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

User:   lacmarco@node051.cluster
Date:   Wed Mar 22 20:35:10 2023
Arch:   x86_64
Pid:    49352
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: -9864478.573103

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: 224.11 MiB
  Calculator: 685.25 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: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 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: 47
Number of atomic orbitals: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Pd     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 Au     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 Pd     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 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     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 Pd     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 Pd     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 Pd     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 Au    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 Au    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 Au     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 Au    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 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 20:39:24  -174.123312
iter:   2 20:40:51  -162.500775  -1.32  -1.21
iter:   3 20:42:17  -155.525513  -1.53  -1.27
iter:   4 20:43:44  -162.610214  -0.62  -1.32
iter:   5 20:45:12  -144.004402  -1.22  -1.49
iter:   6 20:46:40  -138.352838  -2.11  -1.76
iter:   7 20:48:07  -136.986252  -2.17  -1.83
iter:   8 20:49:34  -135.586049  -2.47  -1.86
iter:   9 20:51:01  -135.157981  -2.49  -1.96
iter:  10 20:52:27  -134.754958  -2.53  -2.04
iter:  11 20:53:53  -134.675125  -2.93  -2.19
iter:  12 20:55:19  -134.359218  -2.97  -2.25
iter:  13 20:56:45  -134.288160  -2.99  -2.44
iter:  14 20:58:12  -134.276349c -3.71  -2.62
iter:  15 20:59:37  -134.284030c -4.01  -2.73
iter:  16 21:01:05  -134.253042c -3.85  -2.70
iter:  17 21:02:33  -134.249966c -4.18  -2.85
iter:  18 21:03:58  -134.244643c -4.63  -2.91
iter:  19 21:05:27  -134.243481c -4.81  -2.95
iter:  20 21:06:59  -134.243649c -4.90  -3.03
iter:  21 21:08:28  -134.248948c -4.80  -3.14
iter:  22 21:09:59  -134.242741c -5.15  -3.17
iter:  23 21:11:31  -134.242377c -5.37  -3.43
iter:  24 21:13:04  -134.242679c -5.79  -3.59
iter:  25 21:14:38  -134.241776c -5.58  -3.52
iter:  26 21:16:10  -134.241615c -6.05  -3.90
iter:  27 21:17:40  -134.241677c -6.38  -4.03c
iter:  28 21:19:09  -134.241642c -6.73  -4.06c
iter:  29 21:20:38  -134.241652c -6.38  -4.14c
iter:  30 21:22:08  -134.241691c -6.92  -4.27c
iter:  31 21:23:37  -134.241689c -6.82  -4.23c
iter:  32 21:25:07  -134.241709c -7.64c -4.46c

Converged after 32 iterations.

Dipole moment: (-157.342143, -0.106849, 0.103283) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -221.199050
Potential:      +20.847218
External:        +0.000000
XC:             +71.057974
Entropy (-ST):   -2.683448
Local:           -3.606128
--------------------------
Free energy:   -135.583434
Extrapolated:  -134.241709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.46179    1.49504
  0   352     -0.44749    1.43918
  0   353     -0.43360    1.38147
  0   354     -0.42057    1.32445

  1   351     -0.40734    1.26405
  1   352     -0.38540    1.15938
  1   353     -0.37919    1.12898
  1   354     -0.36511    1.05927


Fermi level: -0.35325

No gap

Forces in eV/Ang:
  0 Pd    0.14421   -0.11134    0.18236
  1 Au    0.01407    0.00844   -0.08295
  2 Pd   -0.12446    0.13204    0.05049
  3 Pd    0.07388    0.08043   -0.03434
  4 Pd    0.01745    0.30858   -0.29853
  5 Au   -0.20877    0.15748   -0.90377
  6 Pd   -0.00645    0.31420    0.01442
  7 Pd    0.05755    0.01477   -0.04887
  8 Pd   -0.13449    0.18889    0.06857
  9 Au    0.10150    0.03561   -0.17606
 10 Au    0.08131    0.10726    0.26328
 11 Pd   -0.17600    0.02643    0.37125
 12 Pd    0.01408    0.25579    0.07039
 13 Pd    0.04917    0.07898    0.12374
 14 Pd    0.11347    0.19211    0.09208
 15 Pd   -0.04717   -0.22868   -0.14705
 16 Pd    0.02549   -0.09617    0.24065
 17 Pd    0.26262    0.00310    0.28279
 18 Pd   -0.06242    0.10334    0.32862
 19 Pd   -0.02813   -0.15301    0.00912
 20 Pd    0.05090    0.03643   -0.02664
 21 Pd    0.02357   -0.23505   -0.05616
 22 Pd   -0.07281    0.09016   -0.48539
 23 Pd   -0.23347   -0.16980   -0.58953
 24 Pd    0.12027    0.04290    0.44522
 25 Pd    0.03156   -0.18619    0.34658
 26 Pd    0.02389   -0.21809    0.03698
 27 Pd    0.06288   -0.05609    0.05128
 28 Pd   -0.22453   -0.15962   -0.40856
 29 Pd   -0.04121    0.04135   -0.21556
 30 Au    0.09103   -0.10824   -0.27665
 31 Pd   -0.19439   -0.17425   -0.21069
 32 Pd    0.06973   -0.28191   -0.09711
 33 Pd    0.15033   -0.07704   -0.08048
 34 Pd   -0.00936   -0.21441   -0.10047
 35 Pd    0.12836    0.13184    0.10899
 36 Au   -0.01544    0.03984   -0.10960
 37 Pd   -0.20646   -0.20217   -0.20883
 38 Pd    0.18296   -0.06205   -0.02590
 39 Au   -0.12272   -0.07933    0.22078
 40 Pd   -0.15269   -0.26559    0.23756
 41 Pd    0.07579    0.14730    0.23777
 42 Au   -0.35504   -0.08392    0.73975
 43 Pd    0.13027    0.27921    0.36655
 44 Au    0.30102    0.02232    0.33010
 45 Pd    0.03302   -0.01772   -0.13648
 46 Pd   -0.01036    0.33841   -0.48385

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295307   -0.011134   10.018236    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077479    2.199489    9.991705    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575661    4.044053   10.824435    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800309    1.840247   10.815953    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282631    3.695267   11.608920    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.464823    1.481511   11.548396    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973021    3.329388   12.459602    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.184234    1.100799   12.453273    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677065    2.950416   13.284403    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905477    0.736443   13.259941    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391424    2.575812   14.123261    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570506    0.369083   14.134058    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077480    2.224224   14.923359    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285803    0.007898   14.928694    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804268    1.851415   15.744915    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583390    4.007981   15.721002    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488249    1.456146   16.579158    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307148    3.664718   16.583372    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172237    1.109657   17.407342    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970852    3.282666   17.375391    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900417    0.736525   18.191202    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692870    2.908022   18.188250    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580826    0.375457   18.964714    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359946    2.548106   18.954300    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883285    4.401580   10.044522    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669601    6.577316   10.034658    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180868    8.406331   10.823085    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389581    6.223885   10.824515    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848805    8.045736   11.597917    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071951    5.867189   11.617217    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.573141    7.684433   12.430494    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749413    5.479188   12.437091    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287859    7.300626   13.267836    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500733    5.122468   13.269499    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972730    6.940935   14.086886    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191315    4.776915   14.107832    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.664900    6.599919   14.905360    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.850613    4.377073   14.895437    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.401588    6.223289   15.733116    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.166207    8.420206   15.757784    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060803    5.836494   16.578849    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878837    8.076428   16.578870    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.733347    5.488220   17.448454    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577065    7.723179   17.411135    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.515802    5.132404   18.226876    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284187    7.327045   18.180219    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.972629    6.996217   18.964868    ( 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 21:27:07  -142.173511  -1.38
iter:   2 21:28:36  -161.306947  -1.35  -1.82
iter:   3 21:30:02  -138.945746  -1.75  -1.57
iter:   4 21:31:22  -135.664994  -2.37  -1.98
iter:   5 21:32:48  -135.151921  -2.73  -2.25
iter:   6 21:34:16  -134.728046  -3.51  -2.31
iter:   7 21:35:43  -134.660507  -3.28  -2.60
iter:   8 21:37:11  -134.631361c -4.00  -2.72
iter:   9 21:38:39  -134.617300c -3.72  -2.83
iter:  10 21:40:06  -134.617827c -4.30  -3.01
iter:  11 21:41:34  -134.623742c -4.76  -3.06
iter:  12 21:43:02  -134.611661c -4.71  -3.01
iter:  13 21:44:30  -134.611539c -4.57  -3.22
iter:  14 21:45:59  -134.611800c -4.97  -3.35
iter:  15 21:47:27  -134.610795c -5.30  -3.49
iter:  16 21:48:56  -134.610043c -5.25  -3.63
iter:  17 21:50:25  -134.610203c -5.45  -3.75
iter:  18 21:51:54  -134.610150c -5.78  -3.73
iter:  19 21:53:23  -134.609545c -6.25  -3.71
iter:  20 21:54:52  -134.609607c -6.62  -4.00c
iter:  21 21:56:20  -134.609485c -6.35  -4.06c
iter:  22 21:57:49  -134.609454c -6.56  -4.17c
iter:  23 21:59:16  -134.609495c -6.97  -4.30c
iter:  24 22:00:44  -134.609511c -7.01  -4.41c
iter:  25 22:02:11  -134.609514c -7.17  -4.35c
iter:  26 22:03:38  -134.609547c -7.38  -4.61c
iter:  27 22:05:06  -134.609526c -7.80c -4.74c

Converged after 27 iterations.

Dipole moment: (-159.248482, 0.420818, 0.095496) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -229.464724
Potential:      +28.119364
External:        +0.000000
XC:             +71.659040
Entropy (-ST):   -2.671791
Local:           -3.587310
--------------------------
Free energy:   -135.945421
Extrapolated:  -134.609526

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47011    1.49341
  0   352     -0.45122    1.41870
  0   353     -0.44173    1.37880
  0   354     -0.42812    1.31906

  1   351     -0.41355    1.25219
  1   352     -0.39221    1.14994
  1   353     -0.38158    1.09761
  1   354     -0.37468    1.06331


Fermi level: -0.36200

No gap

Forces in eV/Ang:
  0 Pd    0.15504   -0.07814    0.04258
  1 Au    0.04661   -0.01229    0.00485
  2 Pd   -0.00764    0.07311    0.01383
  3 Pd   -0.06593    0.03395   -0.05267
  4 Pd    0.00297    0.05617   -0.13490
  5 Au   -0.01822    0.04740   -0.28862
  6 Pd   -0.14413    0.02338   -0.02890
  7 Pd   -0.07062    0.10445    0.03641
  8 Pd    0.06829   -0.01073   -0.03778
  9 Au   -0.01363   -0.01341    0.05305
 10 Au    0.00810   -0.07481   -0.13980
 11 Pd    0.02313    0.06092   -0.04577
 12 Pd    0.04671   -0.02510    0.00673
 13 Pd    0.02557    0.01743    0.00663
 14 Pd   -0.05379    0.00556   -0.01149
 15 Pd   -0.05954    0.11762    0.13820
 16 Pd    0.08571   -0.00460   -0.08765
 17 Pd    0.08600    0.03923    0.16862
 18 Pd    0.05512    0.02753    0.20553
 19 Pd    0.03293   -0.12785    0.06345
 20 Pd   -0.06739    0.08678   -0.00323
 21 Pd   -0.02192    0.03291   -0.03094
 22 Pd   -0.04498    0.03890   -0.13050
 23 Pd   -0.14021   -0.10711   -0.26217
 24 Pd    0.01811   -0.00494    0.16109
 25 Pd    0.02361   -0.11412    0.10150
 26 Pd   -0.00179   -0.06965   -0.02542
 27 Pd    0.07171   -0.06324   -0.07338
 28 Pd   -0.03919   -0.03992   -0.20597
 29 Pd   -0.05525    0.02147   -0.19558
 30 Au   -0.12805    0.14831    0.09813
 31 Pd   -0.03506    0.05376    0.08067
 32 Pd    0.05747   -0.03602    0.03100
 33 Pd    0.03408   -0.05045    0.00909
 34 Pd   -0.00177   -0.02308    0.02780
 35 Pd    0.01028    0.02639    0.02177
 36 Au   -0.00989   -0.11223    0.14708
 37 Pd    0.01567    0.06350    0.10652
 38 Pd   -0.08658   -0.10593    0.02274
 39 Au    0.06755    0.07436   -0.08075
 40 Pd    0.00271   -0.14347    0.10745
 41 Pd    0.01830   -0.08932   -0.09312
 42 Au    0.09608   -0.11563    0.24933
 43 Pd    0.08770   -0.05369    0.16926
 44 Au    0.03815    0.04451    0.05327
 45 Pd   -0.00994   -0.00181   -0.00189
 46 Pd   -0.09947    0.27749   -0.19389

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318187   -0.023561   10.027824    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.083680    2.198135    9.990396    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571817    4.056325   10.827347    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793709    1.846388   10.808519    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283409    3.709490   11.585006    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.457694    1.491131   11.491097    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954704    3.339607   12.456294    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176665    1.114307   12.456731    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682559    2.953436   13.281229    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906108    0.735577   13.262553    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.394328    2.568866   14.111734    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569348    0.377374   14.136881    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083694    2.226981   14.925836    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290164    0.011924   14.932394    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800114    1.856562   15.745598    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574793    4.017514   15.735018    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499642    1.453340   16.573680    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324067    3.669735   16.611172    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177740    1.115519   17.440855    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974352    3.263009   17.383601    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893102    0.748306   18.190179    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690652    2.906730   18.183051    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573472    0.382447   18.937029    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336870    2.530673   18.907609    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888352    4.401949   10.075132    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673307    6.558622   10.055474    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181196    8.392503   10.820737    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.400075    6.214615   10.816452    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.838668    8.037010   11.562498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064034    5.870852   11.587575    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.559107    7.700622   12.436460    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740493    5.481931   12.442383    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296716    7.289560   13.269495    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508508    5.114326   13.268781    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972290    6.933063   14.088065    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195582    4.783292   14.113098    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.663296    6.586694   14.921362    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.847809    4.380397   14.904029    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394910    6.208500   15.735383    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.171881    8.427743   15.752716    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.057611    5.812263   16.597892    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882897    8.068580   16.572636    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.737240    5.471703   17.497005    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591134    7.722874   17.440954    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.527579    5.138531   18.241231    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.283698    7.326407   18.176821    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.959852    7.039027   18.929229    ( 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 22:07:15  -138.033437  -1.83
iter:   2 22:08:43  -158.990899  -1.54  -1.99
iter:   3 22:10:10  -136.868207  -2.04  -1.61
iter:   4 22:11:38  -135.081839  -2.60  -2.18
iter:   5 22:13:05  -134.806180  -3.22  -2.52
iter:   6 22:14:33  -134.816007c -3.89  -2.75
iter:   7 22:16:00  -134.745363c -3.94  -2.73
iter:   8 22:17:26  -134.739828c -4.40  -3.00
iter:   9 22:18:52  -134.735960c -4.35  -3.09
iter:  10 22:20:20  -134.735378c -4.71  -3.24
iter:  11 22:21:46  -134.734482c -5.30  -3.31
iter:  12 22:23:12  -134.747127c -4.75  -3.40
iter:  13 22:24:40  -134.732199c -5.19  -3.10
iter:  14 22:26:08  -134.732243c -5.59  -3.64
iter:  15 22:27:36  -134.732079c -6.03  -3.73
iter:  16 22:29:05  -134.731872c -5.99  -3.78
iter:  17 22:30:36  -134.732053c -6.00  -3.93
iter:  18 22:32:08  -134.731915c -6.34  -4.04c
iter:  19 22:33:41  -134.731957c -6.50  -3.99
iter:  20 22:35:15  -134.731903c -6.86  -4.15c
iter:  21 22:36:49  -134.731889c -7.06  -4.30c
iter:  22 22:38:21  -134.731951c -6.97  -4.38c
iter:  23 22:39:53  -134.732001c -7.30  -4.42c
iter:  24 22:41:26  -134.731953c -7.54c -4.58c

Converged after 24 iterations.

Dipole moment: (-158.740159, 0.952931, 0.089112) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -230.859758
Potential:      +29.117335
External:        +0.000000
XC:             +71.904975
Entropy (-ST):   -2.651496
Local:           -3.568757
--------------------------
Free energy:   -136.057702
Extrapolated:  -134.731953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47843    1.48410
  0   352     -0.45878    1.40541
  0   353     -0.45213    1.37726
  0   354     -0.43654    1.30851

  1   351     -0.42153    1.23914
  1   352     -0.40284    1.14926
  1   353     -0.38843    1.07819
  1   354     -0.38467    1.05945


Fermi level: -0.37276

No gap

Forces in eV/Ang:
  0 Pd    0.10665   -0.07681    0.02145
  1 Au    0.02120   -0.03587    0.00647
  2 Pd    0.03300    0.01022    0.00836
  3 Pd   -0.07233   -0.01776    0.00279
  4 Pd   -0.01608   -0.03228   -0.07192
  5 Au    0.02131    0.00098   -0.14230
  6 Pd   -0.06483   -0.03604    0.06229
  7 Pd   -0.02968    0.03241   -0.00107
  8 Pd    0.01693   -0.02218   -0.03213
  9 Au    0.00100    0.00084   -0.05432
 10 Au   -0.00809    0.04104   -0.06076
 11 Pd    0.02602   -0.01365   -0.10574
 12 Pd   -0.02848   -0.01299    0.02046
 13 Pd    0.02600   -0.05483    0.04685
 14 Pd    0.01695   -0.01958   -0.03662
 15 Pd    0.03869    0.00215    0.07469
 16 Pd    0.03055   -0.01082   -0.24900
 17 Pd    0.00813   -0.01505   -0.03007
 18 Pd    0.07281   -0.05844    0.06616
 19 Pd    0.04513   -0.04376    0.07278
 20 Pd   -0.06044    0.07665   -0.02336
 21 Pd   -0.03222    0.03914   -0.00639
 22 Pd   -0.04698    0.01629   -0.02878
 23 Pd   -0.08068   -0.03480    0.00674
 24 Pd   -0.01745   -0.00893    0.00964
 25 Pd    0.04923   -0.02435    0.02076
 26 Pd   -0.00631    0.02875    0.00174
 27 Pd   -0.02339    0.01465   -0.01831
 28 Pd   -0.01408    0.03594   -0.08689
 29 Pd   -0.01504    0.00994   -0.09727
 30 Au   -0.04751    0.06365    0.12854
 31 Pd    0.00324    0.07781    0.19216
 32 Pd   -0.04248    0.03565    0.00259
 33 Pd   -0.02508    0.03293    0.01394
 34 Pd    0.02045    0.03110   -0.00167
 35 Pd   -0.02697   -0.05027    0.00026
 36 Au    0.01198    0.00252    0.10587
 37 Pd    0.03898    0.03887    0.11298
 38 Pd   -0.02150   -0.00240    0.02292
 39 Au    0.01047   -0.04262   -0.00239
 40 Pd    0.04804   -0.02325    0.04068
 41 Pd    0.03401   -0.08614   -0.17734
 42 Au    0.05377   -0.00819    0.13542
 43 Pd    0.02461   -0.05744    0.05336
 44 Au   -0.00033    0.01387    0.05097
 45 Pd    0.00818    0.02895   -0.02219
 46 Pd   -0.08784    0.15261   -0.04528

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344413   -0.041073   10.036976    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089301    2.192391    9.989772    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.573679    4.064100   10.830336    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.781479    1.847051   10.805765    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281523    3.713991   11.561524    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.455478    1.496899   11.436795    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938246    3.342162   12.464596    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170240    1.124277   12.457176    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685287    2.953756   13.276188    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.907851    0.735866   13.253017    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.395269    2.573910   14.101980    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570454    0.378709   14.127083    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081889    2.229479   14.930743    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296302    0.006253   14.942410    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802659    1.858091   15.741607    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576812    4.018240   15.749322    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508705    1.449408   16.537679    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.334977    3.669355   16.620608    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189796    1.110305   17.467378    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981999    3.247244   17.397599    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882080    0.764551   18.185955    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685342    2.908956   18.179445    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562788    0.388642   18.916116    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.313257    2.516835   18.883679    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889204    4.401325   10.093710    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682443    6.545666   10.070820    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180692    8.388834   10.820638    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401247    6.212672   10.811463    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829852    8.037060   11.531106    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058345    5.874229   11.559329    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.548109    7.714589   12.454141    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.735116    5.492227   12.470219    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294529    7.287071   13.269184    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509611    5.115248   13.269525    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975062    6.931965   14.086895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194829    4.779870   14.116520    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.664295    6.582784   14.941556    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.849844    4.384707   14.921252    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391716    6.201917   15.739289    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.173867    8.423052   15.753476    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061581    5.796386   16.614107    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890481    8.054816   16.547037    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.741933    5.463331   17.544887    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.601693    7.717922   17.464725    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.535864    5.143138   18.258518    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285187    7.330266   18.170433    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.941920    7.081998   18.902968    ( 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 22:43:31  -135.998447  -2.00
iter:   2 22:45:06  -146.554997  -1.94  -2.21
iter:   3 22:46:40  -135.537404  -2.39  -1.77
iter:   4 22:48:11  -134.862888  -3.00  -2.37
iter:   5 22:49:44  -134.822249  -3.60  -2.80
iter:   6 22:51:16  -134.815896c -4.16  -2.92
iter:   7 22:52:48  -134.800115c -4.52  -2.98
iter:   8 22:54:22  -134.796662c -4.37  -3.14
iter:   9 22:55:53  -134.795726c -4.77  -3.34
iter:  10 22:57:23  -134.794993c -5.17  -3.43
iter:  11 22:58:54  -134.794203c -5.26  -3.52
iter:  12 23:00:25  -134.793847c -5.24  -3.58
iter:  13 23:01:56  -134.793428c -5.78  -3.80
iter:  14 23:03:28  -134.793325c -6.16  -3.72
iter:  15 23:05:00  -134.793216c -6.07  -3.91
iter:  16 23:06:30  -134.793305c -6.11  -4.08c
iter:  17 23:08:01  -134.793286c -6.52  -4.16c
iter:  18 23:09:34  -134.793295c -6.90  -4.20c
iter:  19 23:11:07  -134.793161c -6.86  -4.31c
iter:  20 23:12:39  -134.793332c -7.01  -4.28c
iter:  21 23:14:13  -134.793269c -7.06  -4.38c
iter:  22 23:15:46  -134.793278c -7.47c -4.64c

Converged after 22 iterations.

Dipole moment: (-156.926791, 2.357458, 0.083044) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -231.961226
Potential:      +29.921917
External:        +0.000000
XC:             +72.122366
Entropy (-ST):   -2.630553
Local:           -3.561058
--------------------------
Free energy:   -136.108554
Extrapolated:  -134.793278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48823    1.47618
  0   352     -0.47012    1.40324
  0   353     -0.46270    1.37171
  0   354     -0.44571    1.29632

  1   351     -0.43247    1.23480
  1   352     -0.41496    1.15055
  1   353     -0.40053    1.07936
  1   354     -0.39260    1.03988


Fermi level: -0.38462

No gap

Forces in eV/Ang:
  0 Pd    0.01059   -0.05239    0.00244
  1 Au   -0.00781   -0.02180   -0.00431
  2 Pd   -0.00792   -0.03094    0.01858
  3 Pd   -0.00924   -0.00638    0.00851
  4 Pd   -0.01606   -0.05764   -0.00711
  5 Au    0.03767   -0.04781   -0.02405
  6 Pd    0.02151   -0.01258    0.06785
  7 Pd   -0.02761   -0.01953    0.01110
  8 Pd   -0.00302   -0.01327   -0.01689
  9 Au   -0.02597   -0.00939    0.01230
 10 Au   -0.01757    0.02398   -0.09472
 11 Pd    0.01653   -0.01041   -0.16102
 12 Pd   -0.01119   -0.05924    0.03300
 13 Pd    0.02561   -0.02237    0.01892
 14 Pd    0.01439   -0.05842   -0.06936
 15 Pd    0.05362   -0.00867    0.01750
 16 Pd    0.00274   -0.03753   -0.09068
 17 Pd   -0.04275   -0.04285   -0.05833
 18 Pd   -0.03281   -0.03804   -0.02705
 19 Pd    0.00421    0.06945    0.04021
 20 Pd    0.01384    0.02666   -0.02947
 21 Pd    0.01134    0.00775    0.00697
 22 Pd   -0.03376    0.00300   -0.04955
 23 Pd   -0.02676   -0.00845    0.07011
 24 Pd    0.00045    0.00004   -0.00579
 25 Pd    0.02955    0.04392    0.02040
 26 Pd    0.00278    0.04832   -0.00637
 27 Pd   -0.05254    0.03501    0.02737
 28 Pd    0.04733    0.03892   -0.00756
 29 Pd    0.01492   -0.00495    0.02686
 30 Au   -0.01067    0.02706    0.03388
 31 Pd    0.00859    0.02411    0.08017
 32 Pd   -0.03210    0.04473    0.00163
 33 Pd   -0.04566    0.05776    0.02104
 34 Pd   -0.04434    0.03234   -0.03851
 35 Pd   -0.01385    0.01051   -0.02557
 36 Au    0.05285   -0.00092    0.08346
 37 Pd    0.03455    0.00448    0.09867
 38 Pd    0.03136    0.00240    0.01987
 39 Au    0.03891   -0.03662   -0.04796
 40 Pd    0.05757    0.02632   -0.02148
 41 Pd    0.00527   -0.00900   -0.07625
 42 Au    0.00330    0.08187    0.04993
 43 Pd   -0.04659   -0.01006   -0.00374
 44 Au    0.00374   -0.02393    0.02976
 45 Pd   -0.00811    0.00229    0.02304
 46 Pd   -0.02721    0.02980    0.05165

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.353304   -0.052350   10.040354    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090046    2.188464    9.988821    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.572473    4.063232   10.833581    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777471    1.847116   10.805527    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279280    3.709748   11.553184    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.458570    1.493383   11.415934    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935957    3.342715   12.474326    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165025    1.125102   12.458823    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685653    2.952871   13.272975    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905293    0.734774   13.252453    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.393736    2.577490   14.087969    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572218    0.378485   14.106427    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080728    2.223516   14.936146    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301167    0.002896   14.947338    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804819    1.852105   15.732561    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582937    4.017659   15.755250    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511917    1.443559   16.519369    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333984    3.664471   16.618405    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188541    1.105333   17.473047    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984297    3.250535   17.406083    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881032    0.772198   18.181344    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685522    2.909727   18.178997    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555698    0.391065   18.902348    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.302697    2.511119   18.882086    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890138    4.401330   10.100391    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688297    6.546403   10.078988    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181013    8.392333   10.819712    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396097    6.215640   10.813222    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832506    8.040729   11.519872    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058247    5.874712   11.553877    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.543559    7.721896   12.461768    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733882    5.497112   12.485648    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291082    7.290470   13.269254    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505244    5.121634   13.272015    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970123    6.934552   14.081821    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193634    4.781319   14.114773    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.670802    6.580813   14.957012    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853794    4.385972   14.937109    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394734    6.199457   15.742652    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.179266    8.418106   15.747786    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068825    5.793719   16.616920    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893172    8.050580   16.532515    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.742846    5.470056   17.566505    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.599619    7.716277   17.472459    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.539678    5.141716   18.267621    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284521    7.331227   18.171378    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.933838    7.098781   18.899843    ( 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 23:17:59  -134.901446  -2.62
iter:   2 23:19:33  -134.927726  -3.30  -2.77
iter:   3 23:21:06  -135.118191c -3.55  -2.73
iter:   4 23:22:39  -134.820860c -4.01  -2.48
iter:   5 23:24:13  -134.818489c -4.75  -3.28
iter:   6 23:25:44  -134.818465c -4.83  -3.35
iter:   7 23:27:19  -134.816696c -5.03  -3.46
iter:   8 23:28:50  -134.816656c -5.32  -3.63
iter:   9 23:30:22  -134.817023c -5.68  -3.75
iter:  10 23:31:55  -134.816316c -5.64  -3.62
iter:  11 23:33:27  -134.815727c -5.84  -3.84
iter:  12 23:35:00  -134.815807c -6.30  -4.06c
iter:  13 23:36:31  -134.815567c -6.52  -4.15c
iter:  14 23:38:02  -134.815682c -6.65  -4.23c
iter:  15 23:39:32  -134.815597c -6.71  -4.40c
iter:  16 23:40:53  -134.815654c -7.04  -4.27c
iter:  17 23:42:10  -134.815629c -7.40c -4.50c

Converged after 17 iterations.

Dipole moment: (-156.083922, 3.247489, 0.081326) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -232.520747
Potential:      +30.354527
External:        +0.000000
XC:             +72.207992
Entropy (-ST):   -2.623276
Local:           -3.545763
--------------------------
Free energy:   -136.127267
Extrapolated:  -134.815629

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49342    1.47508
  0   352     -0.47631    1.40618
  0   353     -0.46874    1.37413
  0   354     -0.45280    1.30363

  1   351     -0.43781    1.23415
  1   352     -0.42138    1.15515
  1   353     -0.40560    1.07737
  1   354     -0.39725    1.03575


Fermi level: -0.39010

No gap

Forces in eV/Ang:
  0 Pd   -0.01342   -0.02303   -0.02452
  1 Au   -0.01214   -0.00232    0.00625
  2 Pd   -0.01665   -0.02638    0.01902
  3 Pd    0.00867    0.00092    0.00947
  4 Pd   -0.00561   -0.02008    0.00020
  5 Au    0.01733   -0.02631   -0.01189
  6 Pd    0.02531   -0.00383    0.04275
  7 Pd    0.00624   -0.02027   -0.00409
  8 Pd   -0.00990    0.00201   -0.00516
  9 Au   -0.02471    0.00356   -0.01865
 10 Au   -0.00986    0.01020   -0.05219
 11 Pd    0.00923   -0.01738   -0.10073
 12 Pd   -0.01232   -0.01929    0.03692
 13 Pd    0.01007   -0.00467    0.00422
 14 Pd    0.02208   -0.02173   -0.02483
 15 Pd    0.02890   -0.02644    0.01410
 16 Pd   -0.01241   -0.01739   -0.03685
 17 Pd   -0.03492   -0.03732   -0.04506
 18 Pd   -0.03023   -0.01312   -0.03986
 19 Pd   -0.01015    0.05719    0.01614
 20 Pd    0.00297    0.01552   -0.05296
 21 Pd    0.00394    0.01617   -0.02626
 22 Pd   -0.01886   -0.00355   -0.03263
 23 Pd    0.00292   -0.01421    0.04475
 24 Pd    0.00259    0.00726    0.00714
 25 Pd    0.00211    0.03126    0.01013
 26 Pd    0.02200    0.02148    0.00062
 27 Pd   -0.01483   -0.00221    0.04809
 28 Pd    0.02303    0.01670   -0.00106
 29 Pd    0.00533   -0.00053    0.04191
 30 Au    0.01030   -0.01740    0.01969
 31 Pd    0.00677    0.00571    0.03483
 32 Pd   -0.02943    0.01920   -0.01684
 33 Pd   -0.02692    0.04118    0.01079
 34 Pd    0.00414   -0.00219   -0.03808
 35 Pd    0.00008    0.00460   -0.01649
 36 Au    0.01451    0.01162    0.02337
 37 Pd    0.02355   -0.00689    0.06105
 38 Pd    0.05060    0.00289    0.03822
 39 Au    0.00800   -0.03097    0.01851
 40 Pd    0.01593    0.03297   -0.01894
 41 Pd   -0.01045    0.02209   -0.03478
 42 Au    0.01157    0.06302    0.02963
 43 Pd   -0.03123   -0.00616    0.00259
 44 Au    0.00678   -0.02075    0.00626
 45 Pd   -0.00892   -0.00081    0.00312
 46 Pd   -0.00803   -0.00157    0.06004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357995   -0.063048   10.038457    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089054    2.185949    9.989550    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569065    4.059534   10.838647    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775880    1.847695   10.806427    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277289    3.705547   11.546675    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462420    1.488309   11.398182    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936920    3.342785   12.486202    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163023    1.123570   12.459039    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684794    2.952910   13.270078    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899945    0.734932   13.248401    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391567    2.580518   14.071281    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574782    0.375924   14.079336    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078317    2.217902   14.945375    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305607    0.000463   14.950960    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809424    1.846197   15.724260    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590098    4.013669   15.762469    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512456    1.437793   16.501913    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.329140    3.656206   16.611873    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184158    1.100907   17.472291    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984293    3.259499   17.414005    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879605    0.780113   18.169621    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685637    2.913340   18.173461    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548244    0.392268   18.888072    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.295816    2.504153   18.884891    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891237    4.402560   10.107447    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691916    6.550085   10.086290    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185058    8.396501   10.819261    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392246    6.215600   10.821500    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836433    8.044716   11.510669    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058159    5.875307   11.555058    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.541635    7.724008   12.470539    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733775    5.501311   12.500871    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284802    7.294566   13.266441    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499198    5.131083   13.275013    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969257    6.934739   14.073135    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193273    4.782663   14.111680    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.675858    6.580855   14.970098    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859773    4.386068   14.956497    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.404036    6.197512   15.751365    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.183456    8.410850   15.748452    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074742    5.795885   16.617050    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893166    8.051014   16.517745    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.746412    5.482165   17.586760    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594971    7.713736   17.479599    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.543531    5.138247   18.274319    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282719    7.331768   18.171647    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.926859    7.111233   18.905265    ( 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 23:44:14  -134.919417  -2.54
iter:   2 23:45:39  -135.115289  -3.22  -2.74
iter:   3 23:47:02  -135.040185c -3.47  -2.51
iter:   4 23:48:27  -134.831944c -4.12  -2.56
iter:   5 23:49:52  -134.831808c -4.62  -3.23
iter:   6 23:51:16  -134.829424c -4.88  -3.29
iter:   7 23:52:40  -134.828856c -4.78  -3.39
iter:   8 23:54:04  -134.828911c -5.22  -3.58
iter:   9 23:55:24  -134.830555c -5.50  -3.69
iter:  10 23:56:44  -134.828276c -5.56  -3.46
iter:  11 23:58:09  -134.828047c -5.71  -3.82
iter:  12 23:59:31  -134.827669c -6.06  -4.00c
iter:  13 00:00:55  -134.827735c -6.49  -4.08c
iter:  14 00:02:19  -134.827671c -6.63  -4.17c
iter:  15 00:03:41  -134.827685c -6.49  -4.26c
iter:  16 00:05:05  -134.827612c -6.72  -3.97
iter:  17 00:06:29  -134.827643c -7.17  -4.45c
iter:  18 00:07:53  -134.827607c -7.42c -4.58c

Converged after 18 iterations.

Dipole moment: (-155.322329, 4.102878, 0.080641) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -232.445403
Potential:      +30.269560
External:        +0.000000
XC:             +72.204444
Entropy (-ST):   -2.618313
Local:           -3.547052
--------------------------
Free energy:   -136.136764
Extrapolated:  -134.827607

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49661    1.47635
  0   352     -0.47975    1.40860
  0   353     -0.47284    1.37943
  0   354     -0.45868    1.31724

  1   351     -0.44067    1.23413
  1   352     -0.42480    1.15784
  1   353     -0.40782    1.07413
  1   354     -0.39958    1.03308


Fermi level: -0.39296

No gap

Forces in eV/Ang:
  0 Pd   -0.01589   -0.00633   -0.01792
  1 Au   -0.00358    0.01469    0.02019
  2 Pd   -0.01513    0.00009    0.01605
  3 Pd    0.01138    0.01192   -0.00185
  4 Pd    0.00538    0.01207    0.01222
  5 Au    0.00797   -0.00771   -0.00458
  6 Pd    0.01324    0.01031    0.01279
  7 Pd    0.01775   -0.01206   -0.01692
  8 Pd   -0.01047    0.01200    0.02218
  9 Au   -0.00781   -0.00230    0.01555
 10 Au    0.00072    0.00134   -0.00625
 11 Pd   -0.01895    0.00104   -0.01730
 12 Pd    0.00221    0.01192    0.01313
 13 Pd   -0.00501    0.00345   -0.00698
 14 Pd    0.00503    0.00455   -0.02057
 15 Pd    0.01076   -0.00169   -0.02703
 16 Pd   -0.00912   -0.00583    0.00716
 17 Pd   -0.01093   -0.01464   -0.02037
 18 Pd   -0.02320    0.01103   -0.02960
 19 Pd   -0.01628    0.03863   -0.00178
 20 Pd   -0.00410    0.00167   -0.03583
 21 Pd   -0.00211    0.01298   -0.03054
 22 Pd   -0.01244    0.00522   -0.02241
 23 Pd    0.01478   -0.01833   -0.00584
 24 Pd   -0.00206    0.00926    0.03015
 25 Pd   -0.01177    0.00075    0.01110
 26 Pd    0.00992   -0.00954   -0.01287
 27 Pd    0.01031   -0.01904    0.03139
 28 Pd   -0.00013   -0.00812    0.00323
 29 Pd    0.00379   -0.00338    0.04078
 30 Au    0.03033   -0.02729   -0.03446
 31 Pd    0.00025   -0.02260   -0.01837
 32 Pd    0.01016    0.00110    0.01312
 33 Pd    0.00322   -0.01387    0.03348
 34 Pd    0.00639   -0.00743   -0.01213
 35 Pd    0.00984   -0.00336    0.00544
 36 Au    0.00773    0.00094    0.00185
 37 Pd    0.00365   -0.00899    0.01237
 38 Pd    0.01261   -0.00906    0.00750
 39 Au   -0.00753   -0.00360   -0.01278
 40 Pd    0.00019    0.01280   -0.00100
 41 Pd   -0.01799    0.02010    0.01147
 42 Au   -0.00926    0.03341    0.00742
 43 Pd   -0.00188    0.00357   -0.00148
 44 Au    0.01542   -0.01736   -0.00080
 45 Pd   -0.00856   -0.00005    0.01969
 46 Pd    0.00017   -0.00801    0.02327

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.357020   -0.065955   10.035866    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.088443    2.187048    9.992154    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566868    4.058601   10.841475    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776663    1.849035   10.806456    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277439    3.705479   11.547195    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.464543    1.486058   11.395282    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938657    3.343496   12.490252    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164487    1.121810   12.457191    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683581    2.953987   13.271977    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897847    0.734581   13.249753    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391067    2.581300   14.066714    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573321    0.375498   14.071079    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078031    2.217673   14.948640    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305913    0.000111   14.950811    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810779    1.845110   15.719794    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593054    4.013028   15.760896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511519    1.435987   16.498457    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326473    3.652782   16.607595    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180692    1.100988   17.468233    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982516    3.266113   17.415517    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878781    0.781921   18.163211    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685381    2.915890   18.169013    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545290    0.393039   18.883221    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.296353    2.500887   18.885818    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890998    4.403796   10.111667    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691381    6.551232   10.088595    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186881    8.396689   10.817572    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392365    6.213657   10.826677    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837609    8.044928   11.509766    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058708    5.874944   11.560315    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.544642    7.721560   12.468714    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.734076    5.499849   12.502397    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284591    7.296075   13.267670    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498052    5.131533   13.279757    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969634    6.934419   14.070120    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194083    4.782292   14.111523    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.678008    6.580923   14.973395    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861748    4.385367   14.962314    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.407013    6.196193   15.753905    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.183678    8.408984   15.746455    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076407    5.798194   16.616625    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891048    8.053053   16.515500    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.746452    5.488755   17.590757    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593577    7.713223   17.480270    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.545675    5.135456   18.275256    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281328    7.331951   18.174299    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.925365    7.112479   18.909727    ( 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 00:09:55  -134.847815  -3.41
iter:   2 00:11:19  -135.022883  -3.78  -3.06
iter:   3 00:12:44  -134.860395c -4.03  -2.60
iter:   4 00:14:08  -134.830303c -4.78  -2.98
iter:   5 00:15:32  -134.829998c -5.45  -3.59
iter:   6 00:16:55  -134.829912c -5.59  -3.70
iter:   7 00:18:19  -134.829912c -5.77  -3.85
iter:   8 00:19:42  -134.830188c -6.01  -3.99
iter:   9 00:21:05  -134.830233c -6.26  -4.05c
iter:  10 00:22:29  -134.829954c -6.41  -3.85
iter:  11 00:23:52  -134.829970c -6.69  -4.23c
iter:  12 00:25:13  -134.829850c -6.81  -4.35c
iter:  13 00:26:33  -134.829833c -7.22  -4.50c
iter:  14 00:27:55  -134.829827c -7.45c -4.58c

Converged after 14 iterations.

Dipole moment: (-155.200693, 4.286257, 0.080151) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -231.934394
Potential:      +29.837716
External:        +0.000000
XC:             +72.127385
Entropy (-ST):   -2.617990
Local:           -3.551540
--------------------------
Free energy:   -136.138823
Extrapolated:  -134.829827

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49651    1.47766
  0   352     -0.47992    1.41114
  0   353     -0.47272    1.38078
  0   354     -0.45952    1.32299

  1   351     -0.43999    1.23299
  1   352     -0.42434    1.15774
  1   353     -0.40741    1.07427
  1   354     -0.39896    1.03217


Fermi level: -0.39253

No gap

Forces in eV/Ang:
  0 Pd   -0.00061    0.00245   -0.01388
  1 Au    0.00198    0.01274    0.01789
  2 Pd    0.00597    0.00303    0.00961
  3 Pd    0.01078    0.00048    0.00752
  4 Pd    0.00185    0.01526    0.01615
  5 Au   -0.00193    0.00507   -0.00093
  6 Pd   -0.00014   -0.00465   -0.00192
  7 Pd    0.01061   -0.00351   -0.00247
  8 Pd   -0.00288   -0.00178    0.00843
  9 Au   -0.00100    0.00326   -0.01534
 10 Au    0.01366   -0.02730    0.00330
 11 Pd    0.00504   -0.00951    0.01889
 12 Pd    0.00191    0.01297   -0.00924
 13 Pd   -0.01934    0.00605   -0.02447
 14 Pd   -0.00731    0.01596    0.01260
 15 Pd   -0.00914    0.00784   -0.01150
 16 Pd   -0.00731    0.00360    0.01642
 17 Pd    0.00417    0.00809    0.00223
 18 Pd    0.00501    0.00537   -0.01535
 19 Pd   -0.00283    0.00139   -0.00184
 20 Pd   -0.01040   -0.00269   -0.01908
 21 Pd   -0.00525    0.00953   -0.02229
 22 Pd   -0.00876    0.01363   -0.00491
 23 Pd    0.00536   -0.01126   -0.01885
 24 Pd   -0.00592    0.00270    0.01096
 25 Pd   -0.00939   -0.01749   -0.00539
 26 Pd   -0.00106   -0.01496   -0.00560
 27 Pd    0.01641   -0.01384    0.00657
 28 Pd   -0.00976   -0.00564    0.01318
 29 Pd   -0.00594    0.00284    0.01991
 30 Au    0.01319   -0.01614   -0.00673
 31 Pd    0.00715   -0.00394   -0.01003
 32 Pd    0.01101   -0.00959    0.00825
 33 Pd    0.01715   -0.01558    0.00964
 34 Pd    0.02177   -0.01116    0.01669
 35 Pd    0.01077   -0.00340    0.01890
 36 Au   -0.01134    0.01482   -0.01830
 37 Pd   -0.00696    0.00914   -0.01482
 38 Pd   -0.00322    0.00275    0.00507
 39 Au   -0.01847   -0.00095    0.01015
 40 Pd   -0.01790    0.00714    0.00497
 41 Pd   -0.01192    0.00345    0.01576
 42 Au    0.00019    0.00368    0.00261
 43 Pd    0.01665    0.00279   -0.00332
 44 Au    0.00616   -0.00989   -0.00113
 45 Pd   -0.00141    0.01005    0.00585
 46 Pd   -0.00410    0.00071    0.00279

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    43.846    43.846   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    181.798   181.798   1.3% ||
Hamiltonian:                                27.702     0.159   0.0% |
 Atomic:                                     4.770     3.581   0.0% |
  XC Correction:                             1.188     1.188   0.0% |
 Calculate atomic Hamiltonians:             16.282    16.282   0.1% |
 Communicate:                                0.037     0.037   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.090     0.090   0.0% |
 XC 3D grid:                                 6.360     6.360   0.0% |
LCAO initialization:                       164.069     0.399   0.0% |
 LCAO eigensolver:                           8.065     0.003   0.0% |
  Calculate projections:                     0.068     0.068   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           0.869     0.869   0.0% |
  Potential matrix:                          7.010     7.010   0.1% |
  Sum over cells:                            0.053     0.053   0.0% |
 LCAO to grid:                             153.980   153.980   1.1% |
 Set positions (LCAO WFS):                   1.625     0.361   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.920     0.920   0.0% |
  ST tci:                                    0.274     0.274   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.815     0.815   0.0% |
Redistribute:                                0.071     0.071   0.0% |
SCF-cycle:                               13511.109   901.085   6.4% |--|
 Davidson:                               10871.938  2074.167  14.8% |-----|
  Apply H:                                1090.346  1066.856   7.6% |--|
   HMM T:                                   23.490    23.490   0.2% |
  Subspace diag:                          1910.000     0.054   0.0% |
   calc_h_matrix:                         1430.937   311.562   2.2% ||
    Apply H:                              1119.376  1092.742   7.8% |--|
     HMM T:                                 26.634    26.634   0.2% |
   diagonalize:                             30.436    30.436   0.2% |
   rotate_psi:                             448.572   448.572   3.2% ||
  calc. matrices:                         3959.396  1775.038  12.7% |----|
   Apply H:                               2184.358  2136.386  15.3% |-----|
    HMM T:                                  47.971    47.971   0.3% |
  diagonalize:                            1104.273  1104.273   7.9% |--|
  rotate_psi:                              733.757   733.757   5.2% |-|
 Density:                                 1095.235     0.011   0.0% |
  Atomic density matrices:                   2.583     2.583   0.0% |
  Mix:                                     435.106   435.106   3.1% ||
  Multipole moments:                         0.134     0.134   0.0% |
  Pseudo density:                          657.401   657.390   4.7% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              604.505     3.542   0.0% |
  Atomic:                                  109.831    85.030   0.6% |
   XC Correction:                           24.800    24.800   0.2% |
  Calculate atomic Hamiltonians:           350.674   350.674   2.5% ||
  Communicate:                               1.050     1.050   0.0% |
  Poisson:                                   1.743     1.743   0.0% |
  XC 3D grid:                              137.666   137.666   1.0% |
 Orthonormalize:                            38.346     0.004   0.0% |
  calc_s_matrix:                             6.214     6.214   0.0% |
  inverse-cholesky:                          0.583     0.583   0.0% |
  projections:                              21.783    21.783   0.2% |
  rotate_psi_s:                              9.762     9.762   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      62.097    62.097   0.4% |
-------------------------------------------------------------------
Total:                                             13991.510 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 00:28:21 2023
