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

User:   lacmarco@node251.cluster
Date:   Thu Mar 23 05:19:48 2023
Arch:   x86_64
Pid:    67239
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 ...

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

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

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: 225.51 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              
             Pd     Pd      Au     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                PPd    Pd       Pd                
          Au                                      
                          Pd                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 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 Au    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 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 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     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 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 05:22:58  -178.875894
iter:   2 05:24:13  -166.544509  -1.27  -1.20
iter:   3 05:25:27  -160.611316  -1.59  -1.27
iter:   4 05:26:41  -199.815027  -0.73  -1.31
iter:   5 05:27:55  -150.578018  -0.92  -1.27
iter:   6 05:29:08  -143.524379  -1.76  -1.73
iter:   7 05:30:21  -141.280286  -2.29  -1.78
iter:   8 05:31:37  -138.818686  -1.83  -1.86
iter:   9 05:32:51  -138.207285  -2.60  -1.97
iter:  10 05:34:07  -138.345952  -2.67  -2.06
iter:  11 05:35:22  -138.019001c -3.00  -2.12
iter:  12 05:36:36  -137.935980  -3.30  -2.20
iter:  13 05:37:54  -137.900958c -3.14  -2.25
iter:  14 05:39:10  -137.777284c -3.53  -2.36
iter:  15 05:40:25  -137.630444c -3.13  -2.49
iter:  16 05:41:42  -137.605060c -3.73  -2.76
iter:  17 05:42:56  -137.599299c -4.06  -2.97
iter:  18 05:44:12  -137.597483c -4.30  -3.04
iter:  19 05:45:31  -137.607804c -4.77  -3.10
iter:  20 05:46:48  -137.592572c -4.86  -2.99
iter:  21 05:48:03  -137.591250c -5.12  -3.19
iter:  22 05:49:18  -137.591390c -5.40  -3.24
iter:  23 05:50:37  -137.591370c -5.28  -3.28
iter:  24 05:51:57  -137.592128c -5.48  -3.36
iter:  25 05:53:15  -137.605978c -4.84  -3.44
iter:  26 05:54:31  -137.591892c -5.20  -3.13
iter:  27 05:55:46  -137.591517c -6.01  -3.65
iter:  28 05:57:02  -137.591244c -5.63  -3.83
iter:  29 05:58:18  -137.591214c -6.10  -4.02c
iter:  30 05:59:34  -137.591129c -6.56  -4.08c
iter:  31 06:00:49  -137.591171c -6.28  -4.18c
iter:  32 06:02:06  -137.591195c -6.90  -4.34c
iter:  33 06:03:24  -137.591131c -6.97  -4.17c
iter:  34 06:04:41  -137.591169c -7.34  -4.53c
iter:  35 06:05:56  -137.591162c -7.60c -4.66c

Converged after 35 iterations.

Dipole moment: (-156.643461, 0.855745, 0.038834) |e|*Ang

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

Kinetic:       -229.722333
Potential:      +30.056334
External:        +0.000000
XC:             +66.571623
Entropy (-ST):   -2.571678
Local:           -3.210947
--------------------------
Free energy:   -138.877001
Extrapolated:  -137.591162

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42601    1.55675
  0   355     -0.40461    1.47855
  0   356     -0.37874    1.37284
  0   357     -0.35392    1.26143

  1   354     -0.34928    1.23967
  1   355     -0.34221    1.20607
  1   356     -0.32679    1.13122
  1   357     -0.31145    1.05522


Fermi level: -0.30039

No gap

Forces in eV/Ang:
  0 Au    0.09676    0.06423   -0.06013
  1 Pd    0.08213   -0.04485    0.29126
  2 Pd   -0.02470   -0.01346    0.10072
  3 Au    0.07866   -0.06485   -0.34640
  4 Au   -0.03972    0.07261   -0.58944
  5 Pd   -0.12288    0.02604   -0.13038
  6 Pd   -0.02168    0.10545    0.08896
  7 Pd    0.08149    0.05405   -0.02511
  8 Pd    0.08939    0.02903    0.23879
  9 Pd   -0.00312    0.12293   -0.02389
 10 Pd   -0.10993    0.06499    0.20563
 11 Pd   -0.00450    0.15749    0.05442
 12 Pd    0.06766    0.27770   -0.11526
 13 Au   -0.24795    0.05360   -0.13327
 14 Pd    0.08387    0.15843   -0.03784
 15 Pd    0.06370   -0.05374   -0.14637
 16 Pd   -0.06894    0.03649    0.16922
 17 Pd   -0.11127   -0.29547   -0.10817
 18 Pd   -0.06875    0.22142    0.40135
 19 Pd    0.08970   -0.39064    0.22695
 20 Pd    0.16797    0.16347    0.02765
 21 Pd    0.10015   -0.15498   -0.12408
 22 Pd   -0.07106    0.11005   -0.48260
 23 Pd   -0.12130   -0.03728   -0.43841
 24 Pd    0.01213    0.01642    0.38313
 25 Au   -0.11332   -0.12093   -0.08078
 26 Pd    0.03617   -0.10175    0.13978
 27 Pd    0.14062   -0.04677    0.13927
 28 Pd   -0.08493    0.03414   -0.22311
 29 Pd   -0.00426    0.09332   -0.33015
 30 Pd   -0.10656   -0.00686    0.07854
 31 Pd   -0.04108   -0.09564    0.01470
 32 Pd   -0.06102   -0.14455   -0.28188
 33 Pd   -0.04604    0.02038    0.16080
 34 Au    0.23218   -0.01008   -0.33616
 35 Pd   -0.12321   -0.15067    0.06409
 36 Pd    0.13576   -0.07925   -0.19617
 37 Pd    0.09911   -0.35393   -0.30240
 38 Pd   -0.33259   -0.31335   -0.22330
 39 Au    0.04687    0.47208   -0.08861
 40 Au    0.13792   -0.36575   -0.04677
 41 Pd    0.33335    0.30635    0.21928
 42 Au    0.34153   -0.05841    0.68708
 43 Pd   -0.07900    0.07007    0.35947
 44 Pd   -0.11459   -0.10010   -0.07323
 45 Au   -0.39011    0.33161    0.68739
 46 Au   -0.08926   -0.28187    0.29426
 47 Pd    0.08620    0.22207   -0.11130

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.290562    0.006423    9.993987    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084285    2.194160   10.029126    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585636    4.029504   10.829458    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.800786    1.825720   10.784747    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276914    3.671670   11.579830    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473411    1.468367   11.625735    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971497    3.308513   12.467056    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186628    1.104728   12.455649    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699452    2.934430   13.301425    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895016    0.745175   13.275157    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372300    2.571585   14.117496    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587657    0.382189   14.102375    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082838    2.226415   14.904794    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256091    0.005360   14.902993    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801308    1.848047   15.731923    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594476    4.025475   15.721069    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478806    1.469412   16.572015    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269759    3.634862   16.544276    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171604    1.121464   17.414614    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982636    3.258904   17.397175    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912125    0.749229   18.196632    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700528    2.916029   18.181458    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581001    0.377446   18.964993    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371162    2.561358   18.969412    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872471    4.398933   10.038313    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.655113    6.583843    9.991922    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182096    8.417964   10.833365    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397355    6.224817   10.833314    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862765    8.065112   11.616463    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075646    5.872385   11.605758    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553381    7.694572   12.466014    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764744    5.487049   12.459629    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274784    7.314362   13.249358    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481096    5.132210   13.293627    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.996883    6.961368   14.063317    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166158    4.748664   14.103343    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680021    6.588010   14.896702    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881169    4.361897   14.886079    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.350034    6.198159   15.713376    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.183166    8.475348   15.726845    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.089864    5.826479   16.550416    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904593    8.092333   16.577021    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.803004    5.490771   17.443188    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556137    7.702265   17.410427    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474241    5.120162   18.186543    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.241875    7.361978   18.262605    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.169552    4.735544   19.042679    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.982285    6.984583   19.002123    ( 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 06:07:41  -142.867783  -1.39
iter:   2 06:08:48  -139.311464  -1.94  -1.95
iter:   3 06:10:03  -141.657515  -2.35  -2.18
iter:   4 06:11:19  -138.583830  -2.62  -1.97
iter:   5 06:12:34  -138.141039  -3.05  -2.29
iter:   6 06:13:52  -137.994685  -3.19  -2.56
iter:   7 06:15:11  -137.947798c -3.65  -2.69
iter:   8 06:16:25  -137.941903c -3.89  -2.86
iter:   9 06:17:40  -137.936618c -4.33  -2.93
iter:  10 06:18:55  -137.954029c -4.51  -3.03
iter:  11 06:20:11  -137.928331c -4.40  -2.92
iter:  12 06:21:28  -137.928391c -4.80  -3.25
iter:  13 06:22:43  -137.929117c -5.18  -3.35
iter:  14 06:23:59  -137.928195c -5.01  -3.40
iter:  15 06:25:17  -137.927758c -5.33  -3.60
iter:  16 06:26:33  -137.928101c -5.57  -3.77
iter:  17 06:27:49  -137.927764c -5.75  -3.71
iter:  18 06:28:58  -137.927311c -6.08  -3.75
iter:  19 06:30:05  -137.927229c -6.19  -4.00
iter:  20 06:31:16  -137.927107c -6.64  -4.11c
iter:  21 06:32:34  -137.927063c -6.63  -4.17c
iter:  22 06:33:51  -137.927058c -6.97  -4.23c
iter:  23 06:35:07  -137.927053c -6.92  -4.32c
iter:  24 06:36:25  -137.927068c -7.16  -4.27c
iter:  25 06:37:41  -137.927096c -7.18  -4.49c
iter:  26 06:38:54  -137.927093c -7.28  -4.64c
iter:  27 06:40:10  -137.927114c -7.76c -4.75c

Converged after 27 iterations.

Dipole moment: (-155.058655, 1.121641, 0.032526) |e|*Ang

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

Kinetic:       -241.442778
Potential:      +40.196405
External:        +0.000000
XC:             +67.814257
Entropy (-ST):   -2.572355
Local:           -3.208820
--------------------------
Free energy:   -139.213292
Extrapolated:  -137.927114

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42817    1.53424
  0   355     -0.41115    1.47072
  0   356     -0.38654    1.36960
  0   357     -0.35580    1.23006

  1   354     -0.35687    1.23511
  1   355     -0.34822    1.19385
  1   356     -0.33333    1.12129
  1   357     -0.32045    1.05741


Fermi level: -0.30895

No gap

Forces in eV/Ang:
  0 Au    0.02545   -0.04343    0.02641
  1 Pd    0.11193   -0.04655    0.16646
  2 Pd   -0.01992   -0.00031    0.09505
  3 Au    0.05696   -0.02609   -0.15468
  4 Au   -0.04670    0.00426   -0.25339
  5 Pd   -0.02903    0.02578   -0.04817
  6 Pd   -0.04010    0.04125   -0.02186
  7 Pd   -0.05528    0.07722    0.04056
  8 Pd    0.04472   -0.04991   -0.07012
  9 Pd    0.04702    0.08540   -0.08490
 10 Pd    0.00726    0.02465   -0.09967
 11 Pd   -0.06537    0.06596   -0.01653
 12 Pd   -0.05626    0.06360   -0.01700
 13 Au    0.05734    0.03792    0.11942
 14 Pd    0.07289    0.06896   -0.01933
 15 Pd   -0.07739   -0.00068    0.02839
 16 Pd    0.04657   -0.01011   -0.06997
 17 Pd    0.03283   -0.06083    0.01102
 18 Pd    0.00644    0.00563    0.17092
 19 Pd    0.05323   -0.10142    0.15227
 20 Pd   -0.00114    0.01495    0.03165
 21 Pd    0.02218   -0.02681   -0.05264
 22 Pd   -0.01523    0.08523   -0.11611
 23 Pd   -0.09113   -0.01170   -0.16665
 24 Pd   -0.00811   -0.02003    0.22216
 25 Au    0.01475   -0.02815   -0.00721
 26 Pd    0.03677   -0.02672    0.03987
 27 Pd   -0.04836    0.00868    0.01262
 28 Pd    0.00096    0.04765   -0.18681
 29 Pd   -0.00071    0.00364   -0.20009
 30 Pd   -0.10374    0.02192   -0.11434
 31 Pd    0.02799   -0.02736   -0.04214
 32 Pd    0.03083   -0.04358    0.04425
 33 Pd    0.01729   -0.07470   -0.08642
 34 Au   -0.01342    0.00801    0.06426
 35 Pd   -0.05402   -0.00285   -0.10985
 36 Pd   -0.10268   -0.07129    0.09113
 37 Pd    0.07755    0.01102    0.07321
 38 Pd    0.06421    0.08392    0.09073
 39 Au   -0.06808   -0.11890    0.08747
 40 Au    0.03279    0.04126    0.05000
 41 Pd    0.03388   -0.10490   -0.12864
 42 Au    0.00379   -0.04651    0.24533
 43 Pd    0.07632    0.03111    0.15815
 44 Pd    0.10426   -0.02183   -0.02443
 45 Au   -0.06119    0.05195    0.18809
 46 Au   -0.05394   -0.05078    0.01951
 47 Pd   -0.08955    0.10233   -0.16156

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.295341    0.002417    9.996042    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099090    2.187809   10.054203    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582819    4.029223   10.842590    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.808987    1.821442   10.760075    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.270638    3.673490   11.539015    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467735    1.471906   11.617645    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966333    3.315328   12.466063    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181524    1.114895   12.460022    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706391    2.929016   13.297399    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900555    0.757561   13.264623    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371175    2.575694   14.109354    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579797    0.392887   14.101391    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077366    2.239006   14.900686    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.258430    0.010842   14.914793    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.811498    1.859118   15.728938    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586419    4.024423   15.721800    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483101    1.468870   16.566748    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.271653    3.622279   16.543631    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171127    1.126139   17.442213    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990593    3.239770   17.419399    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915027    0.753965   18.200898    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704978    2.910035   18.172951    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577904    0.389579   18.942448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358124    2.559291   18.941652    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871726    4.396846   10.071679    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.654818    6.578305    9.989603    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187126    8.412944   10.840638    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.394143    6.225004   10.837334    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861343    8.071400   11.590197    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075484    5.874506   11.575976    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539108    7.697057   12.453828    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767331    5.482063   12.454881    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277350    7.306561   13.249526    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482321    5.123689   13.286251    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.999486    6.962139   14.064884    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.157501    4.745600   14.091429    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670258    6.578093   14.903999    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892190    4.356808   14.889322    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.351659    6.202478   15.720134    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.175913    8.469736   15.735652    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.096261    5.824774   16.555521    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.914653    8.085391   16.565679    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.809632    5.484180   17.484808    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563791    7.707235   17.435748    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484575    5.115755   18.182311    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.227538    7.374157   18.297421    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.161519    4.724403   19.050322    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973188    7.000776   18.980884    ( 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 06:42:01  -139.633882  -2.00
iter:   2 06:43:20  -140.225220  -2.15  -2.15
iter:   3 06:44:35  -140.202787  -2.49  -2.14
iter:   4 06:45:51  -138.112605  -3.08  -2.11
iter:   5 06:47:12  -138.036535  -3.74  -2.77
iter:   6 06:48:28  -138.021814c -3.96  -2.94
iter:   7 06:49:46  -138.017229c -4.32  -3.05
iter:   8 06:51:02  -138.015219c -4.61  -3.19
iter:   9 06:52:17  -138.014308c -4.90  -3.26
iter:  10 06:53:34  -138.019977c -5.13  -3.38
iter:  11 06:54:50  -138.014106c -5.18  -3.26
iter:  12 06:56:06  -138.013198c -5.41  -3.49
iter:  13 06:57:23  -138.013236c -5.58  -3.69
iter:  14 06:58:39  -138.013175c -5.79  -3.78
iter:  15 06:59:57  -138.013192c -6.20  -3.92
iter:  16 07:01:13  -138.013172c -6.02  -3.98
iter:  17 07:02:29  -138.013270c -6.29  -4.02c
iter:  18 07:03:47  -138.012899c -6.40  -3.86
iter:  19 07:04:58  -138.012854c -6.79  -4.27c
iter:  20 07:06:05  -138.012808c -6.93  -4.35c
iter:  21 07:07:17  -138.012821c -7.06  -4.46c
iter:  22 07:08:31  -138.012810c -7.56c -4.55c

Converged after 22 iterations.

Dipole moment: (-154.919547, 1.600419, 0.029482) |e|*Ang

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

Kinetic:       -243.066037
Potential:      +41.424848
External:        +0.000000
XC:             +68.126936
Entropy (-ST):   -2.563871
Local:           -3.216622
--------------------------
Free energy:   -139.294746
Extrapolated:  -138.012810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43318    1.52506
  0   355     -0.41948    1.47364
  0   356     -0.39232    1.36182
  0   357     -0.35966    1.21241

  1   354     -0.36405    1.23323
  1   355     -0.35467    1.18844
  1   356     -0.33953    1.11451
  1   357     -0.32616    1.04815


Fermi level: -0.31653

No gap

Forces in eV/Ang:
  0 Au    0.03231   -0.02172    0.03274
  1 Pd    0.07561   -0.06634    0.04500
  2 Pd   -0.02409   -0.00178    0.00153
  3 Au    0.05251   -0.01368   -0.09274
  4 Au   -0.00447   -0.00528   -0.13756
  5 Pd    0.02092   -0.00324   -0.03925
  6 Pd   -0.01829    0.02517    0.05151
  7 Pd   -0.06799   -0.01134    0.06430
  8 Pd   -0.02618   -0.00898   -0.09118
  9 Pd   -0.00969    0.00946   -0.00064
 10 Pd    0.01548    0.00439   -0.09755
 11 Pd    0.02068   -0.03729   -0.04807
 12 Pd    0.01997   -0.04035    0.05812
 13 Au   -0.00118   -0.03186    0.03521
 14 Pd   -0.05149   -0.07750   -0.00874
 15 Pd    0.01907    0.04750    0.02720
 16 Pd    0.04081   -0.03830   -0.15592
 17 Pd    0.07387    0.05882   -0.04496
 18 Pd    0.05124   -0.04373    0.07581
 19 Pd   -0.00134    0.03725    0.06457
 20 Pd   -0.02283   -0.03735   -0.01698
 21 Pd   -0.00414    0.01889   -0.00422
 22 Pd   -0.01475    0.02542   -0.01950
 23 Pd   -0.06081   -0.00330   -0.00517
 24 Pd    0.00566   -0.02608    0.03920
 25 Au    0.02098   -0.02128   -0.03660
 26 Pd   -0.00606   -0.00631    0.01924
 27 Pd   -0.05307    0.03751   -0.02159
 28 Pd   -0.00151   -0.01796   -0.06783
 29 Pd   -0.00548    0.02537   -0.05677
 30 Pd   -0.03711    0.03240    0.04467
 31 Pd   -0.01182    0.06127    0.06941
 32 Pd   -0.00103    0.03471    0.06818
 33 Pd    0.00317    0.01251   -0.00207
 34 Au   -0.05860   -0.00219   -0.05083
 35 Pd    0.01251    0.05189   -0.06596
 36 Pd    0.01097    0.00431    0.07366
 37 Pd   -0.02960    0.06855    0.09668
 38 Pd    0.05469    0.04668    0.06810
 39 Au    0.00325   -0.01920    0.05927
 40 Au   -0.00909   -0.04197    0.02567
 41 Pd   -0.01112   -0.07814   -0.12031
 42 Au   -0.03539   -0.01009    0.13066
 43 Pd    0.02422   -0.00589    0.06622
 44 Pd    0.08029    0.01086   -0.01017
 45 Au    0.02468   -0.01437    0.11457
 46 Au   -0.00661    0.00550   -0.04283
 47 Pd   -0.09024    0.06475   -0.08326

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.302615   -0.001618   10.000958    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116184    2.175543   10.072637    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578098    4.028744   10.848630    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820271    1.817303   10.734477    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.267292    3.674065   11.498789    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467502    1.473002   11.607836    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961588    3.322424   12.473850    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.170615    1.117566   12.470631    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706047    2.925961   13.284981    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901218    0.764653   13.260368    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371987    2.578442   14.094187    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579767    0.392969   14.094634    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078774    2.240433   14.906428    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.256927    0.008819   14.923063    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808705    1.853599   15.726231    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586693    4.030341   15.724658    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489932    1.463515   16.543988    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.281934    3.623337   16.535996    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177662    1.123614   17.466979    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994184    3.234439   17.438987    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914348    0.751857   18.200316    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706948    2.909107   18.168051    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574001    0.398744   18.926903    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343460    2.557712   18.926595    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872364    4.392482   10.093210    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656697    6.572109    9.982780    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188469    8.409253   10.847361    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386604    6.230020   10.836997    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.859837    8.071493   11.568662    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074602    5.879762   11.553750    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527501    7.702560   12.456347    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766245    5.488101   12.463156    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277620    7.307311   13.256823    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482822    5.122465   13.284624    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.994152    6.962025   14.055206    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.154945    4.750527   14.078103    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669377    6.574284   14.915518    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892972    4.361545   14.901665    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.357123    6.207978   15.730414    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.174076    8.469097   15.746638    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.098588    5.814873   16.560687    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.919808    8.074346   16.546180    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.810101    5.479745   17.525220    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569419    7.708881   17.457915    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498908    5.114762   18.178617    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.222213    7.379626   18.332984    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.156766    4.718499   19.049688    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957643    7.018085   18.960024    ( 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 07:10:20  -138.468167  -2.25
iter:   2 07:11:36  -138.342894  -2.67  -2.42
iter:   3 07:12:53  -138.111410  -3.42  -2.59
iter:   4 07:14:09  -138.107599c -3.88  -2.83
iter:   5 07:15:25  -138.066575c -4.26  -2.86
iter:   6 07:16:40  -138.061975c -4.39  -3.15
iter:   7 07:17:58  -138.061066c -4.64  -3.29
iter:   8 07:19:13  -138.060616c -4.97  -3.41
iter:   9 07:20:28  -138.060204c -5.15  -3.53
iter:  10 07:21:41  -138.060449c -5.30  -3.74
iter:  11 07:22:56  -138.060470c -5.70  -3.72
iter:  12 07:24:10  -138.060001c -6.03  -3.78
iter:  13 07:25:26  -138.059951c -6.20  -3.94
iter:  14 07:26:43  -138.059766c -6.08  -4.01c
iter:  15 07:28:00  -138.059727c -6.38  -4.21c
iter:  16 07:29:15  -138.059704c -6.78  -4.29c
iter:  17 07:30:31  -138.059804c -6.91  -4.32c
iter:  18 07:31:47  -138.059719c -7.02  -4.24c
iter:  19 07:33:02  -138.059758c -7.11  -4.39c
iter:  20 07:34:18  -138.059748c -7.47c -4.55c

Converged after 20 iterations.

Dipole moment: (-154.664321, 1.871264, 0.028292) |e|*Ang

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

Kinetic:       -244.815949
Potential:      +42.786203
External:        +0.000000
XC:             +68.442529
Entropy (-ST):   -2.554128
Local:           -3.195468
--------------------------
Free energy:   -139.336812
Extrapolated:  -138.059748

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44090    1.52103
  0   355     -0.42861    1.47482
  0   356     -0.40048    1.35892
  0   357     -0.36659    1.20332

  1   354     -0.37137    1.22609
  1   355     -0.36358    1.18882
  1   356     -0.34680    1.10679
  1   357     -0.33236    1.03499


Fermi level: -0.32535

No gap

Forces in eV/Ang:
  0 Au    0.00756   -0.00440    0.02763
  1 Pd    0.03446   -0.05709   -0.00331
  2 Pd   -0.01055    0.01960   -0.03836
  3 Au    0.03411   -0.03165   -0.02220
  4 Au    0.02642    0.00927   -0.03387
  5 Pd    0.02757   -0.01589   -0.04214
  6 Pd   -0.01050   -0.00836    0.05350
  7 Pd   -0.01966   -0.01434    0.03391
  8 Pd   -0.05876    0.02255   -0.00463
  9 Pd   -0.02439   -0.01557   -0.00939
 10 Pd    0.02207    0.02300   -0.06284
 11 Pd    0.00469   -0.04828   -0.07727
 12 Pd    0.01109   -0.03839    0.05541
 13 Au    0.02761   -0.03912    0.02239
 14 Pd   -0.01853   -0.03076   -0.01476
 15 Pd    0.01994    0.00238   -0.00330
 16 Pd    0.00315    0.01271   -0.07040
 17 Pd    0.02963    0.01313   -0.05001
 18 Pd    0.01274   -0.01950    0.00927
 19 Pd   -0.00440    0.05135    0.01524
 20 Pd   -0.01204   -0.00582   -0.01532
 21 Pd   -0.01099    0.01128   -0.02201
 22 Pd   -0.01798   -0.01709   -0.02151
 23 Pd   -0.01049   -0.00326    0.01172
 24 Pd    0.01675   -0.01974   -0.04311
 25 Au    0.01320   -0.00612   -0.01218
 26 Pd   -0.01282    0.01534    0.01297
 27 Pd   -0.03028    0.01888    0.00331
 28 Pd    0.00757   -0.02196   -0.01205
 29 Pd   -0.03664    0.00474    0.01282
 30 Pd    0.00826   -0.00641    0.03997
 31 Pd    0.00245    0.05711    0.05812
 32 Pd   -0.03846    0.05148    0.03646
 33 Pd    0.00895    0.04245    0.01912
 34 Au   -0.05158    0.01568   -0.03529
 35 Pd    0.01183    0.02144   -0.03910
 36 Pd    0.02667    0.01090    0.06004
 37 Pd   -0.01425    0.02719    0.07229
 38 Pd    0.04717    0.02675    0.02881
 39 Au    0.00957   -0.04772    0.02787
 40 Au   -0.01410    0.00448   -0.03146
 41 Pd   -0.00914   -0.04535   -0.04602
 42 Au   -0.01298    0.02940    0.04017
 43 Pd   -0.01263   -0.02481    0.01131
 44 Pd    0.00742    0.02586    0.00646
 45 Au    0.02355   -0.03681    0.04839
 46 Au    0.01868    0.01311   -0.02050
 47 Pd   -0.03453    0.02292    0.00088

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.306368   -0.003704   10.006308    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127722    2.163295   10.081145    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.574970    4.031414   10.846823    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.829332    1.810902   10.720581    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269247    3.676006   11.476662    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470251    1.471583   11.597847    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958075    3.324178   12.483429    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164606    1.117898   12.478648    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698765    2.927711   13.281340    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898735    0.766326   13.256225    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374959    2.583240   14.080685    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579119    0.388085   14.081806    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079938    2.237869   14.914861    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.260466    0.003696   14.929881    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.807259    1.850064   15.722888    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588448    4.031733   15.724631    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492507    1.464142   16.528071    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288652    3.622749   16.526644    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.180768    1.121461   17.479410    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995880    3.236671   17.449844    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913289    0.751678   18.198727    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706752    2.909203   18.162047    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569828    0.400594   18.915445    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336174    2.556454   18.919310    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874849    4.388306   10.098207    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658751    6.568629    9.978900    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187824    8.409594   10.852288    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380254    6.233834   10.838375    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860178    8.069441   11.557163    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069030    5.882196   11.544898    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523462    7.703271   12.460869    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766700    5.496745   12.472729    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272377    7.313361   13.263206    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484343    5.126989   13.286154    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.986369    6.964389   14.047415    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.154376    4.753926   14.067540    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671721    6.573181   14.927666    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893131    4.364964   14.914877    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364785    6.213164   15.737585    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.173942    8.462080   15.754464    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.098429    5.812212   16.558028    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.922043    8.064742   16.533643    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.810162    5.481796   17.548652    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569962    7.706623   17.469584    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.504713    5.117352   18.177856    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.221200    7.378253   18.355377    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.156875    4.716603   19.048471    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.947763    7.028524   18.951642    ( 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 07:36:08  -138.205826  -2.58
iter:   2 07:37:25  -138.408137  -3.14  -2.68
iter:   3 07:38:42  -138.302644c -3.41  -2.51
iter:   4 07:39:59  -138.083902c -4.00  -2.57
iter:   5 07:41:18  -138.080321c -4.67  -3.20
iter:   6 07:42:37  -138.078844c -4.78  -3.33
iter:   7 07:43:51  -138.078212c -4.97  -3.47
iter:   8 07:45:00  -138.078106c -5.42  -3.60
iter:   9 07:46:07  -138.077745c -5.39  -3.69
iter:  10 07:47:23  -138.077870c -5.77  -3.88
iter:  11 07:48:40  -138.077865c -6.03  -3.90
iter:  12 07:49:56  -138.077686c -6.33  -3.86
iter:  13 07:51:11  -138.077539c -6.28  -4.06c
iter:  14 07:52:26  -138.077483c -6.47  -4.28c
iter:  15 07:53:41  -138.077455c -6.92  -4.41c
iter:  16 07:54:57  -138.077452c -7.09  -4.45c
iter:  17 07:56:13  -138.077444c -7.20  -4.53c
iter:  18 07:57:28  -138.077487c -7.36  -4.43c
iter:  19 07:58:43  -138.077460c -7.64c -4.57c

Converged after 19 iterations.

Dipole moment: (-154.172838, 2.127270, 0.027316) |e|*Ang

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

Kinetic:       -245.768343
Potential:      +43.527403
External:        +0.000000
XC:             +68.627109
Entropy (-ST):   -2.548406
Local:           -3.189426
--------------------------
Free energy:   -139.351663
Extrapolated:  -138.077460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44677    1.52313
  0   355     -0.43415    1.47580
  0   356     -0.40607    1.36025
  0   357     -0.37126    1.20036

  1   354     -0.37527    1.21952
  1   355     -0.36812    1.18523
  1   356     -0.35133    1.10308
  1   357     -0.33631    1.02837


Fermi level: -0.33064

No gap

Forces in eV/Ang:
  0 Au   -0.00660    0.00152    0.01259
  1 Pd    0.01512   -0.02222   -0.00762
  2 Pd    0.00228    0.00321   -0.00952
  3 Au    0.02240   -0.00703    0.01543
  4 Au    0.01645   -0.00007    0.00506
  5 Pd    0.01371    0.01082   -0.02468
  6 Pd    0.01269   -0.00581    0.00762
  7 Pd   -0.00056    0.00390    0.01261
  8 Pd   -0.02045    0.01928   -0.00354
  9 Pd   -0.02001   -0.01028   -0.00088
 10 Pd   -0.00329   -0.00195   -0.03804
 11 Pd    0.01496   -0.00903   -0.04317
 12 Pd    0.01497   -0.03211    0.03404
 13 Au   -0.01311    0.00813    0.01643
 14 Pd   -0.00661   -0.03071   -0.01569
 15 Pd    0.02153    0.00562   -0.00768
 16 Pd   -0.01013    0.00039   -0.03447
 17 Pd   -0.00600    0.00454   -0.01420
 18 Pd   -0.00775   -0.01563   -0.00948
 19 Pd   -0.00504    0.03573   -0.00273
 20 Pd   -0.01097    0.01341   -0.01720
 21 Pd   -0.00283    0.00689   -0.02132
 22 Pd   -0.01030   -0.01833   -0.02453
 23 Pd    0.00828    0.00086   -0.00128
 24 Pd    0.00712   -0.01897   -0.01342
 25 Au   -0.00173    0.00479    0.00443
 26 Pd   -0.00294   -0.00063    0.00936
 27 Pd   -0.00691    0.00195    0.01467
 28 Pd    0.00598   -0.02622   -0.00131
 29 Pd   -0.01514   -0.00764    0.02542
 30 Pd    0.01561   -0.01154    0.02208
 31 Pd   -0.00842    0.01081    0.01885
 32 Pd   -0.02955    0.02904    0.00208
 33 Pd    0.00106    0.02010    0.01256
 34 Au   -0.01540    0.00313   -0.02157
 35 Pd    0.00673    0.00556   -0.01352
 36 Pd    0.01361    0.00220    0.03012
 37 Pd   -0.00503    0.01619    0.03547
 38 Pd    0.01594   -0.01716    0.02060
 39 Au    0.02079   -0.00895    0.01983
 40 Au   -0.00482    0.00820   -0.01516
 41 Pd   -0.00326    0.00780   -0.00892
 42 Au   -0.01038    0.02373   -0.00192
 43 Pd   -0.00216   -0.00030   -0.00337
 44 Pd   -0.00797    0.00140    0.00485
 45 Au   -0.00446   -0.01628    0.01161
 46 Au    0.01481    0.00648   -0.01748
 47 Pd    0.00072   -0.00202    0.03141

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.554    26.554   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    104.489   104.489   1.1% |
Hamiltonian:                                16.579     0.099   0.0% |
 Atomic:                                     3.779     2.240   0.0% |
  XC Correction:                             1.539     1.539   0.0% |
 Calculate atomic Hamiltonians:              8.123     8.123   0.1% |
 Communicate:                                0.007     0.007   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 4.518     4.518   0.0% |
LCAO initialization:                       102.784     0.486   0.0% |
 LCAO eigensolver:                           7.059     0.001   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.055     0.055   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.461     0.461   0.0% |
  Potential matrix:                          6.446     6.446   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              93.578    93.578   1.0% |
 Set positions (LCAO WFS):                   1.661     0.381   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.872     0.872   0.0% |
  ST tci:                                    0.329     0.329   0.0% |
  mktci:                                     0.077     0.077   0.0% |
PWDescriptor:                                0.658     0.658   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                9262.430   241.767   2.5% ||
 Davidson:                                7953.458  1571.116  16.4% |------|
  Apply H:                                 783.709   770.706   8.1% |--|
   HMM T:                                   13.003    13.003   0.1% |
  Subspace diag:                          1346.214     0.034   0.0% |
   calc_h_matrix:                          975.269   219.061   2.3% ||
    Apply H:                               756.208   743.027   7.8% |--|
     HMM T:                                 13.181    13.181   0.1% |
   diagonalize:                             26.955    26.955   0.3% |
   rotate_psi:                             343.956   343.956   3.6% ||
  calc. matrices:                         2903.428  1367.321  14.3% |-----|
   Apply H:                               1536.107  1510.201  15.8% |-----|
    HMM T:                                  25.906    25.906   0.3% |
  diagonalize:                             687.704   687.704   7.2% |--|
  rotate_psi:                              661.286   661.286   6.9% |--|
 Density:                                  670.655     0.007   0.0% |
  Atomic density matrices:                   2.674     2.674   0.0% |
  Mix:                                     252.198   252.198   2.6% ||
  Multipole moments:                         0.128     0.128   0.0% |
  Pseudo density:                          415.648   415.642   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              369.401     2.013   0.0% |
  Atomic:                                   53.370    17.625   0.2% |
   XC Correction:                           35.745    35.745   0.4% |
  Calculate atomic Hamiltonians:           205.520   205.520   2.2% ||
  Communicate:                               0.109     0.109   0.0% |
  Poisson:                                   1.016     1.016   0.0% |
  XC 3D grid:                              107.374   107.374   1.1% |
 Orthonormalize:                            27.149     0.003   0.0% |
  calc_s_matrix:                             4.449     4.449   0.0% |
  inverse-cholesky:                          0.414     0.414   0.0% |
  projections:                              15.147    15.147   0.2% |
  rotate_psi_s:                              7.136     7.136   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      43.016    43.016   0.5% |
-------------------------------------------------------------------
Total:                                              9556.546 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 07:59:05 2023
