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

User:   lacmarco@node046.cluster
Date:   Wed Mar 22 21:52:05 2023
Arch:   x86_64
Pid:    73259
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: -10760468.648328

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: 222.55 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            PPd                
          Pd             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                APd    Pd       Au                
          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 Au     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 Pd     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 Pd     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 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     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 Au     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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Au     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 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    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 Au     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 Au     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 21:56:19  -179.047545
iter:   2 21:57:38  -166.697519  -1.27  -1.20
iter:   3 21:58:57  -160.637601  -1.62  -1.27
iter:   4 22:00:02  -202.542280  -0.74  -1.30
iter:   5 22:01:02  -151.533980  -0.90  -1.26
iter:   6 22:02:01  -143.483556  -1.77  -1.72
iter:   7 22:03:01  -140.693465  -2.28  -1.79
iter:   8 22:04:00  -139.588217  -1.78  -1.86
iter:   9 22:05:17  -138.201136  -2.67  -1.95
iter:  10 22:06:42  -138.092580  -2.80  -2.04
iter:  11 22:08:07  -138.116789c -3.01  -2.10
iter:  12 22:09:32  -137.913084c -3.15  -2.14
iter:  13 22:10:58  -137.822020c -3.05  -2.22
iter:  14 22:12:24  -137.685599c -3.15  -2.38
iter:  15 22:13:50  -137.671248c -3.76  -2.65
iter:  16 22:15:08  -137.657432c -3.81  -2.73
iter:  17 22:16:27  -137.645073c -4.03  -2.85
iter:  18 22:17:45  -137.647947c -4.14  -2.96
iter:  19 22:19:04  -137.646365c -4.43  -2.97
iter:  20 22:20:23  -137.637851c -4.94  -3.01
iter:  21 22:21:42  -137.636658c -5.14  -3.17
iter:  22 22:23:00  -137.637381c -5.46  -3.25
iter:  23 22:24:19  -137.636955c -4.99  -3.31
iter:  24 22:25:37  -137.636586c -5.42  -3.44
iter:  25 22:26:55  -137.638161c -5.69  -3.56
iter:  26 22:28:14  -137.637174c -5.73  -3.52
iter:  27 22:29:32  -137.636601c -5.77  -3.63
iter:  28 22:30:50  -137.636309c -5.94  -3.94
iter:  29 22:32:10  -137.636230c -6.78  -4.18c
iter:  30 22:33:28  -137.635952c -6.40  -4.24c
iter:  31 22:34:28  -137.636035c -7.09  -4.46c
iter:  32 22:35:29  -137.635916c -7.34  -4.39c
iter:  33 22:36:29  -137.635908c -7.70c -4.48c

Converged after 33 iterations.

Dipole moment: (-157.816742, -0.418366, -0.057508) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -234.696804
Potential:      +34.526422
External:        +0.000000
XC:             +67.010837
Entropy (-ST):   -2.573801
Local:           -3.189463
--------------------------
Free energy:   -138.922809
Extrapolated:  -137.635908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43222    1.56576
  0   355     -0.40751    1.47592
  0   356     -0.39189    1.41334
  0   357     -0.34889    1.22089

  1   354     -0.36266    1.28531
  1   355     -0.35472    1.24843
  1   356     -0.33656    1.16154
  1   357     -0.31796    1.06985


Fermi level: -0.30397

No gap

Forces in eV/Ang:
  0 Pd    0.06349   -0.10653    0.49926
  1 Pd    0.08817   -0.14353    0.29122
  2 Au    0.29851   -0.19529   -0.51908
  3 Pd   -0.04709   -0.26727    0.14069
  4 Au    0.04527   -0.10563   -0.74941
  5 Pd   -0.08769   -0.24270   -0.20774
  6 Pd   -0.04041   -0.27338    0.05481
  7 Pd    0.05732   -0.10009   -0.19892
  8 Pd    0.01978   -0.29488    0.28129
  9 Pd    0.07868   -0.04427    0.00184
 10 Pd   -0.17337    0.00791    0.04597
 11 Pd   -0.22788   -0.02736   -0.14210
 12 Pd    0.19205   -0.02801   -0.00795
 13 Au    0.11884   -0.11385   -0.19885
 14 Pd   -0.30345   -0.00225   -0.29078
 15 Pd   -0.04549    0.26166   -0.24666
 16 Au    0.20781    0.04557   -0.13794
 17 Pd    0.08803   -0.06611    0.04728
 18 Pd    0.25699    0.10199    0.33707
 19 Pd    0.00375   -0.11217    0.14745
 20 Pd   -0.16692   -0.00082   -0.09760
 21 Au   -0.32159    0.42911    0.42027
 22 Au   -0.03193   -0.29135    0.29025
 23 Pd    0.12686    0.08218   -0.15470
 24 Au   -0.23783   -0.10901   -0.31166
 25 Pd    0.10629    0.20170    0.22200
 26 Pd   -0.01661    0.03714    0.18825
 27 Pd    0.01090    0.27686    0.03267
 28 Pd   -0.09453    0.25513   -0.23641
 29 Pd   -0.14614    0.28889   -0.37084
 30 Pd    0.02433    0.16075   -0.19060
 31 Au   -0.10641    0.33213    0.25272
 32 Pd    0.08376    0.08362   -0.11468
 33 Pd   -0.00107    0.10001    0.26848
 34 Pd   -0.00444    0.23481    0.16010
 35 Au    0.06798    0.09793    0.28309
 36 Pd   -0.06901   -0.08124    0.07087
 37 Pd    0.11043   -0.08451    0.11437
 38 Pd   -0.18161   -0.10738   -0.06396
 39 Pd    0.19215    0.13139   -0.14626
 40 Pd    0.31399   -0.00057   -0.06688
 41 Pd   -0.10231   -0.30459   -0.11151
 42 Pd    0.01993    0.08980    0.12075
 43 Pd   -0.01385   -0.29561    0.32724
 44 Pd   -0.14604    0.02855   -0.10443
 45 Au   -0.15174    0.29931    0.31313
 46 Au    0.03417   -0.18517    0.06296
 47 Pd    0.10729    0.03879   -0.30202

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287235   -0.010653   10.049926    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084889    2.184292   10.029122    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617958    4.011320   10.767479    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788211    1.805477   10.833456    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285413    3.653845   11.563832    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476931    1.441493   11.617999    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969624    3.270629   12.463641    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.184211    1.089314   12.438268    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692492    2.902038   13.305675    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903196    0.728455   13.277731    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365955    2.565877   14.101530    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565318    0.363704   14.082724    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.095277    2.195844   14.915524    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.292770   -0.011385   14.896434    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762575    1.831979   15.706628    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583557    4.057015   15.711040    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.506481    1.470320   16.541299    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289689    3.657798   16.559821    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204178    1.109521   17.408186    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974041    3.286751   17.389225    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878635    0.732800   18.184107    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.658354    2.974438   18.235893    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.584913    0.337306   19.042278    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.395979    2.573304   18.997782    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.847475    4.386389    9.968834    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677074    6.616105   10.022200    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176818    8.431853   10.838212    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384383    6.257181   10.822653    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861806    8.087211   11.615132    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061458    5.891942   11.601690    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.566471    7.711333   12.439100    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.758210    5.529826   12.483432    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289261    7.337179   13.266079    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485592    5.140172   13.304395    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973221    6.985857   14.112943    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.185277    4.773524   14.125242    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659543    6.587811   14.923406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882301    4.388839   14.927757    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365132    6.218756   15.729311    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.197694    8.441279   15.721080    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107471    5.862997   16.548405    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.861027    8.031239   16.543942    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770844    5.505592   17.386555    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562653    7.665697   17.407203    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471096    5.133027   18.183423    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.265711    7.358748   18.225179    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.181896    4.745214   19.019549    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.984394    6.966255   18.983050    ( 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 22:38:13  -143.817530  -1.48
iter:   2 22:39:42  -168.065972  -1.35  -1.86
iter:   3 22:41:10  -140.179159  -1.82  -1.55
iter:   4 22:42:50  -138.333607  -2.44  -2.13
iter:   5 22:44:17  -138.148333  -3.26  -2.43
iter:   6 22:45:45  -138.229171c -3.08  -2.53
iter:   7 22:47:13  -137.989998c -3.72  -2.43
iter:   8 22:48:41  -137.962611c -3.55  -2.72
iter:   9 22:50:09  -137.946208c -3.90  -2.85
iter:  10 22:51:36  -137.944494c -4.46  -3.01
iter:  11 22:53:04  -137.941244c -4.96  -3.07
iter:  12 22:54:32  -137.942096c -4.92  -3.13
iter:  13 22:56:00  -137.941412c -4.68  -3.18
iter:  14 22:57:20  -137.939261c -5.10  -3.26
iter:  15 22:58:44  -137.939183c -5.46  -3.44
iter:  16 23:00:05  -137.939075c -5.62  -3.46
iter:  17 23:01:27  -137.938927c -5.58  -3.56
iter:  18 23:02:49  -137.938283c -5.75  -3.56
iter:  19 23:04:10  -137.938203c -6.06  -3.76
iter:  20 23:05:32  -137.938067c -6.12  -3.79
iter:  21 23:06:52  -137.937929c -6.26  -3.89
iter:  22 23:08:14  -137.938201c -6.10  -3.96
iter:  23 23:09:36  -137.937881c -6.55  -4.00
iter:  24 23:10:57  -137.937939c -6.94  -4.15c
iter:  25 23:12:19  -137.937905c -7.20  -4.19c
iter:  26 23:13:39  -137.937919c -7.17  -4.26c
iter:  27 23:15:01  -137.937897c -7.15  -4.34c
iter:  28 23:16:21  -137.937962c -7.36  -4.45c
iter:  29 23:17:44  -137.937896c -7.56c -4.50c

Converged after 29 iterations.

Dipole moment: (-153.419954, 0.741192, -0.056962) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.312530
Potential:      +42.484143
External:        +0.000000
XC:             +68.376636
Entropy (-ST):   -2.575457
Local:           -3.198415
--------------------------
Free energy:   -139.225624
Extrapolated:  -137.937896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43483    1.54494
  0   355     -0.41080    1.45500
  0   356     -0.39543    1.39198
  0   357     -0.35362    1.20225

  1   354     -0.36718    1.26631
  1   355     -0.36291    1.24639
  1   356     -0.34188    1.14538
  1   357     -0.32578    1.06580


Fermi level: -0.31260

No gap

Forces in eV/Ang:
  0 Pd    0.06098   -0.02761    0.19090
  1 Pd    0.12382   -0.15869    0.07832
  2 Au   -0.06935   -0.03379   -0.15105
  3 Pd    0.01176   -0.00662    0.06505
  4 Au    0.00938    0.06544   -0.24744
  5 Pd   -0.05713   -0.03138   -0.12591
  6 Pd   -0.01179    0.07033    0.03330
  7 Pd   -0.04157    0.06406    0.06178
  8 Pd    0.03174    0.03782   -0.09788
  9 Pd   -0.02608   -0.05491   -0.03691
 10 Pd    0.06676    0.03124   -0.17303
 11 Pd   -0.00029   -0.08196   -0.00123
 12 Pd   -0.06538   -0.01799   -0.02556
 13 Au    0.02091   -0.03071    0.03471
 14 Pd    0.06049    0.00736    0.10528
 15 Pd   -0.05937   -0.03233    0.05442
 16 Au   -0.13051   -0.07391    0.11361
 17 Pd    0.07765    0.00088    0.01509
 18 Pd    0.06440    0.01287    0.12278
 19 Pd    0.00658   -0.02373    0.11640
 20 Pd    0.07889    0.03772   -0.06218
 21 Au   -0.05917    0.00323    0.13681
 22 Au   -0.03106    0.00837   -0.03056
 23 Pd   -0.05545    0.00825   -0.14171
 24 Au   -0.00068   -0.04782    0.03316
 25 Pd    0.01236    0.01115    0.19232
 26 Pd    0.04060    0.02849    0.05250
 27 Pd   -0.01635    0.03716    0.06140
 28 Pd   -0.06483    0.06930   -0.17768
 29 Pd   -0.02118    0.04265   -0.15369
 30 Pd   -0.04988    0.04054    0.06893
 31 Au   -0.07001   -0.07027   -0.10923
 32 Pd    0.07315   -0.02481   -0.00017
 33 Pd    0.03145   -0.03877   -0.14992
 34 Pd   -0.04678    0.05103   -0.04458
 35 Au    0.03963   -0.03063   -0.15763
 36 Pd   -0.02923    0.11142    0.06780
 37 Pd    0.01984   -0.01871    0.02930
 38 Pd    0.04712    0.07530    0.11424
 39 Pd   -0.03325   -0.04797    0.00585
 40 Pd   -0.00067   -0.01621    0.10220
 41 Pd    0.10748    0.06737    0.00210
 42 Pd    0.01637    0.01119    0.11521
 43 Pd   -0.03041   -0.02080    0.15077
 44 Pd    0.00942   -0.01207   -0.04756
 45 Au   -0.03121   -0.00386    0.11473
 46 Au    0.01059    0.02333   -0.03560
 47 Pd   -0.01952   -0.01027   -0.18762

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295047   -0.015481   10.079368    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100074    2.164323   10.042635    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615226    4.004335   10.742125    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788733    1.800307   10.843000    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.287204    3.659345   11.523972    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469144    1.433987   11.600597    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967647    3.273887   12.468240    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180555    1.094752   12.441814    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696338    2.901336   13.299495    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901611    0.721634   13.273671    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370478    2.569471   14.083117    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561505    0.354167   14.080229    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091217    2.193385   14.912560    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.297059   -0.016678   14.896982    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764244    1.832757   15.713470    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576223    4.057774   15.712979    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.495465    1.462885   16.551601    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299756    3.656798   16.562278    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215580    1.112640   17.427388    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974832    3.282260   17.404572    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884608    0.736967   18.175596    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.646460    2.981917   18.258030    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.580941    0.333399   19.043708    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.391939    2.575582   18.979510    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.843453    4.379280    9.967337    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680207    6.620688   10.047199    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181042    8.435627   10.847155    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382751    6.265893   10.830000    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853052    8.099125   11.591517    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056686    5.901464   11.578502    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.561347    7.718494   12.443577    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.748685    5.527550   12.475520    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298759    7.335816   13.264156    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489060    5.137535   13.292235    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967963    6.995409   14.110659    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.190797    4.771754   14.112471    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655159    6.598811   14.932096    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886332    4.385363   14.932902    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367340    6.225320   15.740910    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.197198    8.438143   15.719301    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.112607    5.861190   16.558622    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871241    8.033651   16.542324    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772988    5.508323   17.401327    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559052    7.658485   17.429344    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469717    5.132162   18.176418    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.259735    7.363288   18.243091    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.183637    4.744727   19.016648    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.984012    6.965761   18.957245    ( 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 23:19:41  -139.907293  -2.13
iter:   2 23:21:04  -149.780005  -1.83  -2.12
iter:   3 23:22:25  -138.945954  -2.27  -1.77
iter:   4 23:23:47  -138.113795  -2.97  -2.33
iter:   5 23:25:10  -138.038242  -3.56  -2.77
iter:   6 23:26:31  -138.030579c -4.10  -2.90
iter:   7 23:27:53  -138.014270c -4.53  -3.02
iter:   8 23:29:10  -138.010789c -4.60  -3.16
iter:   9 23:30:13  -138.009042c -4.74  -3.29
iter:  10 23:31:15  -138.008708c -5.39  -3.45
iter:  11 23:32:16  -138.008848c -5.34  -3.54
iter:  12 23:33:18  -138.009071c -5.54  -3.68
iter:  13 23:34:20  -138.009016c -5.81  -3.64
iter:  14 23:35:22  -138.008794c -6.22  -3.82
iter:  15 23:36:23  -138.008586c -6.16  -3.85
iter:  16 23:37:48  -138.008365c -6.05  -4.04c
iter:  17 23:39:16  -138.008339c -6.65  -4.20c
iter:  18 23:41:11  -138.008224c -6.88  -4.26c
iter:  19 23:42:38  -138.008321c -7.01  -4.30c
iter:  20 23:44:05  -138.008212c -6.91  -4.24c
iter:  21 23:45:32  -138.008185c -7.31  -4.44c
iter:  22 23:47:00  -138.008180c -7.60c -4.61c

Converged after 22 iterations.

Dipole moment: (-152.208309, 1.604338, -0.054766) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -245.146458
Potential:      +43.049663
External:        +0.000000
XC:             +68.585856
Entropy (-ST):   -2.568530
Local:           -3.212976
--------------------------
Free energy:   -139.292445
Extrapolated:  -138.008180

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43962    1.54174
  0   355     -0.41508    1.44935
  0   356     -0.39942    1.38473
  0   357     -0.35792    1.19557

  1   354     -0.37200    1.26221
  1   355     -0.36608    1.23447
  1   356     -0.34537    1.13451
  1   357     -0.33006    1.05874


Fermi level: -0.31830

No gap

Forces in eV/Ang:
  0 Pd    0.04580   -0.00118    0.04258
  1 Pd    0.09790   -0.10825    0.00502
  2 Au   -0.06032   -0.00824   -0.08726
  3 Pd    0.01666    0.06793    0.00323
  4 Au   -0.00349    0.03932   -0.15600
  5 Pd   -0.01993    0.04160   -0.07607
  6 Pd   -0.01230    0.07337    0.01566
  7 Pd   -0.04609    0.07894    0.11311
  8 Pd    0.02564    0.04375   -0.07208
  9 Pd   -0.01604    0.03373    0.03671
 10 Pd    0.01914   -0.01197   -0.06422
 11 Pd    0.04145    0.02250   -0.00553
 12 Pd   -0.03552   -0.01291    0.02227
 13 Au   -0.03758    0.04759    0.11701
 14 Pd    0.05061    0.01404    0.04891
 15 Pd    0.02093   -0.05484    0.02831
 16 Au   -0.00337   -0.00508   -0.03614
 17 Pd    0.01026   -0.01744   -0.09858
 18 Pd   -0.02278   -0.02107    0.02443
 19 Pd    0.01091    0.00802    0.05273
 20 Pd    0.07088   -0.00630   -0.02261
 21 Au    0.00386   -0.02635    0.09576
 22 Au   -0.02833    0.04003    0.00144
 23 Pd   -0.06884    0.00812   -0.07081
 24 Au    0.01184   -0.04319    0.03488
 25 Pd   -0.00432   -0.01319    0.09129
 26 Pd    0.02251   -0.00618   -0.01346
 27 Pd   -0.02080   -0.02689    0.02923
 28 Pd   -0.01101   -0.03582   -0.09796
 29 Pd    0.02073   -0.01039   -0.09541
 30 Pd   -0.06154   -0.02341    0.16738
 31 Au   -0.03506   -0.03348   -0.00226
 32 Pd   -0.00918   -0.04106    0.03547
 33 Pd   -0.00815   -0.01562   -0.08708
 34 Pd   -0.00103   -0.06002   -0.06046
 35 Au    0.00110    0.00795   -0.09748
 36 Pd    0.01066    0.00144   -0.01215
 37 Pd   -0.01560    0.02620    0.01316
 38 Pd    0.05828    0.00509    0.02547
 39 Pd   -0.02883   -0.03855    0.05979
 40 Pd   -0.03746   -0.02376   -0.03492
 41 Pd    0.04567    0.05928   -0.02420
 42 Pd    0.01087   -0.02396    0.06225
 43 Pd    0.01076    0.04848    0.08701
 44 Pd    0.03194   -0.03206   -0.00698
 45 Au   -0.00248   -0.01158    0.07530
 46 Au   -0.01420    0.03448    0.00225
 47 Pd   -0.03363    0.00856   -0.06111

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306492   -0.018997   10.104752    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123337    2.136679   10.052673    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.607771    3.997749   10.711231    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791084    1.805823   10.849312    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.287948    3.666847   11.473159    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461549    1.434559   11.578484    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964366    3.283928   12.473378    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172255    1.108583   12.459129    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702337    2.904679   13.288453    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899241    0.723477   13.277727    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373581    2.569249   14.065276    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563853    0.353214   14.076657    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085924    2.189932   14.914697    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.294318   -0.012734   14.913590    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769630    1.835307   15.721018    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575792    4.052324   15.715577    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.492376    1.459296   16.548877    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306827    3.652845   16.548232    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219883    1.111814   17.443540    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976957    3.280291   17.421395    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896647    0.737801   18.167144    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.638211    2.985841   18.287745    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.574323    0.334771   19.047816    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380632    2.578800   18.958439    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.840892    4.368052    9.968731    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682096    6.622877   10.075254    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186303    8.436731   10.851081    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378846    6.268575   10.838263    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846370    8.101562   11.562854    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056232    5.907259   11.548931    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549573    7.719742   12.470021    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.737708    5.524936   12.474485    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.302442    7.329625   13.267659    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489289    5.135004   13.276018    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965422    6.992728   14.101833    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.194176    4.773329   14.094494    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654140    6.603001   14.934806    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886874    4.387042   14.938550    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375547    6.227833   15.749376    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.194546    8.432099   15.726376    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.112441    5.856610   16.556850    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881874    8.040731   16.536516    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775888    5.506729   17.419107    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559013    7.659690   17.456629    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472548    5.127005   18.171041    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.254998    7.366805   18.266486    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.182533    4.747919   19.016425    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.979699    6.967336   18.932733    ( 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 23:49:07  -138.796493  -2.15
iter:   2 23:50:34  -140.471330  -2.35  -2.30
iter:   3 23:52:03  -138.920596  -2.66  -2.12
iter:   4 23:53:31  -138.087336  -3.43  -2.31
iter:   5 23:54:51  -138.067633  -3.93  -2.97
iter:   6 23:56:18  -138.060388c -4.39  -3.04
iter:   7 23:57:43  -138.056468c -4.50  -3.16
iter:   8 23:59:06  -138.055661c -4.72  -3.28
iter:   9 00:00:30  -138.057080c -5.03  -3.38
iter:  10 00:01:53  -138.056869c -5.20  -3.38
iter:  11 00:03:16  -138.054699c -5.41  -3.45
iter:  12 00:04:41  -138.054593c -5.53  -3.69
iter:  13 00:06:04  -138.054385c -5.94  -3.70
iter:  14 00:07:28  -138.054349c -6.23  -3.83
iter:  15 00:08:52  -138.054313c -6.20  -3.89
iter:  16 00:10:15  -138.054310c -6.20  -3.86
iter:  17 00:11:39  -138.054057c -6.32  -4.06c
iter:  18 00:13:03  -138.054040c -6.88  -4.22c
iter:  19 00:14:26  -138.054033c -6.95  -4.29c
iter:  20 00:15:51  -138.054036c -7.06  -4.42c
iter:  21 00:17:14  -138.054014c -7.37  -4.52c
iter:  22 00:18:29  -138.054064c -7.50c -4.47c

Converged after 22 iterations.

Dipole moment: (-152.192052, 1.925146, -0.052919) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -246.646466
Potential:      +44.194145
External:        +0.000000
XC:             +68.879479
Entropy (-ST):   -2.558194
Local:           -3.202125
--------------------------
Free energy:   -139.333160
Extrapolated:  -138.054064

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44711    1.53773
  0   355     -0.42199    1.44252
  0   356     -0.40769    1.38322
  0   357     -0.36700    1.19774

  1   354     -0.38092    1.26362
  1   355     -0.37150    1.21926
  1   356     -0.35212    1.12534
  1   357     -0.33847    1.05768


Fermi level: -0.32692

No gap

Forces in eV/Ang:
  0 Pd    0.01072    0.00085    0.01825
  1 Pd    0.03079   -0.03559   -0.02011
  2 Au   -0.01020    0.02419   -0.03290
  3 Pd    0.01532    0.03633   -0.01863
  4 Au    0.00805   -0.01462   -0.06803
  5 Pd    0.02647    0.02970   -0.02763
  6 Pd   -0.02364    0.01832   -0.01128
  7 Pd   -0.01853    0.01080    0.05548
  8 Pd   -0.00175    0.03948   -0.00853
  9 Pd    0.00618    0.03807    0.04094
 10 Pd   -0.01976    0.02729   -0.03329
 11 Pd   -0.01384    0.06120   -0.04870
 12 Pd    0.03126    0.02038    0.06532
 13 Au    0.00107   -0.00049    0.10194
 14 Pd    0.01329    0.03385   -0.01101
 15 Pd    0.04104   -0.02387   -0.00805
 16 Au    0.01805    0.04795   -0.03504
 17 Pd   -0.00022   -0.01008   -0.07965
 18 Pd   -0.03063   -0.01360   -0.00565
 19 Pd   -0.00561    0.01719    0.00183
 20 Pd    0.00391   -0.02128    0.01570
 21 Au    0.02916   -0.02726    0.03099
 22 Au   -0.00788    0.04727    0.01398
 23 Pd   -0.02936    0.01081   -0.00654
 24 Au    0.00477   -0.01681    0.00222
 25 Pd    0.00311   -0.01001    0.00030
 26 Pd   -0.00602   -0.02990    0.01568
 27 Pd   -0.02667   -0.03051    0.00409
 28 Pd    0.01579   -0.03268    0.00941
 29 Pd    0.01609   -0.03187   -0.04379
 30 Pd   -0.00375    0.00496    0.09851
 31 Au    0.00755   -0.02753    0.03244
 32 Pd   -0.06368    0.03375    0.02610
 33 Pd   -0.02164   -0.02986   -0.01437
 34 Pd    0.01807   -0.01673   -0.04248
 35 Au   -0.04641   -0.01334   -0.06878
 36 Pd    0.04049   -0.06767    0.03395
 37 Pd   -0.00881    0.00449    0.01939
 38 Pd    0.00153   -0.02580   -0.01910
 39 Pd    0.00737   -0.01770    0.05073
 40 Pd   -0.02632   -0.00935   -0.07271
 41 Pd    0.00189   -0.01446   -0.04323
 42 Pd    0.01546   -0.01658   -0.01173
 43 Pd    0.01627    0.03245    0.02331
 44 Pd    0.02887   -0.01115    0.00679
 45 Au    0.00920   -0.01351    0.02694
 46 Au   -0.03395    0.00681   -0.01681
 47 Pd   -0.02243    0.01800    0.02798

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312457   -0.020892   10.120334    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136511    2.120680   10.055568    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.604260    3.997806   10.693309    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793823    1.810681   10.850516    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.289686    3.667736   11.442271    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461589    1.436848   11.565394    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959857    3.289294   12.474108    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166993    1.114418   12.471415    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704376    2.910501   13.283536    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899248    0.727530   13.283362    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372478    2.573817   14.052342    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561404    0.359206   14.068415    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088243    2.191366   14.923514    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.294938   -0.013231   14.931436    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772844    1.840747   15.722586    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579617    4.048168   15.715315    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491756    1.463405   16.545712    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310830    3.650265   16.534634    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219497    1.110555   17.451194    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976853    3.281081   17.429184    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901195    0.736023   18.165324    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.637328    2.985052   18.304303    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.570773    0.340475   19.051248    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373155    2.581625   18.948341    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.839841    4.361423    9.968759    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683773    6.623222   10.087705    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187643    8.433761   10.856382    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373897    6.267223   10.842454    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844909    8.100586   11.551920    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057122    5.906628   11.530428    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545194    7.722513   12.490558    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.733940    5.520265   12.477084    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296765    7.332628   13.271524    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487159    5.129762   13.267707    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966108    6.992223   14.093543    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.189874    4.771506   14.078128    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658426    6.597109   14.942205    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.886808    4.387166   14.943810    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378000    6.226290   15.751325    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.194996    8.427647   15.734469    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.110212    5.853852   16.548730    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886864    8.040668   16.528750    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779202    5.504783   17.425084    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.560401    7.662530   17.471501    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476747    5.124110   18.169035    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.253673    7.367036   18.279974    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178022    4.749327   19.013421    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.975611    6.970099   18.924748    ( 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 00:20:24  -138.185299  -2.59
iter:   2 00:21:47  -138.151688  -3.19  -2.71
iter:   3 00:23:07  -138.162208c -3.74  -2.85
iter:   4 00:24:28  -138.078995c -4.14  -2.74
iter:   5 00:25:48  -138.072524c -4.66  -3.18
iter:   6 00:27:09  -138.070508c -4.72  -3.32
iter:   7 00:28:28  -138.069739c -5.00  -3.46
iter:   8 00:29:39  -138.069499c -5.33  -3.56
iter:   9 00:30:41  -138.069260c -5.42  -3.69
iter:  10 00:31:42  -138.070665c -5.64  -3.88
iter:  11 00:32:47  -138.069277c -5.94  -3.67
iter:  12 00:33:49  -138.069306c -6.25  -3.93
iter:  13 00:34:51  -138.069205c -6.45  -4.05c
iter:  14 00:35:59  -138.069161c -6.45  -4.16c
iter:  15 00:37:27  -138.069057c -6.57  -4.34c
iter:  16 00:38:54  -138.069136c -7.02  -4.50c
iter:  17 00:40:21  -138.069019c -7.18  -4.42c
iter:  18 00:41:48  -138.069043c -7.43c -4.48c

Converged after 18 iterations.

Dipole moment: (-152.206193, 2.114962, -0.052348) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -247.750147
Potential:      +45.089087
External:        +0.000000
XC:             +69.062149
Entropy (-ST):   -2.552484
Local:           -3.193891
--------------------------
Free energy:   -139.345285
Extrapolated:  -138.069043

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45206    1.53524
  0   355     -0.42667    1.43864
  0   356     -0.41333    1.38323
  0   357     -0.37370    1.20282

  1   354     -0.38759    1.26841
  1   355     -0.37564    1.21210
  1   356     -0.35674    1.12031
  1   357     -0.34428    1.05854


Fermi level: -0.33256

No gap

Forces in eV/Ang:
  0 Pd   -0.01011   -0.00461   -0.00678
  1 Pd   -0.01561    0.00055   -0.02591
  2 Au    0.01732    0.02010    0.00116
  3 Pd    0.01666   -0.00152   -0.00505
  4 Au    0.00222   -0.03985   -0.02192
  5 Pd    0.02749    0.02596    0.00347
  6 Pd   -0.01289   -0.03315   -0.01237
  7 Pd    0.01339   -0.00460    0.03115
  8 Pd   -0.02409    0.02613    0.00425
  9 Pd   -0.00648    0.03347    0.02118
 10 Pd   -0.01491   -0.00551    0.00390
 11 Pd    0.00141    0.04617   -0.01082
 12 Pd    0.03098    0.01005    0.03298
 13 Au   -0.00803    0.02146    0.05285
 14 Pd    0.00473    0.01752   -0.00478
 15 Pd    0.02651   -0.00743   -0.00239
 16 Au    0.00491    0.02921   -0.03666
 17 Pd   -0.00978    0.00465   -0.02810
 18 Pd   -0.01806   -0.00339   -0.00186
 19 Pd    0.00612    0.01050   -0.00664
 20 Pd   -0.02755   -0.00756    0.01808
 21 Au    0.00776   -0.00151   -0.01915
 22 Au    0.00133    0.02391    0.00243
 23 Pd    0.01086    0.00674    0.02794
 24 Au    0.00637    0.00312   -0.02012
 25 Pd    0.00560   -0.00075   -0.02437
 26 Pd   -0.01028   -0.02896    0.03309
 27 Pd   -0.01576   -0.02089    0.00292
 28 Pd    0.02745   -0.01722    0.05631
 29 Pd   -0.00061   -0.02499    0.00915
 30 Pd    0.01022   -0.00757    0.02634
 31 Au    0.03130   -0.00126    0.02938
 32 Pd   -0.04067    0.02846    0.02115
 33 Pd   -0.02368   -0.00792    0.00642
 34 Pd    0.00242   -0.00522   -0.02088
 35 Au   -0.03176    0.01436   -0.03579
 36 Pd    0.02518   -0.05010    0.01685
 37 Pd   -0.01277    0.00415    0.00033
 38 Pd   -0.00603   -0.03670   -0.02201
 39 Pd    0.02473    0.00156    0.02078
 40 Pd   -0.01365    0.00180   -0.05489
 41 Pd   -0.00586   -0.01885   -0.01721
 42 Pd    0.00949   -0.01721   -0.02902
 43 Pd    0.00402    0.01664   -0.00217
 44 Pd    0.00205    0.00598   -0.00251
 45 Au    0.00141   -0.00710   -0.00830
 46 Au   -0.02290   -0.00602   -0.03037
 47 Pd    0.00003    0.00963    0.03582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312553   -0.021870   10.122989    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.137546    2.117115   10.053087    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605024    4.000314   10.689943    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796484    1.811511   10.850398    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.290295    3.663494   11.433443    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464731    1.440453   11.562963    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957438    3.286861   12.472851    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.167422    1.115322   12.477936    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701920    2.915326   13.282273    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898199    0.731983   13.286653    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371090    2.574208   14.049312    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561322    0.365389   14.065761    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091858    2.192802   14.928965    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.294145   -0.010855   14.941443    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774713    1.843923   15.723291    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583168    4.046058   15.715607    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.491060    1.467181   16.541680    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310777    3.650497   16.528960    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217392    1.109920   17.452767    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977609    3.282471   17.430319    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899239    0.735053   18.166948    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.638091    2.984272   18.305200    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.570170    0.344797   19.051588    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372731    2.582910   18.949283    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.840700    4.360489    9.966828    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684736    6.623051   10.087868    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186880    8.429818   10.861604    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370967    6.264381   10.843912    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847708    8.098545   11.556114    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057192    5.903400   11.527759    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545406    7.722226   12.497907    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.736825    5.518417   12.480088    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291155    7.336495   13.274901    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484095    5.127463   13.265769    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966203    6.991695   14.089073    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.185369    4.772589   14.069464    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662165    6.590753   14.946056    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885260    4.387613   14.944847    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378137    6.222142   15.749808    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.197716    8.426607   15.738597    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107811    5.853510   16.541373    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887847    8.039063   16.525421    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781045    5.502327   17.423131    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.560925    7.665211   17.474424    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477941    5.124270   18.168162    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.253576    7.365828   18.281672    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174440    4.749162   19.008787    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974671    6.971649   18.926877    ( 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 00:43:57  -138.136059  -3.21
iter:   2 00:45:26  -138.285470  -3.51  -2.86
iter:   3 00:46:54  -138.200210c -3.71  -2.59
iter:   4 00:48:20  -138.077484c -4.38  -2.68
iter:   5 00:49:50  -138.075673c -5.27  -3.41
iter:   6 00:51:20  -138.074949c -5.39  -3.52
iter:   7 00:52:51  -138.074717c -5.49  -3.68
iter:   8 00:54:13  -138.074739c -5.76  -3.85
iter:   9 00:55:29  -138.074639c -6.23  -3.98
iter:  10 00:56:51  -138.074838c -6.29  -4.09c
iter:  11 00:58:13  -138.074535c -6.36  -4.03c
iter:  12 00:59:35  -138.074541c -6.78  -4.15c
iter:  13 01:00:56  -138.074473c -7.03  -4.38c
iter:  14 01:02:19  -138.074461c -7.15  -4.49c
iter:  15 01:03:41  -138.074437c -7.22  -4.63c
iter:  16 01:05:05  -138.074450c -7.55c -4.76c

Converged after 16 iterations.

Dipole moment: (-152.213945, 2.036852, -0.051640) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -248.082665
Potential:      +45.380941
External:        +0.000000
XC:             +69.102425
Entropy (-ST):   -2.551340
Local:           -3.199481
--------------------------
Free energy:   -139.350120
Extrapolated:  -138.074450

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45255    1.53497
  0   355     -0.42755    1.43985
  0   356     -0.41426    1.38474
  0   357     -0.37533    1.20788

  1   354     -0.38874    1.27108
  1   355     -0.37622    1.21214
  1   356     -0.35700    1.11874
  1   357     -0.34523    1.06040


Fermi level: -0.33314

No gap

Forces in eV/Ang:
  0 Pd   -0.00433   -0.00702    0.01121
  1 Pd   -0.00787   -0.01150   -0.00944
  2 Au    0.01337    0.00475    0.00308
  3 Pd    0.00634   -0.01963   -0.00079
  4 Au   -0.00093   -0.02601   -0.00506
  5 Pd    0.01228    0.00706    0.01312
  6 Pd   -0.00343   -0.01554   -0.01161
  7 Pd    0.00643   -0.01086    0.00832
  8 Pd   -0.01470    0.00511    0.00730
  9 Pd    0.00200    0.00732    0.01265
 10 Pd    0.00061   -0.00253   -0.00013
 11 Pd    0.00137    0.00780    0.00472
 12 Pd    0.00695    0.01322    0.00824
 13 Au    0.00112    0.00210    0.01034
 14 Pd   -0.00028   -0.00173    0.00006
 15 Pd    0.00314   -0.00412   -0.01253
 16 Au   -0.00515    0.01045    0.00521
 17 Pd    0.00208   -0.00169   -0.00776
 18 Pd   -0.00652    0.00956    0.00800
 19 Pd    0.00119    0.00685   -0.00351
 20 Pd   -0.01572    0.00130    0.00995
 21 Au    0.00164    0.00372   -0.02320
 22 Au   -0.00182    0.00724   -0.01564
 23 Pd    0.01408    0.00230    0.00936
 24 Au    0.00643    0.00440   -0.00685
 25 Pd   -0.00084    0.00673   -0.00861
 26 Pd   -0.00150   -0.00707    0.02953
 27 Pd    0.00287   -0.00913    0.00777
 28 Pd    0.01453   -0.00057    0.04949
 29 Pd   -0.00079   -0.01544    0.01817
 30 Pd    0.00705    0.00617    0.00275
 31 Au    0.00420    0.00702   -0.00037
 32 Pd   -0.01594    0.01308    0.02220
 33 Pd   -0.00293   -0.00311    0.00658
 34 Pd    0.00159    0.01070   -0.00562
 35 Au   -0.00832   -0.00043   -0.02047
 36 Pd    0.00017    0.00033    0.00181
 37 Pd   -0.01509    0.00307   -0.01256
 38 Pd   -0.00214   -0.00599   -0.01771
 39 Pd    0.01564    0.00744   -0.00468
 40 Pd    0.00617    0.00711   -0.01694
 41 Pd   -0.00214   -0.01252   -0.00147
 42 Pd   -0.00956    0.00163   -0.01815
 43 Pd   -0.00920    0.00366   -0.00382
 44 Pd   -0.01122    0.00757   -0.00309
 45 Au    0.00125   -0.00352   -0.01723
 46 Au   -0.00188   -0.00189   -0.02767
 47 Pd    0.00794   -0.00422   -0.00418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311934   -0.022918   10.124613    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136685    2.114811   10.050817    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.606723    4.001852   10.690102    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798033    1.809425   10.849966    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.290294    3.658989   11.431446    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467368    1.442589   11.564417    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956370    3.284558   12.470828    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168252    1.114098   12.480891    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699329    2.917526   13.282772    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898255    0.734195   13.289349    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370905    2.574110   14.048512    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561609    0.368168   14.065703    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093606    2.195115   14.931652    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.294045   -0.009998   14.945698    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775392    1.844534   15.723590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584649    4.044676   15.714071    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.490171    1.469703   16.541487    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310935    3.650308   16.526196    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215582    1.110938   17.453757    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977871    3.283940   17.429848    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896794    0.734884   18.168899    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.639018    2.984026   18.301835    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.569799    0.347259   19.049286    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374334    2.583469   18.950970    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.842035    4.360950    9.965794    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684720    6.623687   10.086361    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186470    8.427803   10.866661    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370610    6.262054   10.845244    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850521    8.097570   11.564266    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057354    5.900084   11.529941    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546429    7.722902   12.500512    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.738178    5.518548   12.480640    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287273    7.339263   13.278947    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482927    5.126288   13.266034    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966594    6.992743   14.086996    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.182914    4.772555   14.064240    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663281    6.589118   14.947213    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882675    4.388240   14.943300    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378014    6.220389   15.746911    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.200318    8.427222   15.739226    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107720    5.854388   16.537098    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887796    8.037150   16.524381    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780148    5.501874   17.419936    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.559876    7.666758   17.474201    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476939    5.125271   18.167733    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.253961    7.364710   18.279393    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.173205    4.749076   19.003844    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.975354    6.971450   18.927308    ( 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 01:07:04  -138.141042  -3.54
iter:   2 01:08:26  -138.786355  -3.31  -2.85
iter:   3 01:09:48  -138.106436  -3.59  -2.32
iter:   4 01:11:09  -138.077738  -4.73  -2.99
iter:   5 01:12:31  -138.076839c -5.60  -3.56
iter:   6 01:13:53  -138.076615c -5.74  -3.70
iter:   7 01:15:13  -138.076608c -6.08  -3.89
iter:   8 01:16:34  -138.076689c -6.08  -3.99
iter:   9 01:17:56  -138.076773c -6.50  -4.15c
iter:  10 01:19:17  -138.076559c -6.42  -4.18c
iter:  11 01:20:38  -138.076578c -6.84  -4.10c
iter:  12 01:22:00  -138.076489c -7.04  -4.39c
iter:  13 01:23:21  -138.076459c -7.37  -4.53c
iter:  14 01:24:44  -138.076455c -7.62c -4.66c

Converged after 14 iterations.

Dipole moment: (-152.217223, 2.031903, -0.051531) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -247.416297
Potential:      +44.814187
External:        +0.000000
XC:             +69.006058
Entropy (-ST):   -2.551066
Local:           -3.204870
--------------------------
Free energy:   -139.351988
Extrapolated:  -138.076455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45181    1.53473
  0   355     -0.42725    1.44136
  0   356     -0.41368    1.38512
  0   357     -0.37535    1.21119

  1   354     -0.38833    1.27228
  1   355     -0.37585    1.21356
  1   356     -0.35615    1.11787
  1   357     -0.34477    1.06145


Fermi level: -0.33247

No gap

Forces in eV/Ang:
  0 Pd    0.00271   -0.01067    0.01358
  1 Pd    0.00995   -0.01539    0.00260
  2 Au   -0.00442   -0.00643    0.00029
  3 Pd    0.00032   -0.01331    0.00386
  4 Au    0.00579   -0.00637   -0.00779
  5 Pd   -0.00836   -0.00523    0.00636
  6 Pd    0.00540   -0.00558   -0.01672
  7 Pd    0.00738   -0.00513    0.00019
  8 Pd   -0.00567   -0.00664   -0.00854
  9 Pd   -0.00015   -0.00064   -0.00261
 10 Pd    0.00652   -0.00789    0.00346
 11 Pd    0.00831   -0.00336    0.01724
 12 Pd   -0.00667    0.00175   -0.00453
 13 Au   -0.00074    0.00691    0.00401
 14 Pd   -0.00583   -0.00685    0.01096
 15 Pd   -0.00956    0.00840   -0.00305
 16 Au   -0.00054   -0.00704    0.01065
 17 Pd    0.00161    0.00445   -0.00048
 18 Pd    0.00415    0.00431    0.01066
 19 Pd    0.00397   -0.00104   -0.00007
 20 Pd   -0.00302    0.00219    0.00206
 21 Au   -0.00328    0.00898   -0.01109
 22 Au   -0.00787   -0.00467   -0.01150
 23 Pd    0.00505    0.00359    0.00248
 24 Au    0.00266   -0.00366    0.00486
 25 Pd   -0.00469    0.00959    0.00459
 26 Pd    0.00789   -0.00309    0.02108
 27 Pd    0.01335    0.00201    0.00980
 28 Pd   -0.00225    0.00674    0.01545
 29 Pd   -0.00421   -0.00022    0.00460
 30 Pd    0.00249    0.00290   -0.00714
 31 Au   -0.00435    0.00137   -0.01630
 32 Pd    0.00881   -0.00389    0.00384
 33 Pd    0.00149    0.00253   -0.00510
 34 Pd   -0.00673    0.00270    0.00402
 35 Au    0.00815    0.00026   -0.00254
 36 Pd   -0.00771    0.01508   -0.00374
 37 Pd   -0.00824    0.00352   -0.01087
 38 Pd    0.00050    0.00265    0.00379
 39 Pd    0.00045    0.01088    0.00074
 40 Pd    0.00282    0.00309   -0.00762
 41 Pd   -0.00001    0.00490    0.00757
 42 Pd   -0.00429    0.00352   -0.00366
 43 Pd   -0.00729   -0.00516    0.00018
 44 Pd   -0.01293    0.00456   -0.00694
 45 Au   -0.00167    0.00392   -0.01809
 46 Au    0.00465    0.00397   -0.01559
 47 Pd    0.00907   -0.00272   -0.01475

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    45.227    45.227   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    167.161   167.161   1.3% ||
Hamiltonian:                                24.626     0.146   0.0% |
 Atomic:                                     4.074     2.257   0.0% |
  XC Correction:                             1.817     1.817   0.0% |
 Calculate atomic Hamiltonians:             14.282    14.282   0.1% |
 Communicate:                                0.046     0.046   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 5.998     5.998   0.0% |
LCAO initialization:                       124.909     0.395   0.0% |
 LCAO eigensolver:                           7.256     0.002   0.0% |
  Calculate projections:                     0.054     0.054   0.0% |
  DenseAtomicCorrection:                     0.040     0.040   0.0% |
  Distribute overlap matrix:                 0.551     0.551   0.0% |
  Orbital Layouts:                           0.537     0.537   0.0% |
  Potential matrix:                          6.024     6.024   0.0% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                             115.638   115.638   0.9% |
 Set positions (LCAO WFS):                   1.620     0.426   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.853     0.853   0.0% |
  ST tci:                                    0.270     0.270   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.847     0.847   0.0% |
Redistribute:                                0.070     0.070   0.0% |
SCF-cycle:                               12365.365   726.121   5.7% |-|
 Davidson:                               10089.151  1886.129  14.8% |-----|
  Apply H:                                1022.426  1002.419   7.8% |--|
   HMM T:                                   20.007    20.007   0.2% |
  Subspace diag:                          1647.865     0.050   0.0% |
   calc_h_matrix:                         1214.789   243.065   1.9% ||
    Apply H:                               971.724   951.203   7.4% |--|
     HMM T:                                 20.522    20.522   0.2% |
   diagonalize:                             52.408    52.408   0.4% |
   rotate_psi:                             380.617   380.617   3.0% ||
  calc. matrices:                         3644.386  1629.253  12.7% |----|
   Apply H:                               2015.133  1974.974  15.4% |-----|
    HMM T:                                  40.159    40.159   0.3% |
  diagonalize:                            1123.425  1123.425   8.8% |---|
  rotate_psi:                              764.921   764.921   6.0% |-|
 Density:                                 1012.882     0.011   0.0% |
  Atomic density matrices:                   3.106     3.106   0.0% |
  Mix:                                     387.936   387.936   3.0% ||
  Multipole moments:                         0.163     0.163   0.0% |
  Pseudo density:                          621.666   621.657   4.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              500.796     2.907   0.0% |
  Atomic:                                   65.249    28.816   0.2% |
   XC Correction:                           36.432    36.432   0.3% |
  Calculate atomic Hamiltonians:           301.487   301.487   2.4% ||
  Communicate:                               0.878     0.878   0.0% |
  Poisson:                                   1.473     1.473   0.0% |
  XC 3D grid:                              128.803   128.803   1.0% |
 Orthonormalize:                            36.414     0.004   0.0% |
  calc_s_matrix:                             5.821     5.821   0.0% |
  inverse-cholesky:                          1.034     1.034   0.0% |
  projections:                              20.565    20.565   0.2% |
  rotate_psi_s:                              8.989     8.989   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.523    56.523   0.4% |
-------------------------------------------------------------------
Total:                                             12784.729 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 01:25:09 2023
