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

User:   lacmarco@node499.cluster
Date:   Wed Mar 22 17:08:52 2023
Arch:   x86_64
Pid:    20980
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: 224.23 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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                                        Pd        
                   Au             Au              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                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 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 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 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 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     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 17:12:34  -174.615958
iter:   2 17:13:54  -163.761867  -1.28  -1.20
iter:   3 17:15:15  -163.899980  -1.59  -1.26
iter:   4 17:16:37  -176.401985  -1.08  -1.27
iter:   5 17:18:02  -153.411343  -0.72  -1.27
iter:   6 17:19:44  -144.716972  -1.47  -1.62
iter:   7 17:21:28  -137.251805  -1.75  -1.77
iter:   8 17:22:57  -135.944495  -2.28  -1.83
iter:   9 17:24:36  -136.391084  -2.16  -1.91
iter:  10 17:26:12  -135.038083  -2.54  -1.99
iter:  11 17:27:39  -134.773903  -2.79  -2.11
iter:  12 17:29:04  -134.616227  -2.97  -2.17
iter:  13 17:30:30  -134.513367c -3.32  -2.22
iter:  14 17:31:53  -134.416213c -3.01  -2.27
iter:  15 17:33:18  -134.495729c -3.31  -2.37
iter:  16 17:34:43  -134.517988c -3.60  -2.42
iter:  17 17:36:06  -134.362879c -3.65  -2.41
iter:  18 17:37:29  -134.355874c -3.74  -2.64
iter:  19 17:38:52  -134.348759c -4.13  -2.76
iter:  20 17:40:18  -134.344672c -4.23  -2.83
iter:  21 17:41:44  -134.342906c -4.51  -2.90
iter:  22 17:43:16  -134.396182c -4.36  -2.97
iter:  23 17:44:47  -134.337134c -4.30  -2.77
iter:  24 17:46:24  -134.335470c -4.92  -3.07
iter:  25 17:48:08  -134.333664c -4.96  -3.12
iter:  26 17:49:36  -134.334215c -4.92  -3.20
iter:  27 17:51:02  -134.333119c -5.41  -3.35
iter:  28 17:52:31  -134.335765c -5.11  -3.39
iter:  29 17:53:57  -134.333450c -5.47  -3.32
iter:  30 17:55:36  -134.332175c -5.56  -3.53
iter:  31 17:57:25  -134.332093c -6.28  -3.96
iter:  32 17:59:20  -134.332173c -6.29  -4.06c
iter:  33 18:01:15  -134.332197c -6.48  -4.15c
iter:  34 18:02:55  -134.332200c -6.68  -4.29c
iter:  35 18:04:20  -134.332390c -6.99  -4.54c
iter:  36 18:05:45  -134.332212c -7.58c -4.34c

Converged after 36 iterations.

Dipole moment: (-155.968893, 1.861508, 0.093790) |e|*Ang

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

Kinetic:       -225.471072
Potential:      +27.809937
External:        +0.000000
XC:             +67.964058
Entropy (-ST):   -2.522259
Local:           -3.374006
--------------------------
Free energy:   -135.593341
Extrapolated:  -134.332212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45481    1.48803
  0   350     -0.43717    1.41799
  0   351     -0.40128    1.25974
  0   352     -0.39212    1.21654

  1   349     -0.38335    1.17438
  1   350     -0.37717    1.14426
  1   351     -0.35993    1.05902
  1   352     -0.34721    0.99544


Fermi level: -0.34812

No gap

Forces in eV/Ang:
  0 Pd    0.16387    0.08481    0.27974
  1 Pd   -0.06324   -0.04829    0.45695
  2 Au    0.27768   -0.18520   -0.38709
  3 Au   -0.02001   -0.21842   -0.36119
  4 Pd    0.15833    0.04926   -0.30680
  5 Pd    0.05477    0.03462   -0.34761
  6 Pd   -0.19354    0.13668    0.05719
  7 Pd    0.13616    0.09554   -0.15126
  8 Pd   -0.11791   -0.03427    0.29431
  9 Pd   -0.02989   -0.11216    0.17949
 10 Au    0.07689    0.08361   -0.18606
 11 Pd   -0.22888   -0.05439   -0.08449
 12 Pd    0.18446   -0.02596   -0.02654
 13 Pd    0.23014   -0.16768   -0.01449
 14 Pd   -0.26394    0.19411   -0.16275
 15 Pd   -0.25898    0.20290   -0.13337
 16 Au    0.15135    0.04040    0.33237
 17 Pd    0.27357   -0.01055    0.27839
 18 Pd    0.14185    0.16839    0.22339
 19 Pd    0.11506   -0.22389    0.00259
 20 Pd   -0.05104    0.15968   -0.02112
 21 Pd   -0.13410    0.01974   -0.02805
 22 Pd   -0.08691    0.07713   -0.20894
 23 Pd   -0.16341   -0.11825   -0.40486
 24 Pd   -0.15244    0.02778    0.33094
 25 Au   -0.13003    0.06594   -0.27420
 26 Pd   -0.08149   -0.06467    0.14517
 27 Pd    0.32958   -0.00804    0.03744
 28 Pd   -0.24575   -0.00130   -0.21100
 29 Pd   -0.09398    0.01351   -0.17498
 30 Au    0.03509    0.19164    0.13762
 31 Pd   -0.40262   -0.04309    0.25390
 32 Pd    0.19557   -0.05989    0.06694
 33 Pd    0.14438    0.03236    0.21600
 34 Pd   -0.00383    0.03352   -0.28981
 35 Pd    0.07145    0.08253   -0.07326
 36 Pd    0.06866   -0.16795   -0.07308
 37 Pd    0.08505   -0.10688   -0.17338
 38 Pd   -0.13631    0.04314   -0.26496
 39 Pd   -0.19432    0.29790   -0.30901
 40 Au   -0.03365   -0.49622    0.31415
 41 Au    0.07369   -0.07094    0.11857
 42 Pd    0.02700   -0.17406    0.24564
 43 Pd    0.08943   -0.06271    0.28947
 44 Au   -0.02693   -0.04846    0.28020
 45 Au   -0.09490    0.11887    0.38198
 46 Pd    0.12950    0.24444   -0.25753

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297273    0.008481   10.027974    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069748    2.193816   10.045695    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615875    4.012329   10.780678    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.790919    1.810362   10.783268    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296719    3.669334   11.608093    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491177    1.469226   11.604012    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954311    3.311635   12.463878    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.192095    1.108877   12.443034    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678723    2.928100   13.306978    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892338    0.721666   13.295495    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.390982    2.573447   14.078328    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565219    0.361002   14.088484    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094518    2.196049   14.913665    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303900   -0.016768   14.914871    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766526    1.851615   15.719432    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562209    4.051140   15.722369    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500834    1.469803   16.588330    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308243    3.663353   16.582932    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192664    1.116162   17.396819    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985171    3.275578   17.374739    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890223    0.748850   18.191754    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677104    2.933500   18.191061    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579416    0.374154   18.992359    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366952    2.553261   18.972767    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856014    4.400068   10.033094    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.653442    6.602529    9.972580    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170329    8.421673   10.833904    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.416251    6.228690   10.823131    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846684    8.061569   11.617673    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066674    5.864405   11.621276    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.567547    7.714421   12.471922    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728589    5.492303   12.483549    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300443    7.322828   13.284241    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500138    5.133407   13.299146    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973282    6.965728   14.067952    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185624    4.771984   14.089607    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673310    6.579141   14.909012    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879763    4.386602   14.898981    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369662    6.233808   15.709210    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159047    8.457929   15.704805    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.072707    5.813431   16.586508    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.878627    8.054605   16.566950    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771551    5.479206   17.399044    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572981    7.688987   17.403427    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.483007    5.125325   18.221886    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.271395    7.340704   18.232064    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.986615    6.986819   18.987500    ( 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 18:07:55  -137.552558  -1.53
iter:   2 18:09:38  -136.487005  -2.04  -2.02
iter:   3 18:11:20  -139.141451  -2.22  -2.11
iter:   4 18:13:02  -134.881439  -2.79  -1.93
iter:   5 18:14:39  -134.700832  -3.30  -2.48
iter:   6 18:16:05  -134.649149c -3.49  -2.63
iter:   7 18:17:42  -134.619543c -3.63  -2.73
iter:   8 18:19:25  -134.614407c -3.79  -2.88
iter:   9 18:21:03  -134.608601c -4.46  -3.00
iter:  10 18:22:28  -134.607255c -4.54  -3.11
iter:  11 18:23:53  -134.608029c -4.70  -3.22
iter:  12 18:25:18  -134.606785c -4.91  -3.25
iter:  13 18:26:43  -134.606532c -5.28  -3.43
iter:  14 18:28:07  -134.605902c -5.25  -3.55
iter:  15 18:29:38  -134.605786c -5.43  -3.65
iter:  16 18:31:05  -134.605213c -5.71  -3.71
iter:  17 18:32:29  -134.605279c -6.04  -3.78
iter:  18 18:33:56  -134.604769c -6.09  -3.79
iter:  19 18:35:25  -134.604664c -6.28  -3.86
iter:  20 18:36:51  -134.604594c -6.68  -3.99
iter:  21 18:38:20  -134.604620c -6.42  -4.03c
iter:  22 18:39:44  -134.604787c -6.58  -4.12c
iter:  23 18:41:10  -134.604745c -6.99  -4.28c
iter:  24 18:42:35  -134.604815c -7.01  -4.31c
iter:  25 18:44:01  -134.604833c -6.92  -4.54c
iter:  26 18:45:53  -134.604756c -7.55c -4.66c

Converged after 26 iterations.

Dipole moment: (-153.401942, 2.455551, 0.090355) |e|*Ang

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

Kinetic:       -235.848890
Potential:      +36.863353
External:        +0.000000
XC:             +69.025047
Entropy (-ST):   -2.518179
Local:           -3.385176
--------------------------
Free energy:   -135.863845
Extrapolated:  -134.604756

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46360    1.47647
  0   350     -0.44481    1.40065
  0   351     -0.41081    1.24910
  0   352     -0.39976    1.19657

  1   349     -0.39479    1.17258
  1   350     -0.38807    1.13980
  1   351     -0.36837    1.04220
  1   352     -0.35868    0.99377


Fermi level: -0.35992

No gap

Forces in eV/Ang:
  0 Pd    0.09055   -0.02146    0.13731
  1 Pd   -0.01403   -0.01573    0.20118
  2 Au    0.04329    0.02520   -0.10430
  3 Au    0.01906   -0.03422   -0.10445
  4 Pd    0.02296    0.06946   -0.19553
  5 Pd   -0.03656    0.03463   -0.17905
  6 Pd   -0.01265   -0.02159    0.04782
  7 Pd    0.04168    0.04901    0.08910
  8 Pd   -0.00697   -0.04206   -0.15854
  9 Pd    0.01242    0.03552   -0.09058
 10 Au    0.03423   -0.07201    0.03141
 11 Pd   -0.01169    0.03883    0.06183
 12 Pd   -0.07995    0.07307   -0.04766
 13 Pd   -0.03975    0.07507    0.05390
 14 Pd    0.06253   -0.02811    0.02366
 15 Pd    0.02330   -0.00543    0.07594
 16 Au    0.03120    0.01470   -0.27640
 17 Pd    0.02219   -0.00773    0.03660
 18 Pd    0.10774    0.01888    0.13800
 19 Pd    0.10725   -0.13243    0.05841
 20 Pd   -0.03123    0.05139   -0.05986
 21 Pd   -0.09795    0.02280   -0.03271
 22 Pd   -0.08757    0.05431   -0.01815
 23 Pd   -0.08854   -0.03693   -0.07669
 24 Pd   -0.03722    0.00182    0.24987
 25 Au    0.00021   -0.00640    0.04769
 26 Pd   -0.02201   -0.05041    0.06816
 27 Pd    0.02490   -0.00762    0.04019
 28 Pd   -0.04676   -0.02221   -0.18886
 29 Pd   -0.06954    0.01771   -0.17925
 30 Au   -0.06963   -0.03994   -0.04613
 31 Pd    0.03109    0.00229   -0.06607
 32 Pd    0.05544   -0.03650   -0.02406
 33 Pd   -0.00141   -0.00653   -0.14664
 34 Pd   -0.02959   -0.01609    0.09896
 35 Pd    0.06151    0.02010    0.02788
 36 Pd   -0.06961    0.02896    0.03647
 37 Pd   -0.09080    0.06943    0.02189
 38 Pd    0.06301   -0.01099    0.12995
 39 Pd    0.03013   -0.09400    0.08660
 40 Au   -0.04538   -0.01067    0.10933
 41 Au   -0.05928   -0.08329   -0.19813
 42 Pd    0.01213   -0.07726    0.14589
 43 Pd    0.06886   -0.06162    0.15649
 44 Au    0.01993   -0.00928    0.09310
 45 Au    0.00418    0.06612    0.07522
 46 Pd    0.06079    0.17975   -0.11000

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311112    0.007951   10.049653    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066761    2.190972   10.078507    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.626924    4.011048   10.760327    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792619    1.801653   10.763476    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.302825    3.678249   11.579257    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488278    1.473894   11.576124    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948584    3.312244   12.470533    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.199816    1.116519   12.449702    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675316    2.922603   13.295673    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893072    0.723171   13.289289    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.396546    2.567198   14.077726    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.558813    0.364164   14.093566    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089618    2.203698   14.907709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304543   -0.012045   14.920617    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767696    1.852767   15.718476    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559074    4.055040   15.727953    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507712    1.472356   16.564602    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316824    3.662249   16.593244    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207949    1.122032   17.417322    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999805    3.255690   17.381372    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885572    0.758187   18.184545    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663095    2.936506   18.186755    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567624    0.381984   18.985669    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353349    2.546474   18.955129    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.848434    4.400890   10.068585    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.650574    6.603275    9.971852    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166039    8.414559   10.844805    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.426383    6.227653   10.828488    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.835954    8.059039   11.591718    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056755    5.866700   11.597203    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560487    7.714186   12.469789    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.723136    5.491603   12.481757    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.311034    7.317387   13.283021    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503189    5.133392   13.287440    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969866    6.964662   14.072649    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194137    4.776082   14.091116    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667001    6.578666   14.911494    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871431    4.392042   14.897591    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373725    6.233530   15.717948    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158118    8.453971   15.707683    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.066849    5.801195   16.605803    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.873592    8.043650   16.547280    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773517    5.466638   17.420931    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582722    7.680655   17.427483    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.484651    5.123202   18.238599    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.269756    7.350791   18.249027    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.996339    7.012492   18.969389    ( 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 18:48:30  -136.200596  -2.06
iter:   2 18:49:59  -142.329865  -1.96  -2.17
iter:   3 18:51:24  -135.610318  -2.36  -1.85
iter:   4 18:52:46  -134.741017  -3.08  -2.33
iter:   5 18:54:08  -134.710734  -3.64  -2.88
iter:   6 18:55:33  -134.698718c -4.16  -2.92
iter:   7 18:57:05  -134.693215c -4.55  -3.09
iter:   8 18:58:32  -134.690665c -4.49  -3.16
iter:   9 19:00:07  -134.689354c -4.85  -3.31
iter:  10 19:01:46  -134.689815c -5.30  -3.41
iter:  11 19:03:12  -134.688180c -5.42  -3.45
iter:  12 19:04:37  -134.688076c -5.21  -3.58
iter:  13 19:06:01  -134.688208c -5.81  -3.73
iter:  14 19:07:27  -134.687968c -6.09  -3.83
iter:  15 19:09:13  -134.687773c -5.81  -3.88
iter:  16 19:10:39  -134.688201c -6.19  -4.10c
iter:  17 19:12:03  -134.687666c -6.53  -3.97
iter:  18 19:13:29  -134.687665c -6.93  -4.20c
iter:  19 19:14:53  -134.687627c -6.90  -4.29c
iter:  20 19:16:18  -134.687513c -6.88  -4.38c
iter:  21 19:17:50  -134.687548c -7.36  -4.47c
iter:  22 19:19:15  -134.687586c -7.49c -4.63c

Converged after 22 iterations.

Dipole moment: (-153.619934, 2.288016, 0.088023) |e|*Ang

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

Kinetic:       -237.059680
Potential:      +37.754377
External:        +0.000000
XC:             +69.230919
Entropy (-ST):   -2.503324
Local:           -3.361539
--------------------------
Free energy:   -135.939248
Extrapolated:  -134.687586

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46947    1.47412
  0   350     -0.44848    1.38882
  0   351     -0.41522    1.23935
  0   352     -0.40598    1.19535

  1   349     -0.40009    1.16685
  1   350     -0.39348    1.13457
  1   351     -0.37258    1.03087
  1   352     -0.36306    0.98328


Fermi level: -0.36640

No gap

Forces in eV/Ang:
  0 Pd    0.04911   -0.04309    0.06605
  1 Pd    0.02251   -0.01898    0.05013
  2 Au   -0.01985    0.04415   -0.06471
  3 Au    0.01731    0.01649   -0.05571
  4 Pd   -0.03328    0.02356   -0.04242
  5 Pd    0.00007    0.00353   -0.05067
  6 Pd    0.03414   -0.00665    0.07674
  7 Pd   -0.06512   -0.03037    0.14571
  8 Pd    0.03464    0.01392   -0.13244
  9 Pd    0.02386    0.02313   -0.05484
 10 Au   -0.02187    0.05904   -0.10156
 11 Pd    0.02006    0.01092   -0.09415
 12 Pd   -0.02124    0.01325    0.03804
 13 Pd   -0.01125   -0.01748    0.02785
 14 Pd    0.04479   -0.02891   -0.03623
 15 Pd    0.05064   -0.00100   -0.00131
 16 Au   -0.01580   -0.06887   -0.09296
 17 Pd   -0.01509   -0.01445   -0.00976
 18 Pd   -0.00616   -0.01204    0.04651
 19 Pd    0.01401    0.00201    0.00517
 20 Pd    0.03168   -0.02648   -0.03847
 21 Pd    0.02266   -0.02230   -0.02160
 22 Pd   -0.04720    0.06647   -0.11988
 23 Pd   -0.08968   -0.03906   -0.02920
 24 Pd    0.00706   -0.02181    0.11525
 25 Au    0.03736   -0.01863    0.06007
 26 Pd    0.00690   -0.00586    0.01533
 27 Pd   -0.07534    0.00682   -0.01154
 28 Pd    0.00739   -0.02913   -0.06587
 29 Pd    0.00080    0.01040   -0.05683
 30 Au   -0.05600    0.00403    0.03011
 31 Pd    0.05933    0.03179   -0.01801
 32 Pd   -0.04780   -0.00096    0.03019
 33 Pd   -0.00850   -0.03963   -0.05751
 34 Pd   -0.02264   -0.01551   -0.00688
 35 Pd   -0.03544    0.00346   -0.00218
 36 Pd    0.01582    0.01121    0.02754
 37 Pd   -0.01582    0.03658    0.06712
 38 Pd    0.01743   -0.01995    0.08469
 39 Pd    0.01094   -0.05785    0.06034
 40 Au   -0.00219    0.00740    0.08860
 41 Au    0.03557   -0.01867   -0.07087
 42 Pd   -0.01420    0.00845    0.06218
 43 Pd   -0.03779    0.02134    0.06481
 44 Au    0.03709   -0.01186    0.04823
 45 Au    0.03093    0.02156    0.04646
 46 Pd    0.02927    0.12931   -0.03671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324694    0.002438   10.069602    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068291    2.186763   10.101900    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.630773    4.015072   10.739978    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.795503    1.798745   10.744871    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.301809    3.685285   11.559872    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487800    1.476407   11.555491    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949509    3.312866   12.484453    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.194598    1.115843   12.471427    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677889    2.922297   13.275614    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896451    0.725904   13.281011    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.396160    2.574251   14.061133    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557132    0.366313   14.081066    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086664    2.208062   14.910768    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.305446   -0.014527   14.926505    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771905    1.850967   15.711336    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562634    4.058299   15.728431    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509402    1.463811   16.546147    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320435    3.659683   16.598282    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213919    1.124071   17.433497    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008163    3.246673   17.384501    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887943    0.759308   18.176263    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.660018    2.934581   18.181852    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555808    0.395050   18.964058    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334050    2.537294   18.940653    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845232    4.398338   10.101003    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.653609    6.601530    9.977469    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.164689    8.410545   10.852323    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.422480    6.228180   10.829117    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830751    8.053957   11.570954    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052404    5.869140   11.578761    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.550307    7.716580   12.474703    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.725690    5.495475   12.481060    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.309907    7.314718   13.287570    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504492    5.128036   13.277185    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965370    6.962395   14.070462    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192807    4.778856   14.090615    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667698    6.578435   14.915593    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867043    4.398154   14.904979    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376313    6.231003   15.730550    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157425    8.447238   15.714277    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.064115    5.792972   16.628471    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.877619    8.036372   16.531309    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772453    5.461644   17.440062    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581671    7.680119   17.448198    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.490277    5.120268   18.254233    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.272657    7.358648   18.265507    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.005277    7.042566   18.955129    ( 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 19:21:24  -135.260594  -2.24
iter:   2 19:23:08  -135.200012  -2.58  -2.37
iter:   3 19:24:52  -134.825799  -3.25  -2.46
iter:   4 19:26:32  -134.765466  -3.81  -2.71
iter:   5 19:27:58  -134.738141c -4.27  -2.92
iter:   6 19:29:31  -134.735367c -4.42  -3.13
iter:   7 19:30:57  -134.733415c -4.66  -3.24
iter:   8 19:32:20  -134.732922c -4.88  -3.39
iter:   9 19:33:43  -134.732357c -5.16  -3.52
iter:  10 19:35:07  -134.731569c -5.20  -3.64
iter:  11 19:36:40  -134.732943c -5.63  -3.79
iter:  12 19:38:31  -134.731564c -5.86  -3.67
iter:  13 19:40:20  -134.731572c -5.91  -3.90
iter:  14 19:42:05  -134.731515c -6.16  -4.07c
iter:  15 19:43:48  -134.731482c -6.43  -4.20c
iter:  16 19:45:33  -134.731421c -6.57  -4.24c
iter:  17 19:47:20  -134.731344c -6.83  -4.37c
iter:  18 19:48:49  -134.731463c -7.11  -4.36c
iter:  19 19:50:14  -134.731414c -7.25  -4.46c
iter:  20 19:51:58  -134.731447c -7.32  -4.63c
iter:  21 19:53:50  -134.731452c -7.53c -4.78c

Converged after 21 iterations.

Dipole moment: (-154.092094, 2.621499, 0.084950) |e|*Ang

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

Kinetic:       -237.085849
Potential:      +37.712608
External:        +0.000000
XC:             +69.230952
Entropy (-ST):   -2.488473
Local:           -3.344927
--------------------------
Free energy:   -135.975688
Extrapolated:  -134.731452

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47694    1.46918
  0   350     -0.45527    1.38051
  0   351     -0.42199    1.23008
  0   352     -0.41598    1.20141

  1   349     -0.40762    1.16101
  1   350     -0.40105    1.12886
  1   351     -0.37984    1.02351
  1   352     -0.36925    0.97058


Fermi level: -0.37514

No gap

Forces in eV/Ang:
  0 Pd    0.01454   -0.02101    0.00128
  1 Pd    0.02149   -0.02501   -0.00189
  2 Au   -0.02984    0.00160   -0.04802
  3 Au    0.02574    0.00874   -0.02536
  4 Pd   -0.01195   -0.00652    0.00592
  5 Pd    0.00453   -0.00226   -0.02788
  6 Pd    0.01527   -0.00856    0.07482
  7 Pd   -0.03667   -0.03805    0.07970
  8 Pd    0.01138    0.04451   -0.05978
  9 Pd    0.00168    0.00236   -0.01242
 10 Au   -0.03993    0.03398   -0.02334
 11 Pd    0.01413    0.00892   -0.09829
 12 Pd   -0.00016   -0.02915    0.07296
 13 Pd   -0.00864   -0.02141    0.04379
 14 Pd    0.02939   -0.00762   -0.07208
 15 Pd    0.03937   -0.01912   -0.01511
 16 Au    0.01140   -0.01365   -0.09070
 17 Pd   -0.05133   -0.03792   -0.03641
 18 Pd   -0.06011   -0.02331   -0.00405
 19 Pd   -0.02668    0.04118   -0.00590
 20 Pd    0.01752   -0.01336   -0.02987
 21 Pd    0.04618    0.00639   -0.03517
 22 Pd   -0.00176    0.04124   -0.05290
 23 Pd   -0.03896   -0.02807    0.02264
 24 Pd    0.01863   -0.03197   -0.02169
 25 Au    0.03115   -0.00269    0.00993
 26 Pd    0.01831    0.02295   -0.00563
 27 Pd   -0.06152    0.01597   -0.02405
 28 Pd    0.01736   -0.00452   -0.01651
 29 Pd   -0.00345    0.00107    0.03085
 30 Au   -0.01342   -0.01020    0.04441
 31 Pd    0.04373    0.02506    0.05936
 32 Pd   -0.06656    0.00167    0.03510
 33 Pd   -0.03180    0.02240    0.00158
 34 Pd   -0.01674   -0.01227   -0.02938
 35 Pd   -0.03464    0.01732    0.01600
 36 Pd    0.04564   -0.01478    0.02344
 37 Pd    0.03868    0.01505    0.05326
 38 Pd   -0.00541   -0.01880    0.06008
 39 Pd    0.01608   -0.02624    0.01796
 40 Au    0.00404    0.02561    0.02170
 41 Au    0.02747   -0.00886   -0.07756
 42 Pd    0.01837    0.03471    0.01430
 43 Pd   -0.01992    0.00597    0.02313
 44 Au    0.02086    0.01665    0.00194
 45 Au   -0.00549   -0.01315    0.02474
 46 Pd    0.01452    0.04621    0.06134

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334082   -0.002437   10.080749    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071321    2.181107   10.115996    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.630098    4.016115   10.721898    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.800508    1.797153   10.730838    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.301060    3.688335   11.548658    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487883    1.477796   11.539004    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950723    3.312152   12.501346    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.189068    1.111546   12.491298    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679620    2.927695   13.258639    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897906    0.727242   13.275627    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.391286    2.580624   14.051754    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557129    0.368808   14.063233    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085094    2.206553   14.921392    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304976   -0.017940   14.935886    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777388    1.849775   15.697941    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568612    4.057610   15.727140    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.513107    1.459474   16.523040    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316086    3.653052   16.596911    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210035    1.122651   17.442301    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009819    3.245813   17.385857    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890397    0.759639   18.167806    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663064    2.935440   18.174249    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549375    0.406973   18.947553    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319215    2.528715   18.935347    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845302    4.392988   10.115473    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658468    6.600794    9.980215    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166029    8.411206   10.856176    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.414495    6.230501   10.826808    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829254    8.051148   11.556660    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048535    5.870540   11.572581    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.543750    7.716161   12.482710    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.731322    5.500247   12.489639    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.301967    7.313010   13.294132    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501043    5.129585   13.272282    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960804    6.959707   14.065770    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188905    4.783184   14.092940    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673624    6.575827   14.920716    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869920    4.403187   14.914723    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376875    6.227426   15.744674    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159065    8.440938   15.719108    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.062703    5.790994   16.643156    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.882225    8.030587   16.511321    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775185    5.462555   17.452826    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580269    7.679237   17.463242    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.495461    5.121274   18.263160    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.272373    7.361325   18.278273    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.012325    7.064331   18.955733    ( 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 19:56:29  -134.858042  -2.46
iter:   2 19:58:13  -134.929464  -3.15  -2.71
iter:   3 19:59:59  -134.945366c -3.46  -2.65
iter:   4 20:01:35  -134.760482c -4.01  -2.58
iter:   5 20:03:01  -134.758088c -4.52  -3.20
iter:   6 20:04:28  -134.757389c -4.54  -3.26
iter:   7 20:05:52  -134.756268c -4.87  -3.41
iter:   8 20:07:32  -134.755896c -5.24  -3.53
iter:   9 20:08:58  -134.755523c -5.33  -3.66
iter:  10 20:10:23  -134.755781c -5.55  -3.67
iter:  11 20:11:51  -134.754781c -5.88  -3.73
iter:  12 20:13:18  -134.754850c -6.12  -3.97
iter:  13 20:14:43  -134.754664c -6.29  -4.04c
iter:  14 20:16:09  -134.754679c -6.47  -4.16c
iter:  15 20:17:33  -134.754545c -6.59  -4.30c
iter:  16 20:18:57  -134.754707c -6.90  -4.37c
iter:  17 20:20:22  -134.754571c -7.11  -4.32c
iter:  18 20:22:01  -134.754610c -7.33  -4.56c
iter:  19 20:23:29  -134.754617c -7.37  -4.63c
iter:  20 20:24:55  -134.754671c -7.62c -4.70c

Converged after 20 iterations.

Dipole moment: (-154.228706, 2.914191, 0.084327) |e|*Ang

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

Kinetic:       -236.976203
Potential:      +37.549300
External:        +0.000000
XC:             +69.251590
Entropy (-ST):   -2.477906
Local:           -3.340405
--------------------------
Free energy:   -135.993624
Extrapolated:  -134.754671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48150    1.46573
  0   350     -0.45998    1.37741
  0   351     -0.42636    1.22501
  0   352     -0.42370    1.21232

  1   349     -0.41170    1.15435
  1   350     -0.40590    1.12596
  1   351     -0.38459    1.02007
  1   352     -0.37244    0.95933


Fermi level: -0.38058

No gap

Forces in eV/Ang:
  0 Pd   -0.01046    0.00149   -0.00450
  1 Pd    0.01416   -0.02032    0.01419
  2 Au   -0.00681   -0.00929   -0.01872
  3 Au    0.01434   -0.00374    0.00188
  4 Pd   -0.00854   -0.01523    0.03884
  5 Pd    0.02622   -0.00772   -0.01165
  6 Pd   -0.00845    0.00052    0.02985
  7 Pd   -0.01234   -0.01902    0.01168
  8 Pd    0.00383    0.03629   -0.02482
  9 Pd   -0.01376   -0.01667   -0.00413
 10 Au   -0.00747    0.01902   -0.03658
 11 Pd   -0.00224   -0.00048   -0.08143
 12 Pd    0.00063   -0.02893    0.05681
 13 Pd    0.00108   -0.03176    0.02660
 14 Pd    0.01021    0.00509   -0.04497
 15 Pd    0.01054   -0.01338   -0.01289
 16 Au   -0.02386   -0.01339    0.00358
 17 Pd   -0.02573   -0.00947   -0.01792
 18 Pd   -0.04666   -0.02651   -0.00555
 19 Pd   -0.02430    0.03012   -0.00928
 20 Pd   -0.00017    0.00469   -0.05142
 21 Pd    0.02557    0.01389   -0.06100
 22 Pd    0.01863    0.01146   -0.05444
 23 Pd   -0.00420   -0.01405    0.01526
 24 Pd    0.01363   -0.01268   -0.02903
 25 Au    0.00789    0.00114    0.00125
 26 Pd    0.01209    0.01394    0.00946
 27 Pd   -0.01942    0.00647   -0.00258
 28 Pd    0.02154   -0.00480    0.00426
 29 Pd   -0.00278   -0.00959    0.06363
 30 Au    0.01430    0.00797    0.00061
 31 Pd   -0.00245    0.00520    0.02271
 32 Pd   -0.04329    0.00455    0.01320
 33 Pd   -0.00922    0.02056    0.00678
 34 Pd   -0.00608   -0.00040   -0.04309
 35 Pd   -0.02338   -0.00251    0.02329
 36 Pd    0.03879   -0.00453    0.02521
 37 Pd    0.03022    0.00095    0.04293
 38 Pd   -0.00439   -0.00829    0.02937
 39 Pd    0.00944   -0.00461    0.00283
 40 Au    0.00634    0.01889    0.00711
 41 Au    0.01472    0.01405    0.00076
 42 Pd    0.01195    0.04459   -0.00464
 43 Pd   -0.02695    0.01878    0.00657
 44 Au    0.01123    0.00185   -0.00298
 45 Au    0.00460   -0.00872    0.01905
 46 Pd    0.01010    0.00597    0.04274

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338199   -0.004700   10.087652    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074576    2.175311   10.128045    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629751    4.015699   10.709278    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.805035    1.795260   10.723051    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.299661    3.688566   11.546474    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491553    1.477750   11.527091    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949716    3.311795   12.513919    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185225    1.107611   12.503298    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680977    2.934738   13.244883    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896725    0.725775   13.271171    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.388815    2.585648   14.041444    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.556429    0.370293   14.043703    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083376    2.202807   14.933757    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304605   -0.023467   14.944606    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782072    1.849661   15.685750    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572965    4.055540   15.725638    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.511207    1.455197   16.510316    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311184    3.648898   16.594601    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203281    1.118433   17.447852    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008749    3.247682   17.385906    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891058    0.761274   18.155172    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666607    2.938031   18.161072    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547799    0.414914   18.930823    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.310350    2.522125   18.933461    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.846672    4.388899   10.122313    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.661688    6.600474    9.982485    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167982    8.412596   10.860629    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.408625    6.232285   10.826171    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830997    8.048631   11.547905    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.045433    5.869978   11.576379    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.541850    7.717035   12.485515    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733480    5.503133   12.495344    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292982    7.312404   13.298655    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498518    5.132763   13.268820    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957439    6.958287   14.058322    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184509    4.784832   14.097718    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681014    6.574523   14.927332    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874129    4.406549   14.925872    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377407    6.224490   15.757065    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161409    8.436214   15.722931    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.062368    5.792272   16.653045    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.885813    8.029018   16.500436    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778073    5.468424   17.460292    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576301    7.681059   17.473566    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.499840    5.121503   18.268549    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.273326    7.362503   18.288349    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.018036    7.078110   18.959863    ( 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 20:27:03  -134.889186  -2.62
iter:   2 20:28:29  -135.713416  -2.99  -2.69
iter:   3 20:29:55  -134.819225  -3.32  -2.27
iter:   4 20:31:23  -134.768586  -4.23  -2.86
iter:   5 20:32:53  -134.766729c -4.70  -3.25
iter:   6 20:34:20  -134.766506c -4.71  -3.33
iter:   7 20:35:46  -134.765632c -5.04  -3.47
iter:   8 20:37:15  -134.765632c -5.37  -3.63
iter:   9 20:38:59  -134.765071c -5.50  -3.75
iter:  10 20:40:43  -134.766161c -5.74  -3.85
iter:  11 20:42:26  -134.764741c -5.88  -3.70
iter:  12 20:44:04  -134.764738c -6.33  -4.06c
iter:  13 20:45:30  -134.764608c -6.41  -4.15c
iter:  14 20:46:57  -134.764603c -6.62  -4.26c
iter:  15 20:48:23  -134.764533c -6.78  -4.44c
iter:  16 20:49:49  -134.764668c -7.09  -4.54c
iter:  17 20:51:13  -134.764560c -7.32  -4.39c
iter:  18 20:52:38  -134.764597c -7.49c -4.64c

Converged after 18 iterations.

Dipole moment: (-154.194535, 3.234303, 0.084754) |e|*Ang

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

Kinetic:       -236.488672
Potential:      +37.110195
External:        +0.000000
XC:             +69.182885
Entropy (-ST):   -2.471397
Local:           -3.333307
--------------------------
Free energy:   -136.000296
Extrapolated:  -134.764597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48396    1.46449
  0   350     -0.46298    1.37832
  0   351     -0.42950    1.22673
  0   352     -0.42815    1.22028

  1   349     -0.41364    1.15027
  1   350     -0.40872    1.12613
  1   351     -0.38766    1.02152
  1   352     -0.37369    0.95172


Fermi level: -0.38336

No gap

Forces in eV/Ang:
  0 Pd   -0.01301    0.01503   -0.02656
  1 Pd    0.00645   -0.00354    0.01298
  2 Au    0.01289   -0.01202    0.00234
  3 Au    0.00616   -0.00790    0.01953
  4 Pd    0.00020   -0.00863    0.03793
  5 Pd    0.02098    0.00059   -0.00158
  6 Pd   -0.01340    0.00326    0.00675
  7 Pd    0.01374   -0.00038   -0.01357
  8 Pd   -0.00865    0.01120    0.00948
  9 Pd   -0.01979   -0.00677    0.01319
 10 Au    0.00220   -0.01787    0.00469
 11 Pd   -0.00706    0.00014   -0.01679
 12 Pd    0.00028   -0.02199    0.01229
 13 Pd    0.00018   -0.01314   -0.00128
 14 Pd   -0.01423    0.00727   -0.03661
 15 Pd    0.00222    0.00470   -0.01977
 16 Au   -0.00335    0.01315    0.00110
 17 Pd   -0.00704    0.00082    0.00286
 18 Pd   -0.02863   -0.01246   -0.00470
 19 Pd   -0.01893    0.01561   -0.00508
 20 Pd   -0.00837    0.01262   -0.03835
 21 Pd   -0.00303    0.02034   -0.04728
 22 Pd    0.01023   -0.01043   -0.00265
 23 Pd    0.02349    0.00515    0.00422
 24 Pd   -0.00246   -0.00010   -0.01412
 25 Au   -0.00846   -0.00113   -0.01119
 26 Pd    0.00322   -0.00878    0.00862
 27 Pd    0.02250   -0.00773    0.00720
 28 Pd    0.01249   -0.00292    0.00948
 29 Pd   -0.00503   -0.01758    0.06034
 30 Au    0.01898    0.00193   -0.00507
 31 Pd   -0.02120   -0.01011    0.00404
 32 Pd   -0.00668   -0.00014    0.01489
 33 Pd    0.00069    0.01403    0.01949
 34 Pd    0.00464    0.00504   -0.00568
 35 Pd    0.00296   -0.00704    0.03323
 36 Pd    0.01225    0.00653   -0.00153
 37 Pd    0.00418   -0.00164    0.00395
 38 Pd   -0.00036    0.00431    0.00169
 39 Pd   -0.00446    0.00114   -0.02131
 40 Au    0.00564    0.01036   -0.00663
 41 Au   -0.01271    0.00722    0.00351
 42 Pd    0.00659    0.03275   -0.01199
 43 Pd    0.00564    0.00126    0.00106
 44 Au    0.00098   -0.00054   -0.00555
 45 Au    0.00221   -0.00441    0.00959
 46 Pd    0.00447   -0.01435    0.01961

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336863   -0.003470   10.084858    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075940    2.174178   10.130025    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.630526    4.014600   10.708614    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.806415    1.794583   10.725002    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.299126    3.687409   11.551381    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494412    1.477687   11.526147    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948466    3.311873   12.516369    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185867    1.106705   12.503709    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680440    2.937190   13.243615    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894351    0.724966   13.271816    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.388467    2.584320   14.040795    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.556008    0.370574   14.038983    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082930    2.199682   14.937112    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304178   -0.025559   14.945687    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781566    1.850128   15.680060    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574347    4.055376   15.723300    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.510227    1.455964   16.508320    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309067    3.648393   16.593961    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198560    1.116038   17.447453    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006026    3.250409   17.385233    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890371    0.762531   18.149125    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667230    2.940640   18.153899    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549038    0.414669   18.928520    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.312170    2.522031   18.934601    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.846961    4.388216   10.120631    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.661471    6.600177    9.982008    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168838    8.412023   10.861846    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.409599    6.231703   10.826736    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.833234    8.047972   11.548425    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.044710    5.867849   11.584423    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.543759    7.717058   12.485194    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732162    5.502503   12.496285    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290409    7.312477   13.300938    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497926    5.134775   13.270354    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957524    6.958605   14.056998    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183948    4.784092   14.102287    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683479    6.575346   14.928206    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875216    4.406957   14.928264    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377603    6.224476   15.759394    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161582    8.435210   15.721538    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.063102    5.794638   16.652943    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.884859    8.029873   16.499282    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779178    5.473475   17.459302    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576075    7.681686   17.474373    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.500618    5.121600   18.267998    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.273888    7.361822   18.290038    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.019024    7.077736   18.963411    ( 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 20:54:41  -134.811298  -3.49
iter:   2 20:56:13  -134.898740  -3.58  -2.89
iter:   3 20:58:05  -134.848460c -3.90  -2.71
iter:   4 20:59:39  -134.767754c -4.49  -2.77
iter:   5 21:01:06  -134.767155c -5.46  -3.60
iter:   6 21:02:34  -134.767062c -5.77  -3.74
iter:   7 21:04:07  -134.767078c -5.99  -3.87
iter:   8 21:05:32  -134.767227c -6.02  -4.00c
iter:   9 21:07:07  -134.767158c -6.51  -4.17c
iter:  10 21:08:40  -134.767405c -6.55  -4.26c
iter:  11 21:10:14  -134.767095c -6.87  -4.12c
iter:  12 21:11:49  -134.767024c -6.90  -4.33c
iter:  13 21:13:25  -134.767019c -7.32  -4.56c
iter:  14 21:14:44  -134.767013c -7.47c -4.66c

Converged after 14 iterations.

Dipole moment: (-154.116013, 3.272653, 0.085771) |e|*Ang

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

Kinetic:       -236.265488
Potential:      +36.937320
External:        +0.000000
XC:             +69.138663
Entropy (-ST):   -2.471491
Local:           -3.341763
--------------------------
Free energy:   -136.002759
Extrapolated:  -134.767013

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48309    1.46496
  0   350     -0.46237    1.37996
  0   351     -0.42917    1.22985
  0   352     -0.42766    1.22270

  1   349     -0.41262    1.15011
  1   350     -0.40809    1.12792
  1   351     -0.38707    1.02353
  1   352     -0.37269    0.95167


Fermi level: -0.38237

No gap

Forces in eV/Ang:
  0 Pd    0.00064    0.00422   -0.01387
  1 Pd    0.00590    0.00586    0.01464
  2 Au    0.01091   -0.00006    0.00380
  3 Au   -0.00143   -0.00481    0.01802
  4 Pd    0.00608   -0.00020    0.02120
  5 Pd    0.00826    0.00163    0.00305
  6 Pd   -0.00519    0.00239   -0.00268
  7 Pd    0.00953    0.00248   -0.01491
  8 Pd   -0.00399   -0.00185    0.01068
  9 Pd   -0.00610   -0.00199    0.00087
 10 Au    0.00550   -0.01518    0.00727
 11 Pd   -0.00499   -0.00141    0.00646
 12 Pd   -0.00640   -0.00017   -0.00558
 13 Pd   -0.00561    0.00451   -0.00999
 14 Pd   -0.01116    0.00739   -0.01240
 15 Pd   -0.00392    0.01085   -0.01523
 16 Au   -0.00700    0.00648    0.00493
 17 Pd    0.00939    0.00871    0.00608
 18 Pd    0.00084   -0.00272   -0.00334
 19 Pd   -0.00475    0.00137   -0.00549
 20 Pd   -0.00299    0.00641   -0.02171
 21 Pd   -0.00631    0.00502   -0.02739
 22 Pd   -0.00494    0.00262   -0.00315
 23 Pd    0.00616    0.00846   -0.00933
 24 Pd   -0.00911    0.00138    0.00792
 25 Au   -0.00488   -0.00739   -0.00520
 26 Pd   -0.00135   -0.01576    0.00602
 27 Pd    0.01940   -0.00641    0.00429
 28 Pd    0.00037   -0.00467    0.00368
 29 Pd   -0.00124   -0.01238    0.02783
 30 Au    0.00733   -0.00176   -0.01653
 31 Pd   -0.00996   -0.00663   -0.00617
 32 Pd    0.01129   -0.00643    0.00427
 33 Pd    0.00543   -0.00412    0.01134
 34 Pd    0.00825    0.00243    0.00989
 35 Pd    0.00710   -0.01088    0.02605
 36 Pd   -0.01274    0.00803   -0.01287
 37 Pd   -0.00732    0.00148   -0.00983
 38 Pd    0.00543    0.00274   -0.00242
 39 Pd   -0.00916   -0.00046   -0.01003
 40 Au   -0.00043    0.00222   -0.00187
 41 Au   -0.00756    0.00985    0.00161
 42 Pd    0.00081    0.00741   -0.01109
 43 Pd    0.00893   -0.00198   -0.00221
 44 Au   -0.00320   -0.00386    0.00129
 45 Au    0.00836    0.00171    0.00580
 46 Pd   -0.00109   -0.00187   -0.00502

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.218    40.218   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    186.959   186.959   1.3% ||
Hamiltonian:                                25.257     0.127   0.0% |
 Atomic:                                     4.325     3.072   0.0% |
  XC Correction:                             1.253     1.253   0.0% |
 Calculate atomic Hamiltonians:             14.168    14.168   0.1% |
 Communicate:                                0.037     0.037   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 6.517     6.517   0.0% |
LCAO initialization:                       123.918     0.415   0.0% |
 LCAO eigensolver:                           7.766     0.001   0.0% |
  Calculate projections:                     0.066     0.066   0.0% |
  DenseAtomicCorrection:                     0.063     0.063   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.440     0.440   0.0% |
  Potential matrix:                          7.153     7.153   0.0% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                             113.867   113.867   0.8% |
 Set positions (LCAO WFS):                   1.870     0.409   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.980     0.980   0.0% |
  ST tci:                                    0.382     0.382   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.618     0.618   0.0% |
Redistribute:                                0.048     0.048   0.0% |
SCF-cycle:                               14336.426  1079.569   7.3% |--|
 Davidson:                               11734.477  2510.705  17.0% |------|
  Apply H:                                 990.785   973.562   6.6% |--|
   HMM T:                                   17.223    17.223   0.1% |
  Subspace diag:                          1972.938     0.044   0.0% |
   calc_h_matrix:                         1365.736   359.487   2.4% ||
    Apply H:                              1006.249   987.782   6.7% |--|
     HMM T:                                 18.467    18.467   0.1% |
   diagonalize:                             31.353    31.353   0.2% |
   rotate_psi:                             575.805   575.805   3.9% |-|
  calc. matrices:                         4300.356  2320.667  15.7% |-----|
   Apply H:                               1979.689  1945.253  13.2% |----|
    HMM T:                                  34.437    34.437   0.2% |
  diagonalize:                             800.773   800.773   5.4% |-|
  rotate_psi:                             1158.919  1158.919   7.8% |--|
 Density:                                  915.537     0.007   0.0% |
  Atomic density matrices:                   4.477     4.477   0.0% |
  Mix:                                     324.714   324.714   2.2% ||
  Multipole moments:                         0.162     0.162   0.0% |
  Pseudo density:                          586.178   586.171   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              557.211     2.462   0.0% |
  Atomic:                                  119.196    94.337   0.6% |
   XC Correction:                           24.859    24.859   0.2% |
  Calculate atomic Hamiltonians:           295.029   295.029   2.0% ||
  Communicate:                               1.273     1.273   0.0% |
  Poisson:                                   1.601     1.601   0.0% |
  XC 3D grid:                              137.650   137.650   0.9% |
 Orthonormalize:                            49.632     0.003   0.0% |
  calc_s_matrix:                             8.305     8.305   0.1% |
  inverse-cholesky:                          0.616     0.616   0.0% |
  projections:                              27.030    27.030   0.2% |
  rotate_psi_s:                             13.678    13.678   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      64.170    64.170   0.4% |
-------------------------------------------------------------------
Total:                                             14777.615 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 21:15:09 2023
