 Pd   -0.00138    0.00679   -0.00746
 21 Pd   -0.00362    0.01014   -0.02328
 22 Pd    0.00836   -0.01125   -0.00471
 23 Au    0.00535   -0.01293    0.01012
 24 Pd   -0.00237   -0.01075    0.00988
 25 Pd   -0.00293    0.00470    0.00481
 26 Pd   -0.00126   -0.00536    0.02984
 27 Au   -0.00215    0.00292    0.01657
 28 Pd    0.01130   -0.02450    0.05151
 29 Pd    0.00489   -0.00495    0.03369
 30 Pd    0.00402   -0.02123   -0.01998
 31 Pd    0.00452    0.00378   -0.03409
 32 Pd   -0.00076   -0.01664    0.03980
 33 Pd   -0.02022    0.00687    0.01512
 34 Pd    0.00016   -0.01770    0.01979
 35 Pd    0.01323    0.01500    0.01882
 36 Pd   -0.00759    0.01038   -0.01978
 37 Pd    0.00036    0.02904   -0.01116
 38 Pd   -0.00453   -0.00122   -0.02811
 39 Pd    0.01513   -0.00704   -0.01273
 40 Pd    0.00488    0.01155    0.02525
 41 Pd   -0.00395   -0.01799    0.03009
 42 Pd   -0.00389    0.02207   -0.05502
 43 Pd   -0.00803    0.00558   -0.01719
 44 Pd   -0.01226    0.00823   -0.03131
 45 Au    0.00045   -0.00116   -0.02168
 46 Pd    0.00735    0.00403    0.00457
 47 Pd    0.00398    0.00455   -0.01353

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.330816   -0.032844   10.072012    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.142734    2.136805   10.083585    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.550723    4.059731   10.825072    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773265    1.844941   10.804284    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.288993    3.671264   11.469046    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.445192    1.455219   11.455241    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950991    3.337738   12.481919    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138477    1.109546   12.475608    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693503    2.944031   13.251687    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.896707    0.713180   13.246780    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364240    2.564578   14.062999    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612052    0.358735   14.062971    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.047148    2.210720   14.949212    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275616   -0.020953   14.922268    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.812170    1.818885   15.759322    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.602318    4.055162   15.737554    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.536618    1.434109   16.539683    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300432    3.665266   16.552811    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191715    1.101716   17.569781    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008894    3.322062   17.485796    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925898    0.723264   18.205923    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673794    2.941172   18.215684    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559704    0.360926   18.893491    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.315775    2.620515   19.055799    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893541    4.398121   10.124220    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.662962    6.577161   10.117152    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186654    8.416567   10.810065    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.413046    6.224859   10.695776    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850156    8.046816   11.538396    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.091533    5.895324   11.574009    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548390    7.702488   12.480637    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744500    5.518635   12.515916    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.268100    7.317110   13.270869    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494353    5.141399   13.250941    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970939    6.955258   14.083213    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160979    4.785649   14.076559    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668450    6.607377   14.915291    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866564    4.422486   14.931407    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393316    6.241302   15.727886    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163997    8.395709   15.760801    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098521    5.839470   16.515123    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904550    8.020778   16.501007    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778665    5.487175   17.474000    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.550958    7.657440   17.423201    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469055    5.152815   18.202579    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.258271    7.323730   18.306072    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.170313    4.780399   18.921346    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.977592    6.972563   18.882089    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:19:40  -138.182775  -3.43
iter:   2 13:20:50  -138.246978  -3.68  -2.93
iter:   3 13:21:59  -138.247658c -3.93  -2.75
iter:   4 13:23:10  -138.141962c -4.46  -2.72
iter:   5 13:24:31  -138.141302c -5.39  -3.52
iter:   6 13:26:00  -138.141066c -5.58  -3.68
iter:   7 13:27:28  -138.141120c -5.78  -3.81
iter:   8 13:28:41  -138.141238c -6.02  -3.95
iter:   9 13:29:52  -138.141467c -6.35  -4.07c
iter:  10 13:31:04  -138.141196c -6.54  -3.96
iter:  11 13:32:31  -138.141167c -6.63  -4.14c
iter:  12 13:33:52  -138.141111c -6.89  -4.32c
iter:  13 13:35:11  -138.141113c -7.22  -4.41c
iter:  14 13:36:21  -138.141128c -7.38  -4.49c
iter:  15 13:37:37  -138.141173c -7.29  -4.63c
iter:  16 13:38:50  -138.141142c -7.52c -4.51c

Converged after 16 iterations.

Dipole moment: (-156.289505, -0.645435, -0.053769) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -239.586959
Potential:      +35.513306
External:        +0.000000
XC:             +70.661102
Entropy (-ST):   -2.599859
Local:           -3.428661
--------------------------
Free energy:   -139.441071
Extrapolated:  -138.141142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39912    1.47859
  0   358     -0.38131    1.40708
  0   359     -0.36229    1.32483
  0   360     -0.33877    1.21599

  1   357     -0.33253    1.18603
  1   358     -0.32166    1.13308
  1   359     -0.31643    1.10729
  1   360     -0.28458    0.94851


Fermi level: -0.29489

No gap

Forces in eV/Ang:
  0 Pd    0.01177   -0.00890   -0.00912
  1 Pd    0.00687    0.00019   -0.00581
  2 Pd   -0.00057   -0.00344   -0.00636
  3 Pd    0.00142   -0.00829    0.02216
  4 Au    0.00283    0.00669   -0.00493
  5 Au    0.00477   -0.00261   -0.00137
  6 Pd    0.00471   -0.00345    0.00556
  7 Pd    0.01289   -0.00826   -0.00190
  8 Pd   -0.00129    0.01036    0.00118
  9 Au    0.00309   -0.00421    0.00870
 10 Pd    0.01358    0.00053   -0.00069
 11 Pd    0.00089   -0.00800   -0.00748
 12 Au   -0.00997    0.00072    0.00815
 13 Pd   -0.00523   -0.00005   -0.01150
 14 Au    0.00179   -0.00053   -0.01297
 15 Au   -0.00566    0.00587   -0.01395
 16 Pd   -0.01057    0.00141   -0.01160
 17 Pd   -0.00364    0.01349    0.00874
 18 Au   -0.00870   -0.00306    0.02328
 19 Pd    0.00137    0.00777   -0.00368
 20 Pd   -0.00266    0.00778   -0.00524
 21 Pd   -0.00063    0.01143   -0.01996
 22 Pd    0.00234   -0.00232   -0.01151
 23 Au   -0.00945    0.00278    0.01000
 24 Pd   -0.00023   -0.00609    0.01142
 25 Pd   -0.00198    0.00092    0.00520
 26 Pd    0.00539   -0.00422    0.01578
 27 Au    0.00459   -0.00267    0.00478
 28 Pd    0.00136   -0.00817    0.02974
 29 Pd   -0.00212   -0.00103    0.01809
 30 Pd    0.00528   -0.00827   -0.01217
 31 Pd   -0.00065    0.00149   -0.01288
 32 Pd   -0.00158   -0.00997    0.02042
 33 Pd   -0.00573    0.00167   -0.00678
 34 Pd    0.00368   -0.01139    0.00986
 35 Pd    0.00709   -0.00519    0.00430
 36 Pd   -0.00990    0.01134   -0.02058
 37 Pd   -0.00231    0.01135   -0.01078
 38 Pd    0.00082    0.00439   -0.01549
 39 Pd    0.00280   -0.00516   -0.00344
 40 Pd   -0.00151    0.00531    0.00990
 41 Pd   -0.00134   -0.00861    0.00204
 42 Pd    0.00042    0.00596   -0.03541
 43 Pd    0.00278   -0.00104   -0.01003
 44 Pd   -0.00784    0.00252   -0.01459
 45 Au   -0.00466   -0.00097   -0.00829
 46 Pd   -0.00144    0.00584    0.00316
 47 Pd    0.00053    0.00379   -0.01550

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    39.067    39.067   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    155.467   155.467   1.2% |
Hamiltonian:                                23.899     0.134   0.0% |
 Atomic:                                     3.998     2.682   0.0% |
  XC Correction:                             1.316     1.316   0.0% |
 Calculate atomic Hamiltonians:             13.281    13.281   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 6.412     6.412   0.0% |
LCAO initialization:                       166.235     0.323   0.0% |
 LCAO eigensolver:                          12.157     0.003   0.0% |
  Calculate projections:                     0.060     0.060   0.0% |
  DenseAtomicCorrection:                     0.071     0.071   0.0% |
  Distribute overlap matrix:                 5.510     5.510   0.0% |
  Orbital Layouts:                           0.558     0.558   0.0% |
  Potential matrix:                          5.859     5.859   0.0% |
  Sum over cells:                            0.096     0.096   0.0% |
 LCAO to grid:                             151.452   151.452   1.1% |
 Set positions (LCAO WFS):                   2.304     1.251   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.748     0.748   0.0% |
  ST tci:                                    0.243     0.243   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.877     0.877   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                               12920.297   618.327   4.6% |-|
 Davidson:                               10689.108  1985.315  14.9% |-----|
  Apply H:                                1172.883  1155.780   8.6% |--|
   HMM T:                                   17.103    17.103   0.1% |
  Subspace diag:                          1858.264     0.045   0.0% |
   calc_h_matrix:                         1416.473   279.777   2.1% ||
    Apply H:                              1136.695  1119.429   8.4% |--|
     HMM T:                                 17.266    17.266   0.1% |
   diagonalize:                             62.495    62.495   0.5% |
   rotate_psi:                             379.251   379.251   2.8% ||
  calc. matrices:                         4082.277  1835.578  13.7% |----|
   Apply H:                               2246.699  2213.409  16.6% |------|
    HMM T:                                  33.290    33.290   0.2% |
  diagonalize:                             860.867   860.867   6.4% |--|
  rotate_psi:                              729.501   729.501   5.5% |-|
 Density:                                 1038.080     0.009   0.0% |
  Atomic density matrices:                   3.047     3.047   0.0% |
  Mix:                                     388.464   388.464   2.9% ||
  Multipole moments:                         0.167     0.167   0.0% |
  Pseudo density:                          646.393   646.386   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              539.188     2.604   0.0% |
  Atomic:                                   80.990    50.504   0.4% |
   XC Correction:                           30.485    30.485   0.2% |
  Calculate atomic Hamiltonians:           304.944   304.944   2.3% ||
  Communicate:                               0.382     0.382   0.0% |
  Poisson:                                   1.644     1.644   0.0% |
  XC 3D grid:                              148.624   148.624   1.1% |
 Orthonormalize:                            35.594     0.004   0.0% |
  calc_s_matrix:                             6.144     6.144   0.0% |
  inverse-cholesky:                          0.820     0.820   0.0% |
  projections:                              20.817    20.817   0.2% |
  rotate_psi_s:                              7.810     7.810   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      55.760    55.760   0.4% |
-------------------------------------------------------------------
Total:                                             13361.647 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 13:39:17 2023
