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

User:   lacmarco@node060.cluster
Date:   Wed Mar 22 20:23:31 2023
Arch:   x86_64
Pid:    47436
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: -10243855.690308

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: 222.43 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Au        
                   Au             Pd              
             Pd     Au      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Au             Pd          
                PPd            PAu                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                APd    Pd       Pd                
          Au                                      
                          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 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 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 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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:27:55  -174.131751
iter:   2 20:29:33  -162.742869  -1.28  -1.20
iter:   3 20:31:42  -159.691270  -1.59  -1.27
iter:   4 20:33:53  -192.896253  -0.88  -1.29
iter:   5 20:36:03  -153.540806  -0.78  -1.24
iter:   6 20:38:15  -141.725105  -1.65  -1.66
iter:   7 20:40:25  -137.420879  -1.84  -1.78
iter:   8 20:42:35  -136.837560  -2.41  -1.82
iter:   9 20:44:39  -135.667458  -2.19  -1.90
iter:  10 20:45:57  -135.006974  -2.37  -1.99
iter:  11 20:47:14  -134.659296  -3.10  -2.12
iter:  12 20:48:30  -134.432138  -2.94  -2.16
iter:  13 20:50:26  -134.383432c -3.17  -2.23
iter:  14 20:52:02  -134.270716c -3.02  -2.27
iter:  15 20:53:15  -134.614761c -3.32  -2.33
iter:  16 20:54:28  -134.155557  -3.03  -2.29
iter:  17 20:55:41  -134.130083  -3.65  -2.52
iter:  18 20:56:55  -134.118680c -3.98  -2.62
iter:  19 20:58:08  -134.125455c -4.09  -2.75
iter:  20 20:59:22  -134.106221c -4.00  -2.78
iter:  21 21:00:34  -134.104066c -4.45  -3.03
iter:  22 21:01:47  -134.100197c -4.76  -3.18
iter:  23 21:03:01  -134.100576c -5.16  -3.40
iter:  24 21:04:15  -134.098685c -5.10  -3.45
iter:  25 21:05:28  -134.098061c -5.39  -3.66
iter:  26 21:06:34  -134.098207c -6.13  -3.80
iter:  27 21:07:31  -134.097987c -6.21  -3.85
iter:  28 21:08:27  -134.098233c -6.22  -3.87
iter:  29 21:09:24  -134.098105c -6.69  -4.04c
iter:  30 21:10:20  -134.098227c -6.81  -4.16c
iter:  31 21:11:26  -134.098284c -6.77  -4.27c
iter:  32 21:12:43  -134.098286c -7.46c -4.53c

Converged after 32 iterations.

Dipole moment: (-156.766002, 0.266008, 0.006946) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -223.399968
Potential:      +25.992398
External:        +0.000000
XC:             +67.963930
Entropy (-ST):   -2.554800
Local:           -3.377246
--------------------------
Free energy:   -135.375686
Extrapolated:  -134.098286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43899    1.46854
  0   350     -0.42278    1.40292
  0   351     -0.39348    1.27351
  0   352     -0.36649    1.14468

  1   349     -0.38044    1.21217
  1   350     -0.36466    1.13570
  1   351     -0.35411    1.08362
  1   352     -0.33479    0.98720


Fermi level: -0.33735

No gap

Forces in eV/Ang:
  0 Pd    0.07196   -0.07784    0.48528
  1 Pd   -0.12532   -0.13501    0.27777
  2 Au    0.36992   -0.05394   -0.52757
  3 Au    0.12376   -0.36501   -0.52837
  4 Pd   -0.05375    0.01940   -0.23236
  5 Pd    0.17851   -0.14820   -0.15509
  6 Au   -0.51659   -0.08518   -0.17458
  7 Pd   -0.18248   -0.08503   -0.05230
  8 Pd    0.39591   -0.32869    0.37691
  9 Pd    0.03533   -0.30011    0.24007
 10 Pd   -0.04446   -0.05677    0.00577
 11 Pd    0.00577    0.01709    0.13809
 12 Pd   -0.12120   -0.13329   -0.05307
 13 Pd   -0.08365    0.17557   -0.50693
 14 Pd    0.06036   -0.15349    0.00062
 15 Pd   -0.03644   -0.22326   -0.15236
 16 Pd   -0.18810    0.00284   -0.22737
 17 Pd    0.26067    0.03927    0.02345
 18 Au    0.30243    0.14249    0.55175
 19 Pd    0.17261    0.00369    0.09971
 20 Pd    0.16690   -0.06281   -0.12931
 21 Pd   -0.20428   -0.06896   -0.12155
 22 Pd   -0.24832    0.00907   -0.31833
 23 Au   -0.17174   -0.01935   -0.01413
 24 Pd   -0.09463    0.07570    0.09390
 25 Pd    0.10616    0.14884    0.28084
 26 Pd   -0.11127   -0.06183    0.13122
 27 Pd    0.06142    0.13384    0.12422
 28 Pd   -0.02859    0.05616   -0.22840
 29 Pd   -0.29366    0.23831   -0.35863
 30 Pd    0.03724    0.20939   -0.09128
 31 Au   -0.01659    0.50380   -0.17073
 32 Pd    0.10276    0.01830   -0.11378
 33 Pd    0.22207   -0.04865    0.08907
 34 Pd   -0.13479    0.28325    0.06805
 35 Pd   -0.19281    0.02900    0.06215
 36 Pd   -0.07613    0.19496   -0.16930
 37 Au   -0.00805   -0.00954    0.41546
 38 Au    0.28602   -0.05687   -0.28410
 39 Pd    0.20805    0.06742   -0.11456
 40 Pd    0.07995   -0.02671    0.37805
 41 Pd   -0.13409   -0.04622    0.03444
 42 Pd   -0.25581   -0.04494    0.28170
 43 Au   -0.31262    0.04351    0.69007
 44 Au    0.02760   -0.07269    0.48083
 45 Pd    0.32629   -0.02593   -0.02434
 46 Pd    0.03076    0.27910   -0.64115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.288082   -0.007784   10.048528    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063540    2.185144   10.027777    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.625098    4.025455   10.766629    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.805296    1.795703   10.766550    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275511    3.666348   11.615537    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503551    1.450944   11.623264    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.922007    3.289449   12.440701    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160231    1.090819   12.452929    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.730105    2.898658   13.315238    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898861    0.702870   13.301554    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378847    2.559409   14.097510    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588683    0.368150   14.110742    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063952    2.185316   14.911012    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272521    0.017557   14.865627    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798957    1.816855   15.735769    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584463    4.008523   15.720471    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.466890    1.466048   16.532356    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306953    3.668336   16.557438    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.208722    1.113572   17.429654    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990926    3.298337   17.384450    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912017    0.726601   18.180935    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.670086    2.924630   18.181711    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563275    0.367348   18.981420    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.366119    2.563151   19.011840    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861795    4.404860   10.009390    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677060    6.610819   10.028084    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167352    8.421956   10.832508    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389435    6.242878   10.831808    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868399    8.067314   11.615933    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046706    5.886884   11.602910    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.567761    7.716197   12.449031    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.767192    5.546992   12.441087    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291162    7.330647   13.266169    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507906    5.125307   13.286453    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960186    6.990701   14.103738    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159198    4.766631   14.103149    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658832    6.615431   14.899390    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.870454    4.396336   14.957866    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.411894    6.223807   15.707297    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.199284    8.434881   15.724250    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084067    5.860383   16.592898    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.857850    8.057077   16.558537    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.743270    5.492119   17.402649    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.532775    7.699608   17.443487    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.488460    5.122902   18.241949    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.313515    7.326224   18.191432    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.976742    6.990286   18.949138    ( 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 21:14:42  -139.863445  -1.32
iter:   2 21:16:04  -136.364194  -1.85  -1.89
iter:   3 21:17:26  -135.119606  -2.41  -2.11
iter:   4 21:18:48  -135.716728  -2.74  -2.28
iter:   5 21:20:10  -134.849429  -2.99  -2.16
iter:   6 21:21:32  -134.534216  -3.17  -2.38
iter:   7 21:22:55  -134.495413  -3.49  -2.68
iter:   8 21:24:16  -134.484768c -3.77  -2.79
iter:   9 21:25:38  -134.480432c -4.30  -2.91
iter:  10 21:27:00  -134.480955c -4.52  -2.97
iter:  11 21:28:23  -134.475467c -4.36  -2.99
iter:  12 21:29:45  -134.472930c -4.70  -3.16
iter:  13 21:31:01  -134.473924c -5.19  -3.30
iter:  14 21:32:20  -134.472463c -5.02  -3.39
iter:  15 21:33:39  -134.471731c -5.11  -3.60
iter:  16 21:34:58  -134.471550c -5.57  -3.71
iter:  17 21:36:18  -134.471040c -5.71  -3.76
iter:  18 21:37:36  -134.471072c -6.23  -3.75
iter:  19 21:38:56  -134.470775c -6.30  -3.85
iter:  20 21:40:15  -134.470537c -6.47  -3.95
iter:  21 21:41:34  -134.470606c -6.55  -4.01c
iter:  22 21:42:53  -134.470614c -6.54  -4.10c
iter:  23 21:44:11  -134.470723c -6.76  -4.21c
iter:  24 21:45:30  -134.470848c -7.06  -4.36c
iter:  25 21:46:50  -134.470748c -7.21  -4.40c
iter:  26 21:48:10  -134.470795c -7.10  -4.32c
iter:  27 21:49:28  -134.470793c -7.32  -4.53c
iter:  28 21:50:48  -134.470738c -7.68c -4.67c

Converged after 28 iterations.

Dipole moment: (-164.180882, -0.689060, 0.003221) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.821816
Potential:      +35.093358
External:        +0.000000
XC:             +68.919235
Entropy (-ST):   -2.547365
Local:           -3.387832
--------------------------
Free energy:   -135.744420
Extrapolated:  -134.470738

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45364    1.48478
  0   350     -0.43318    1.40277
  0   351     -0.40328    1.27054
  0   352     -0.37650    1.14254

  1   349     -0.38593    1.18839
  1   350     -0.37679    1.14398
  1   351     -0.36463    1.08399
  1   352     -0.34661    0.99411


Fermi level: -0.34779

No gap

Forces in eV/Ang:
  0 Pd    0.04688   -0.04453    0.17243
  1 Pd   -0.07303   -0.13189    0.08958
  2 Au    0.01151   -0.09584   -0.17434
  3 Au    0.08431   -0.00443   -0.14325
  4 Pd   -0.11621    0.03734   -0.17640
  5 Pd   -0.04070    0.02087   -0.14496
  6 Au    0.17624    0.07306    0.10642
  7 Pd   -0.01928    0.01421    0.03981
  8 Pd   -0.08146   -0.00299   -0.20220
  9 Pd    0.02581    0.08625   -0.07719
 10 Pd    0.08299    0.01319   -0.03680
 11 Pd   -0.01154   -0.08059   -0.01893
 12 Pd   -0.03588   -0.05537    0.00891
 13 Pd    0.00992   -0.02364    0.11507
 14 Pd   -0.06980   -0.05785   -0.01639
 15 Pd    0.07885    0.11083    0.11369
 16 Pd    0.13883   -0.05409   -0.04954
 17 Pd    0.08388   -0.01264    0.10109
 18 Au    0.02258   -0.06156    0.22352
 19 Pd    0.07203   -0.05319    0.12506
 20 Pd    0.05155    0.05058   -0.04688
 21 Pd   -0.08036    0.02794   -0.06510
 22 Pd   -0.17839    0.10918   -0.10750
 23 Au   -0.17375   -0.05629   -0.06610
 24 Pd    0.01141   -0.01148    0.17621
 25 Pd    0.11117    0.09081    0.09016
 26 Pd   -0.00628    0.03021    0.04621
 27 Pd   -0.01146    0.00988    0.04362
 28 Pd   -0.06152    0.11879   -0.15290
 29 Pd   -0.08094    0.06599   -0.18016
 30 Pd   -0.00488    0.03160    0.05201
 31 Au   -0.07882   -0.19339    0.08839
 32 Pd    0.02307    0.01979   -0.03600
 33 Pd   -0.07339   -0.05119   -0.11398
 34 Pd   -0.03358   -0.08668    0.00441
 35 Pd    0.13995   -0.02324   -0.04005
 36 Pd    0.06515    0.07451    0.07756
 37 Au   -0.04815    0.02393   -0.18086
 38 Au   -0.15448    0.15317    0.21969
 39 Pd   -0.09348    0.03359    0.02721
 40 Pd   -0.02079   -0.09484    0.13193
 41 Pd    0.04533   -0.07119   -0.15231
 42 Pd    0.07470   -0.02981    0.19919
 43 Au    0.14120   -0.08017    0.20514
 44 Au   -0.00043    0.05658    0.07635
 45 Pd    0.01380   -0.04191   -0.11049
 46 Pd    0.03904    0.16558   -0.23572

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294759   -0.014332   10.077888    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.052851    2.167829   10.043588    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.634404    4.013834   10.736141    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.817181    1.787275   10.739433    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261673    3.670840   11.591251    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.503000    1.449993   11.604087    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.929973    3.295559   12.448502    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154157    1.090518   12.456130    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729843    2.891177   13.301400    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902444    0.705740   13.298366    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386926    2.559611   14.093623    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587551    0.359737   14.111684    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057403    2.176378   14.910828    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271781    0.018802   14.867137    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792662    1.807208   15.733995    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592265    4.015745   15.729548    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.477929    1.460214   16.522007    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321770    3.667812   16.568967    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.217766    1.109963   17.466029    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.002535    3.292620   17.400252    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921270    0.730748   18.173010    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656880    2.926175   18.171969    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.538424    0.379446   18.962773    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.343440    2.556594   19.004327    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860979    4.405257   10.030643    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691489    6.623958   10.044026    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164246    8.423904   10.840401    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389522    6.246868   10.839267    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861070    8.081485   11.594294    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.031491    5.899264   11.575465    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.568039    7.724198   12.452714    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.758239    5.536877   12.447006    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295914    7.333202   13.259768    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504740    5.118668   13.275968    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953591    6.987417   14.105700    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170257    4.764728   14.100136    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664276    6.627796   14.904159    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.865030    4.398736   14.947194    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.401281    6.239267   15.725061    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.193622    8.440011   15.724722    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.083541    5.849464   16.615508    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.859873    8.048311   16.542684    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.745844    5.487891   17.430494    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.541362    7.691816   17.480869    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.489014    5.127488   18.260738    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.322121    7.321092   18.178858    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.981667    7.014411   18.909487    ( 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 21:52:43  -135.884352  -1.99
iter:   2 21:54:01  -135.655827  -2.25  -2.20
iter:   3 21:55:21  -135.347869  -2.82  -2.30
iter:   4 21:56:39  -134.667988  -3.32  -2.30
iter:   5 21:57:58  -134.603013  -4.03  -2.72
iter:   6 21:59:17  -134.594793c -4.00  -2.96
iter:   7 22:00:35  -134.589801c -4.45  -3.01
iter:   8 22:01:54  -134.585105c -4.40  -3.13
iter:   9 22:03:09  -134.584570c -4.78  -3.31
iter:  10 22:04:30  -134.584967c -5.10  -3.43
iter:  11 22:05:48  -134.589938c -5.14  -3.46
iter:  12 22:06:53  -134.583933c -5.38  -3.34
iter:  13 22:07:52  -134.584335c -5.63  -3.69
iter:  14 22:08:51  -134.584053c -5.90  -3.77
iter:  15 22:09:50  -134.583999c -6.09  -3.90
iter:  16 22:10:49  -134.583712c -6.08  -4.02c
iter:  17 22:11:48  -134.583980c -6.36  -4.16c
iter:  18 22:12:58  -134.583573c -6.68  -4.04c
iter:  19 22:14:19  -134.583618c -7.04  -4.30c
iter:  20 22:15:40  -134.583566c -6.98  -4.35c
iter:  21 22:17:02  -134.583574c -7.14  -4.45c
iter:  22 22:18:25  -134.583544c -7.38  -4.54c
iter:  23 22:19:49  -134.583601c -7.66c -4.66c

Converged after 23 iterations.

Dipole moment: (-163.845815, -0.303662, 0.000421) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -234.868027
Potential:      +35.827996
External:        +0.000000
XC:             +69.078592
Entropy (-ST):   -2.529599
Local:           -3.357361
--------------------------
Free energy:   -135.848400
Extrapolated:  -134.583601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45905    1.48087
  0   350     -0.43886    1.39962
  0   351     -0.40799    1.26252
  0   352     -0.37990    1.12766

  1   349     -0.39203    1.18683
  1   350     -0.38268    1.14133
  1   351     -0.36987    1.07807
  1   352     -0.35295    0.99361


Fermi level: -0.35422

No gap

Forces in eV/Ang:
  0 Pd    0.02898   -0.02399    0.03008
  1 Pd   -0.01112   -0.06263    0.08005
  2 Au   -0.07067   -0.01167   -0.11719
  3 Au   -0.01401    0.06890   -0.10484
  4 Pd    0.02445    0.00415   -0.07738
  5 Pd   -0.04400    0.02902   -0.07502
  6 Au    0.03754   -0.02225   -0.00022
  7 Pd    0.02830    0.08432    0.09616
  8 Pd   -0.01731    0.00652   -0.12519
  9 Pd    0.01586    0.07688   -0.08712
 10 Pd    0.01246    0.04489   -0.04474
 11 Pd   -0.01308   -0.01024   -0.08403
 12 Pd   -0.00417   -0.01216    0.06852
 13 Pd    0.02265   -0.02469    0.15456
 14 Pd    0.00244    0.04377   -0.07144
 15 Pd    0.02505    0.06250    0.02747
 16 Pd    0.10926   -0.04436   -0.03145
 17 Pd    0.03056    0.00070    0.06107
 18 Au   -0.02329   -0.02905    0.11910
 19 Pd    0.01544   -0.02407    0.01855
 20 Pd   -0.03165    0.05381   -0.04365
 21 Pd    0.00601    0.04857   -0.05495
 22 Pd   -0.07798    0.09107   -0.08146
 23 Au   -0.14819   -0.03543   -0.05057
 24 Pd    0.02033   -0.02554    0.09776
 25 Pd    0.05838    0.01707    0.08972
 26 Pd    0.02784    0.05934    0.00193
 27 Pd   -0.04611   -0.03174    0.00529
 28 Pd   -0.00014   -0.02559   -0.04641
 29 Pd    0.01489   -0.00736   -0.08026
 30 Pd   -0.07324   -0.05592    0.12305
 31 Au    0.00502   -0.01602    0.03536
 32 Pd   -0.03005   -0.02528    0.08020
 33 Pd   -0.04590   -0.01121   -0.01089
 34 Pd   -0.02670   -0.07319   -0.05366
 35 Pd   -0.02904    0.04593   -0.00667
 36 Pd    0.03825   -0.03294    0.06929
 37 Au    0.05900    0.00035    0.05138
 38 Au   -0.04199   -0.00933    0.01294
 39 Pd   -0.07019   -0.01341    0.00725
 40 Pd   -0.02153   -0.12518   -0.03216
 41 Pd    0.09897   -0.04089   -0.16813
 42 Pd    0.07425   -0.03220    0.04592
 43 Au    0.04003    0.01591    0.13413
 44 Au    0.01866   -0.01563    0.05866
 45 Pd   -0.00294   -0.01208   -0.00764
 46 Pd    0.03032    0.09854   -0.03863

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303175   -0.021985   10.101773    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.044744    2.148569   10.066584    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.632084    4.006072   10.697678    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.821904    1.789779   10.704421    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258524    3.673768   11.565350    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498042    1.452299   11.581809    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.933258    3.293862   12.449932    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153605    1.102482   12.471927    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.731775    2.884841   13.280126    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906970    0.715415   13.286232    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392017    2.566007   14.084959    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585068    0.354511   14.100692    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052315    2.168814   14.920771    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273967    0.017631   14.885802    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790894    1.807781   15.722077    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599285    4.026088   15.736136    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497711    1.450684   16.509668    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.336408    3.668154   16.584010    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.221890    1.105504   17.507763    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012299    3.286311   17.411540    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922564    0.740260   18.161054    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.649345    2.933610   18.157518    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.511981    0.399244   18.937778    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.307980    2.547859   18.992862    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862636    4.402370   10.056672    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.708426    6.634390   10.068624    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165829    8.433285   10.845873    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383123    6.245353   10.844980    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857363    8.084638   11.574468    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.023350    5.906621   11.546161    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557214    7.721654   12.472447    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.754739    5.535809   12.453161    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294636    7.330652   13.267966    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498815    5.113314   13.270558    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.944813    6.977926   14.099060    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168471    4.771355   14.098470    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671798    6.630645   14.915087    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871641    4.399772   14.955302    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393335    6.244182   15.731771    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182612    8.441071   15.724692    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080909    5.824685   16.625344    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874590    8.037397   16.509704    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.755507    5.480412   17.453713    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.547761    7.691260   17.527059    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.492502    5.126274   18.284197    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.329498    7.316560   18.171642    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.989000    7.044090   18.877709    ( 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 22:21:47  -135.311221  -1.98
iter:   2 22:23:07  -136.171567  -2.39  -2.33
iter:   3 22:24:28  -135.490443  -2.72  -2.22
iter:   4 22:25:48  -134.702452  -3.32  -2.30
iter:   5 22:27:08  -134.665632  -3.89  -2.86
iter:   6 22:28:28  -134.658485c -4.18  -2.99
iter:   7 22:29:43  -134.654546c -4.29  -3.08
iter:   8 22:31:05  -134.653813c -4.61  -3.23
iter:   9 22:32:22  -134.653151c -4.90  -3.33
iter:  10 22:33:34  -134.654286c -4.92  -3.48
iter:  11 22:34:51  -134.652480c -5.27  -3.40
iter:  12 22:36:07  -134.651992c -5.65  -3.66
iter:  13 22:37:24  -134.651736c -5.75  -3.76
iter:  14 22:38:41  -134.651698c -5.92  -3.89
iter:  15 22:39:56  -134.651536c -6.04  -4.01c
iter:  16 22:41:12  -134.651598c -6.43  -4.09c
iter:  17 22:42:28  -134.651466c -6.71  -4.10c
iter:  18 22:43:44  -134.651530c -6.79  -4.12c
iter:  19 22:44:59  -134.651531c -6.81  -4.21c
iter:  20 22:46:15  -134.651572c -6.99  -4.31c
iter:  21 22:47:30  -134.651587c -7.13  -4.41c
iter:  22 22:48:47  -134.651566c -7.18  -4.47c
iter:  23 22:50:05  -134.651654c -7.47c -4.49c

Converged after 23 iterations.

Dipole moment: (-162.416639, 0.316373, -0.001192) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.685211
Potential:      +36.434284
External:        +0.000000
XC:             +69.186943
Entropy (-ST):   -2.507282
Local:           -3.334030
--------------------------
Free energy:   -135.905295
Extrapolated:  -134.651654

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46935    1.47545
  0   350     -0.44866    1.39156
  0   351     -0.41719    1.25080
  0   352     -0.38827    1.11121

  1   349     -0.40384    1.18730
  1   350     -0.39285    1.13378
  1   351     -0.38022    1.07129
  1   352     -0.36100    0.97532


Fermi level: -0.36594

No gap

Forces in eV/Ang:
  0 Pd    0.00063   -0.00555   -0.03031
  1 Pd    0.02415    0.01394   -0.03635
  2 Au   -0.02820    0.04049   -0.01989
  3 Au   -0.03137    0.02601   -0.05066
  4 Pd    0.02354    0.01376    0.01747
  5 Pd   -0.00899    0.01189   -0.00913
  6 Au   -0.01820    0.02646    0.08516
  7 Pd   -0.02966   -0.01743    0.11205
  8 Pd    0.01155    0.05757   -0.05362
  9 Pd    0.00207   -0.00207   -0.03235
 10 Pd   -0.03931    0.03460   -0.00405
 11 Pd    0.00715    0.04796   -0.07918
 12 Pd    0.01984    0.06927    0.07368
 13 Pd   -0.00808    0.00015    0.09695
 14 Pd    0.08084    0.02296   -0.08038
 15 Pd    0.04670   -0.03688   -0.04214
 16 Pd    0.01801    0.01108   -0.06638
 17 Pd   -0.05579   -0.03023    0.00614
 18 Au   -0.05794    0.02486    0.02446
 19 Pd   -0.05942    0.00065   -0.02473
 20 Pd   -0.05567    0.01439   -0.05752
 21 Pd    0.03410    0.03662   -0.03598
 22 Pd   -0.00310    0.02026   -0.02219
 23 Au   -0.03980   -0.00916    0.01893
 24 Pd    0.00356    0.00020   -0.04133
 25 Pd   -0.01253   -0.03564   -0.00441
 26 Pd    0.02857   -0.00321    0.00265
 27 Pd   -0.01198   -0.03757    0.00756
 28 Pd    0.00330   -0.03476    0.01014
 29 Pd    0.04187   -0.03988    0.02947
 30 Pd    0.00900    0.01130    0.10455
 31 Au    0.01369   -0.00607    0.05660
 32 Pd   -0.04369    0.00883    0.02375
 33 Pd   -0.02974   -0.02305   -0.00706
 34 Pd   -0.01399   -0.01888   -0.06575
 35 Pd   -0.02880   -0.02029   -0.02860
 36 Pd    0.00539   -0.07141    0.05485
 37 Au    0.04121   -0.02300    0.02390
 38 Au    0.00356   -0.09652    0.01396
 39 Pd    0.04499   -0.03336   -0.00869
 40 Pd    0.01741   -0.00835   -0.08748
 41 Pd    0.02128    0.00765   -0.07234
 42 Pd    0.03642    0.04536   -0.03004
 43 Au   -0.01837    0.00603    0.04764
 44 Au    0.04092    0.00896    0.00721
 45 Pd   -0.00214   -0.02454    0.05178
 46 Pd    0.01725    0.00911    0.05382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305300   -0.024532   10.105281    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.045029    2.145205   10.067771    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629490    4.008135   10.686098    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820413    1.792255   10.690278    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259126    3.676294   11.560583    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496138    1.453939   11.575154    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.932774    3.297326   12.460756    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149511    1.102354   12.487465    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.733237    2.889619   13.269042    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908309    0.717102   13.280243    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389294    2.570962   14.082705    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585361    0.358163   14.090078    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053057    2.174502   14.930661    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273329    0.017558   14.900012    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799041    1.809407   15.710911    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606577    4.024410   15.733473    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504149    1.449789   16.499104    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.333985    3.664709   16.588362    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.216914    1.107171   17.521039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008364    3.284746   17.412279    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917470    0.743864   18.151803    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.650580    2.939113   18.150110    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.504738    0.406003   18.929329    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.295403    2.544715   18.992367    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863230    4.401968   10.058447    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.711264    6.633438   10.073694    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168988    8.434619   10.847892    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380764    6.241279   10.847546    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856327    8.082802   11.570116    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025167    5.904597   11.541899    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556575    7.723399   12.487812    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.754722    5.533642   12.461264    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290002    7.331547   13.271227    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494094    5.109120   13.267685    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.941145    6.973851   14.090781    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166259    4.769857   14.094604    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.674226    6.624359   14.923601    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.876717    4.397605   14.957919    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.391198    6.235801   15.736524    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.185289    8.438024   15.723791    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082390    5.818642   16.619447    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879558    8.035575   16.494550    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761506    5.483920   17.457034    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.547752    7.690948   17.543729    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.497738    5.127652   18.290677    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.331295    7.312492   18.174951    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.992652    7.052425   18.874501    ( 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 22:51:57  -135.035019  -2.68
iter:   2 22:53:15  -138.878195  -2.50  -2.47
iter:   3 22:54:33  -134.710456  -2.89  -1.96
iter:   4 22:55:51  -134.687731  -3.81  -2.96
iter:   5 22:57:09  -134.680199c -4.65  -3.09
iter:   6 22:58:27  -134.675518c -4.89  -3.22
iter:   7 22:59:44  -134.674375c -5.12  -3.37
iter:   8 23:01:02  -134.673586c -5.06  -3.48
iter:   9 23:02:20  -134.673953c -5.46  -3.64
iter:  10 23:03:36  -134.673112c -5.91  -3.68
iter:  11 23:04:35  -134.673128c -5.72  -3.82
iter:  12 23:05:35  -134.672826c -6.15  -3.94
iter:  13 23:06:34  -134.672930c -6.39  -4.01c
iter:  14 23:07:35  -134.672719c -6.60  -4.12c
iter:  15 23:08:35  -134.672879c -6.63  -4.26c
iter:  16 23:09:35  -134.672636c -6.85  -4.19c
iter:  17 23:10:34  -134.672659c -7.22  -4.52c
iter:  18 23:11:34  -134.672616c -7.45c -4.57c

Converged after 18 iterations.

Dipole moment: (-162.479511, 0.499908, -0.001944) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.653365
Potential:      +36.324034
External:        +0.000000
XC:             +69.238232
Entropy (-ST):   -2.501845
Local:           -3.330595
--------------------------
Free energy:   -135.923539
Extrapolated:  -134.672616

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47258    1.47379
  0   350     -0.45187    1.38964
  0   351     -0.41948    1.24439
  0   352     -0.39094    1.10631

  1   349     -0.40884    1.19373
  1   350     -0.39527    1.12766
  1   351     -0.38297    1.06679
  1   352     -0.36270    0.96553


Fermi level: -0.36960

No gap

Forces in eV/Ang:
  0 Pd   -0.00120   -0.00230    0.02051
  1 Pd    0.01238    0.01957    0.02476
  2 Au   -0.00723    0.01895   -0.00358
  3 Au   -0.02117    0.00944   -0.01342
  4 Pd    0.02047   -0.01792    0.01062
  5 Pd    0.00668    0.00239   -0.02586
  6 Au   -0.02913   -0.02474   -0.00933
  7 Pd   -0.00711   -0.00129    0.03764
  8 Pd    0.00042    0.03115   -0.05943
  9 Pd   -0.01247    0.00203   -0.02020
 10 Pd   -0.00852    0.00559   -0.01381
 11 Pd    0.01213    0.01154   -0.05795
 12 Pd    0.01930    0.01717    0.06810
 13 Pd    0.01366   -0.01830    0.08528
 14 Pd    0.04851    0.01211   -0.03518
 15 Pd    0.01047   -0.03685   -0.01462
 16 Pd   -0.02140    0.00262   -0.00631
 17 Pd   -0.04264   -0.01869    0.01777
 18 Au   -0.03406   -0.01044    0.00601
 19 Pd   -0.01748    0.01242   -0.02543
 20 Pd   -0.02295    0.00963   -0.07542
 21 Pd   -0.00007    0.02319   -0.05622
 22 Pd   -0.00762    0.01573   -0.03888
 23 Au   -0.02070    0.00051    0.03039
 24 Pd   -0.00745    0.00245   -0.01820
 25 Pd   -0.02021   -0.01810    0.02264
 26 Pd   -0.00651   -0.01232    0.01664
 27 Pd    0.00116    0.00073    0.01923
 28 Pd    0.02364   -0.02390    0.00182
 29 Pd    0.02219   -0.02130    0.02830
 30 Pd    0.00678   -0.00188    0.03231
 31 Au    0.02411    0.02735   -0.00477
 32 Pd   -0.03906   -0.00253    0.01926
 33 Pd   -0.00742    0.01157   -0.00512
 34 Pd   -0.00004   -0.00319   -0.04451
 35 Pd   -0.03527   -0.00199   -0.00153
 36 Pd    0.00524   -0.03506    0.03392
 37 Au    0.03303   -0.00996    0.05709
 38 Au    0.02778   -0.03653    0.00549
 39 Pd    0.01573   -0.01542    0.00262
 40 Pd    0.02747    0.02371   -0.04902
 41 Pd   -0.00232    0.02246   -0.01461
 42 Pd    0.00719    0.02199   -0.03309
 43 Au   -0.00932    0.01480    0.02757
 44 Au    0.02903   -0.00055    0.00658
 45 Pd    0.00619   -0.00776    0.02398
 46 Pd    0.00882   -0.00417    0.00300

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307188   -0.026796   10.108398    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.045283    2.142217   10.068827    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.627185    4.009968   10.675809    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.819088    1.794454   10.677710    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259661    3.678539   11.556346    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494445    1.455396   11.569241    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.932343    3.300405   12.470375    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145874    1.102240   12.501271    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.734537    2.893865   13.259193    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909498    0.718600   13.274921    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386874    2.575365   14.080703    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585622    0.361408   14.080647    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.053716    2.179556   14.939450    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272763    0.017492   14.912640    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.806281    1.810853   15.700989    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613057    4.022919   15.731106    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509870    1.448993   16.489716    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331832    3.661647   16.592229    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.212493    1.108654   17.532836    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004868    3.283355   17.412935    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912944    0.747067   18.143583    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.651678    2.944003   18.143527    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.498301    0.412010   18.921822    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.284228    2.541922   18.991928    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863758    4.401611   10.060024    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.713787    6.632593   10.078200    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171796    8.435805   10.849687    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378667    6.237659   10.849825    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.855405    8.081170   11.566249    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.026782    5.902799   11.538112    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556007    7.724949   12.501466    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.754708    5.531717   12.468464    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.285884    7.332341   13.274125    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489899    5.105393   13.265133    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.937886    6.970230   14.083425    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164293    4.768526   14.091169    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676384    6.618773   14.931165    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.881227    4.395679   14.960244    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.389300    6.228352   15.740747    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187668    8.435317   15.722990    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.083707    5.813273   16.614206    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883974    8.033955   16.481084    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766838    5.487036   17.459986    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.547744    7.690670   17.558542    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.502390    5.128875   18.296434    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.332893    7.308876   18.177892    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.995896    7.059831   18.871651    ( 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 23:13:01  -134.789698  -2.79
iter:   2 23:14:01  -134.844791  -3.25  -2.73
iter:   3 23:15:00  -134.918084c -3.54  -2.65
iter:   4 23:16:00  -134.687685c -4.02  -2.54
iter:   5 23:17:05  -134.682505c -4.85  -3.21
iter:   6 23:18:28  -134.681073c -5.06  -3.35
iter:   7 23:19:51  -134.680359c -5.10  -3.47
iter:   8 23:21:14  -134.680077c -5.33  -3.65
iter:   9 23:22:37  -134.679923c -5.79  -3.80
iter:  10 23:24:00  -134.680344c -5.98  -3.79
iter:  11 23:25:23  -134.679604c -6.08  -3.81
iter:  12 23:26:46  -134.679656c -6.18  -4.00c
iter:  13 23:28:09  -134.679579c -6.54  -4.14c
iter:  14 23:29:32  -134.679543c -6.66  -4.26c
iter:  15 23:30:54  -134.679455c -6.72  -4.42c
iter:  16 23:32:17  -134.679549c -7.06  -4.52c
iter:  17 23:33:40  -134.679431c -7.45c -4.39c

Converged after 17 iterations.

Dipole moment: (-162.498277, 0.668340, -0.002277) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -236.055240
Potential:      +36.650320
External:        +0.000000
XC:             +69.300116
Entropy (-ST):   -2.496430
Local:           -3.326412
--------------------------
Free energy:   -135.927646
Extrapolated:  -134.679431

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47518    1.47148
  0   350     -0.45450    1.38726
  0   351     -0.42126    1.23773
  0   352     -0.39331    1.10228

  1   349     -0.41336    1.20014
  1   350     -0.39716    1.12126
  1   351     -0.38529    1.06243
  1   352     -0.36419    0.95706


Fermi level: -0.37278

No gap

Forces in eV/Ang:
  0 Pd   -0.00113   -0.00149    0.05873
  1 Pd    0.00712    0.02969    0.07027
  2 Au    0.01261    0.00028    0.01214
  3 Au   -0.01183   -0.00947    0.01909
  4 Pd    0.01691   -0.04340    0.01788
  5 Pd    0.01873   -0.00442   -0.02348
  6 Au   -0.03915   -0.06685   -0.08722
  7 Pd    0.01396    0.01161   -0.03030
  8 Pd   -0.00812    0.00504   -0.04922
  9 Pd   -0.02266    0.00119   -0.00028
 10 Pd    0.01369   -0.02347   -0.01752
 11 Pd    0.01662   -0.01211   -0.03060
 12 Pd    0.01339   -0.02916    0.05213
 13 Pd    0.03034   -0.03196    0.05929
 14 Pd    0.02111   -0.00328    0.00129
 15 Pd   -0.02031   -0.04029   -0.00558
 16 Pd   -0.06090   -0.00189    0.04432
 17 Pd   -0.03324   -0.00671    0.01351
 18 Au   -0.01663   -0.03808   -0.01341
 19 Pd    0.01302    0.02637   -0.02748
 20 Pd    0.00654   -0.00405   -0.07882
 21 Pd   -0.02749    0.00626   -0.06548
 22 Pd   -0.00814    0.00190   -0.04648
 23 Au    0.00650    0.01186    0.04434
 24 Pd   -0.01865    0.00564   -0.00349
 25 Pd   -0.03214   -0.00579    0.03893
 26 Pd   -0.03533   -0.02401    0.02466
 27 Pd    0.01650    0.03448    0.02793
 28 Pd    0.03804   -0.01205    0.00033
 29 Pd    0.00552   -0.00712    0.03446
 30 Pd    0.00847   -0.01423   -0.03986
 31 Au    0.03142    0.05444   -0.05943
 32 Pd   -0.02784   -0.01459    0.01473
 33 Pd    0.01824    0.04152    0.00149
 34 Pd    0.01158    0.01827   -0.02251
 35 Pd   -0.04402    0.01202    0.02111
 36 Pd    0.00477    0.00047    0.00689
 37 Au    0.02505    0.00228    0.07711
 38 Au    0.05306    0.01248   -0.00904
 39 Pd   -0.00433   -0.00141    0.00277
 40 Pd    0.03128    0.06142   -0.02082
 41 Pd   -0.02719    0.03696    0.04427
 42 Pd   -0.02434    0.00841   -0.04229
 43 Au   -0.00494    0.02217    0.00285
 44 Au    0.01993   -0.00661    0.00611
 45 Pd    0.01435    0.00894    0.00171
 46 Pd   -0.00247   -0.01906   -0.03372

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307432   -0.027430   10.114035    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.046194    2.144453   10.074625    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.627497    4.010590   10.675132    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.817631    1.794418   10.676883    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261026    3.675303   11.557294    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495546    1.455559   11.565728    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.929672    3.295797   12.466124    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146017    1.102746   12.502438    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.733422    2.896309   13.251280    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907664    0.719323   13.273235    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387497    2.574424   14.078714    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587312    0.361244   14.075108    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055354    2.178788   14.946702    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275356    0.014350   14.922205    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.810332    1.810822   15.698384    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613375    4.018864   15.730123    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505910    1.448806   16.491271    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327485    3.659903   16.594418    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.209162    1.105477   17.533945    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004603    3.285397   17.410557    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912108    0.747533   18.134117    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.649674    2.945984   18.135874    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.496156    0.413631   18.916118    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.282319    2.542298   18.996172    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862252    4.402057   10.059608    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.711216    6.631552   10.082174    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169440    8.433670   10.852387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379738    6.239664   10.852966    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858516    8.079899   11.565486    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.028082    5.901299   11.540995    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.557140    7.724301   12.501576    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.757404    5.534815   12.465615    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282066    7.331488   13.275894    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489982    5.108050   13.264085    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.938281    6.970591   14.079249    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160527    4.768689   14.091817    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677506    6.617036   14.934221    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884432    4.395319   14.966462    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393010    6.227563   15.742251    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188047    8.434348   15.723200    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087005    5.818047   16.610395    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882453    8.037095   16.481711    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766397    5.489139   17.456591    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.547867    7.692216   17.561712    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.505556    5.129075   18.297653    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.334171    7.308557   18.178888    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.996516    7.059531   18.868635    ( 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 23:35:37  -134.718175  -3.27
iter:   2 23:36:58  -135.115962  -3.53  -2.97
iter:   3 23:38:15  -134.688961  -3.87  -2.42
iter:   4 23:39:28  -134.687621  -4.75  -3.40
iter:   5 23:40:47  -134.686603c -5.30  -3.50
iter:   6 23:42:06  -134.686348c -5.51  -3.64
iter:   7 23:43:24  -134.686415c -5.62  -3.74
iter:   8 23:44:42  -134.686410c -5.86  -3.89
iter:   9 23:46:00  -134.686803c -6.14  -3.97
iter:  10 23:47:18  -134.686347c -6.48  -3.95
iter:  11 23:48:37  -134.686280c -6.38  -4.12c
iter:  12 23:49:56  -134.686261c -6.81  -4.28c
iter:  13 23:51:15  -134.686258c -7.12  -4.39c
iter:  14 23:52:33  -134.686224c -7.18  -4.49c
iter:  15 23:53:50  -134.686314c -7.20  -4.62c
iter:  16 23:55:08  -134.686253c -7.51c -4.55c

Converged after 16 iterations.

Dipole moment: (-162.281120, 0.910462, -0.002233) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.299228
Potential:      +36.029241
External:        +0.000000
XC:             +69.172812
Entropy (-ST):   -2.496301
Local:           -3.340927
--------------------------
Free energy:   -135.934404
Extrapolated:  -134.686253

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47513    1.47164
  0   350     -0.45484    1.38909
  0   351     -0.42060    1.23508
  0   352     -0.39334    1.10289

  1   349     -0.41410    1.20414
  1   350     -0.39706    1.12122
  1   351     -0.38458    1.05939
  1   352     -0.36352    0.95416


Fermi level: -0.37269

No gap

Forces in eV/Ang:
  0 Pd   -0.00084    0.00115    0.03440
  1 Pd   -0.00270    0.00627    0.02518
  2 Au    0.01933   -0.00102    0.00524
  3 Au   -0.00001   -0.02463    0.01395
  4 Pd   -0.00846   -0.01570    0.01229
  5 Pd    0.00947   -0.00448   -0.01745
  6 Au   -0.00643   -0.00788    0.00086
  7 Pd    0.00351   -0.00927    0.01210
  8 Pd   -0.00756   -0.00102   -0.01822
  9 Pd   -0.01154   -0.00834    0.01219
 10 Pd    0.00467   -0.03565   -0.00247
 11 Pd    0.01912   -0.00776   -0.00311
 12 Pd    0.00472   -0.01824    0.01024
 13 Pd    0.00456   -0.01175    0.01076
 14 Pd    0.00310   -0.01166   -0.03199
 15 Pd    0.00160   -0.00685   -0.02499
 16 Pd   -0.03041   -0.00386    0.02213
 17 Pd   -0.00574    0.00079    0.00972
 18 Au   -0.00739   -0.00997    0.00008
 19 Pd   -0.01009    0.01169   -0.00558
 20 Pd   -0.00143   -0.00021   -0.04134
 21 Pd   -0.01246    0.00507   -0.02482
 22 Pd   -0.01122    0.00973   -0.01781
 23 Au    0.00496    0.00644    0.03864
 24 Pd   -0.01384    0.00547   -0.00599
 25 Pd   -0.01261    0.00288    0.00493
 26 Pd   -0.01177   -0.01102    0.01872
 27 Pd    0.01025    0.00860    0.01205
 28 Pd    0.00902    0.01442   -0.00766
 29 Pd    0.00118   -0.00837    0.03036
 30 Pd    0.01095    0.00398   -0.00462
 31 Au   -0.00323    0.00543   -0.00860
 32 Pd   -0.00530    0.00149    0.02151
 33 Pd    0.01179    0.01980    0.01497
 34 Pd    0.01528    0.01805   -0.00478
 35 Pd    0.00274   -0.01199    0.01962
 36 Pd    0.00564    0.01879   -0.00540
 37 Au   -0.00236    0.00175   -0.02286
 38 Au    0.02275    0.00211    0.00028
 39 Pd    0.00083    0.00171   -0.01785
 40 Pd    0.00534    0.03588   -0.02029
 41 Pd   -0.00514    0.01790   -0.00360
 42 Pd   -0.00114    0.01398   -0.01668
 43 Au   -0.00466   -0.00514   -0.00065
 44 Au    0.00092    0.00124    0.00276
 45 Pd    0.01117    0.01007    0.00559
 46 Pd   -0.00553   -0.01042   -0.01806

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.709    40.709   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    160.567   160.567   1.3% ||
Hamiltonian:                                27.070     0.120   0.0% |
 Atomic:                                     7.480     6.464   0.1% |
  XC Correction:                             1.016     1.016   0.0% |
 Calculate atomic Hamiltonians:             14.019    14.019   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 5.381     5.381   0.0% |
LCAO initialization:                        90.794     0.373   0.0% |
 LCAO eigensolver:                           6.095     0.001   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.395     0.395   0.0% |
  Potential matrix:                          5.581     5.581   0.0% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              83.023    83.023   0.7% |
 Set positions (LCAO WFS):                   1.303     0.284   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.709     0.709   0.0% |
  ST tci:                                    0.248     0.248   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.705     0.705   0.0% |
Redistribute:                                0.054     0.054   0.0% |
SCF-cycle:                               12345.098   961.658   7.6% |--|
 Davidson:                                9787.090  1768.130  13.9% |-----|
  Apply H:                                1016.508   998.259   7.8% |--|
   HMM T:                                   18.248    18.248   0.1% |
  Subspace diag:                          1657.327     0.044   0.0% |
   calc_h_matrix:                         1239.891   235.733   1.9% ||
    Apply H:                              1004.157   985.815   7.7% |--|
     HMM T:                                 18.342    18.342   0.1% |
   diagonalize:                             51.891    51.891   0.4% |
   rotate_psi:                             365.500   365.500   2.9% ||
  calc. matrices:                         3589.286  1575.192  12.4% |----|
   Apply H:                               2014.094  1977.965  15.5% |-----|
    HMM T:                                  36.128    36.128   0.3% |
  diagonalize:                            1012.985  1012.985   8.0% |--|
  rotate_psi:                              742.854   742.854   5.8% |-|
 Density:                                 1020.220     0.010   0.0% |
  Atomic density matrices:                   2.853     2.853   0.0% |
  Mix:                                     370.029   370.029   2.9% ||
  Multipole moments:                         0.172     0.172   0.0% |
  Pseudo density:                          647.155   647.146   5.1% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              542.711     2.517   0.0% |
  Atomic:                                  122.788   100.941   0.8% |
   XC Correction:                           21.848    21.848   0.2% |
  Calculate atomic Hamiltonians:           297.094   297.094   2.3% ||
  Communicate:                               0.336     0.336   0.0% |
  Poisson:                                   1.474     1.474   0.0% |
  XC 3D grid:                              118.501   118.501   0.9% |
 Orthonormalize:                            33.421     0.004   0.0% |
  calc_s_matrix:                             5.255     5.255   0.0% |
  inverse-cholesky:                          0.848     0.848   0.0% |
  projections:                              18.988    18.988   0.1% |
  rotate_psi_s:                              8.326     8.326   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.734    56.734   0.4% |
-------------------------------------------------------------------
Total:                                             12721.733 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 23:55:32 2023
