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

User:   lacmarco@node032.cluster
Date:   Wed Mar 22 14:18:43 2023
Arch:   x86_64
Pid:    74508
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: 222.23 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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Au        
                   Au             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Au     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu    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 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 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 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 14:22:47  -172.813494
iter:   2 14:24:16  -162.158186  -1.30  -1.21
iter:   3 14:25:42  -164.349274  -1.55  -1.27
iter:   4 14:27:11  -173.247500  -1.11  -1.27
iter:   5 14:28:37  -154.387046  -0.67  -1.28
iter:   6 14:30:05  -143.164208  -1.54  -1.64
iter:   7 14:31:41  -136.383360  -1.72  -1.79
iter:   8 14:33:26  -135.664126  -2.39  -1.83
iter:   9 14:34:55  -135.840545  -2.33  -1.90
iter:  10 14:36:33  -134.222745  -2.37  -1.95
iter:  11 14:38:02  -133.958574  -2.57  -2.10
iter:  12 14:39:34  -133.877725c -2.94  -2.18
iter:  13 14:41:02  -133.732371c -3.32  -2.23
iter:  14 14:42:29  -133.661569c -2.92  -2.28
iter:  15 14:43:57  -133.671203c -3.31  -2.32
iter:  16 14:45:25  -133.607753c -3.80  -2.36
iter:  17 14:46:53  -133.566319c -3.84  -2.42
iter:  18 14:48:18  -133.564782c -3.50  -2.50
iter:  19 14:49:21  -133.561333c -3.91  -2.58
iter:  20 14:50:24  -133.551873c -4.09  -2.64
iter:  21 14:51:26  -133.552253c -4.03  -2.75
iter:  22 14:52:29  -133.539863c -4.31  -2.89
iter:  23 14:53:39  -133.605340c -4.16  -3.13
iter:  24 14:55:15  -133.534980c -4.60  -2.81
iter:  25 14:56:50  -133.534583c -5.25  -3.40
iter:  26 14:58:25  -133.533564c -5.36  -3.55
iter:  27 15:00:01  -133.533689c -6.02  -3.71
iter:  28 15:01:40  -133.533130c -5.82  -3.84
iter:  29 15:03:16  -133.533617c -6.18  -3.97
iter:  30 15:04:50  -133.533094c -6.58  -3.95
iter:  31 15:06:23  -133.533284c -6.92  -4.01c
iter:  32 15:07:55  -133.533472c -6.73  -4.12c
iter:  33 15:09:17  -133.533545c -7.33  -4.23c
iter:  34 15:10:44  -133.533479c -6.84  -4.28c
iter:  35 15:12:10  -133.533571c -7.21  -4.41c
iter:  36 15:13:35  -133.533650c -7.60c -4.71c

Converged after 36 iterations.

Dipole moment: (-156.612757, 0.622606, 0.057379) |e|*Ang

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

Kinetic:       -221.968341
Potential:      +26.252982
External:        +0.000000
XC:             +66.841478
Entropy (-ST):   -2.575590
Local:           -3.371974
--------------------------
Free energy:   -134.821445
Extrapolated:  -133.533650

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.40459    1.46259
  0   350     -0.38138    1.36668
  0   351     -0.35845    1.26353
  0   352     -0.35418    1.24357

  1   349     -0.35667    1.25522
  1   350     -0.34295    1.19009
  1   351     -0.32647    1.10959
  1   352     -0.30751    1.01521


Fermi level: -0.30447

No gap

Forces in eV/Ang:
  0 Pd    0.22467   -0.06112    0.23512
  1 Pd   -0.00166   -0.02907    0.42210
  2 Pd    0.03229    0.26312   -0.10906
  3 Au   -0.17616   -0.14018   -0.65691
  4 Pd    0.09714    0.16729   -0.22223
  5 Au    0.22762    0.09899   -0.81941
  6 Pd   -0.36099    0.14782   -0.00701
  7 Pd    0.23766    0.20336   -0.16671
  8 Au   -0.01812    0.21554    0.38248
  9 Pd   -0.16373   -0.26715    0.19748
 10 Pd    0.08579    0.09112   -0.00218
 11 Pd   -0.28568   -0.12707    0.39556
 12 Pd    0.27628    0.13986   -0.31220
 13 Au   -0.01122    0.29307   -0.38357
 14 Pd   -0.05199   -0.02743    0.06287
 15 Pd   -0.31856   -0.11973   -0.10400
 16 Pd   -0.32611    0.03115    0.10442
 17 Au    0.32185    0.01547    0.33740
 18 Au    0.30996    0.11869    0.89390
 19 Pd    0.34393    0.06561    0.02790
 20 Pd    0.14624   -0.08565   -0.10552
 21 Pd   -0.08100   -0.09296   -0.13606
 22 Pd   -0.20598    0.12113   -0.39774
 23 Pd   -0.33420   -0.10223   -0.31540
 24 Pd    0.01614    0.08586    0.40999
 25 Pd    0.00254   -0.18185    0.33207
 26 Pd   -0.08142   -0.03815    0.11228
 27 Pd    0.07103   -0.05718    0.06548
 28 Pd   -0.26264   -0.24820   -0.27650
 29 Pd   -0.02679    0.03272   -0.21582
 30 Au   -0.06514   -0.23582   -0.27648
 31 Pd   -0.20325    0.09865   -0.11202
 32 Pd    0.38125   -0.09017   -0.19180
 33 Pd    0.13731   -0.07453   -0.10114
 34 Pd    0.03678    0.01157    0.03415
 35 Pd    0.16971   -0.01105   -0.15549
 36 Pd   -0.43537   -0.21910   -0.16698
 37 Pd   -0.11704    0.10251    0.01599
 38 Au    0.29775   -0.09895   -0.26178
 39 Pd    0.40240    0.04192   -0.07401
 40 Pd    0.29309    0.00101    0.27260
 41 Pd   -0.14643   -0.05500    0.05178
 42 Pd   -0.30399   -0.13040    0.19173
 43 Au   -0.40737    0.00589    0.93594
 44 Au   -0.08239   -0.14096    0.63372
 45 Pd    0.33071   -0.00300    0.02910
 46 Pd    0.02837    0.28260   -0.63111

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303353   -0.006112   10.023512    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075906    2.195738   10.042210    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591336    4.057161   10.808480    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.775304    1.818186   10.753696    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290600    3.681138   11.616550    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.508461    1.475662   11.556833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937566    3.312749   12.457459    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.202245    1.119659   12.441489    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.688702    2.953081   13.315795    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.878954    0.706167   13.297294    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391872    2.574197   14.096715    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559539    0.353734   14.136489    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.103700    2.212631   14.885100    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279764    0.029307   14.877963    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787722    1.829461   15.741994    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.556251    4.018876   15.725307    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.453089    1.468878   16.565535    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313071    3.665955   16.588833    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.209475    1.111191   17.463870    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008059    3.304529   17.377270    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909951    0.724316   18.183314    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682413    2.922231   18.180260    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567509    0.378553   18.973479    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349872    2.554863   18.981712    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872872    4.405876   10.040999    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666699    6.577750   10.033207    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170337    8.424324   10.830615    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390396    6.223776   10.825935    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844994    8.036879   11.611123    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073393    5.866326   11.617191    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.557524    7.671675   12.430512    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748526    5.506478   12.446958    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.319010    7.319799   13.258367    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499431    5.122719   13.267433    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977343    6.963533   14.100348    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195450    4.762626   14.081385    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.622908    6.574025   14.899622    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859554    4.407541   14.917918    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.413068    6.219600   15.709529    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.218719    8.432332   15.728306    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.105381    5.863154   16.582353    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.856615    8.056198   16.560271    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.738452    5.483573   17.393653    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.523300    7.695846   17.468073    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.477461    5.116075   18.257238    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.313957    7.328516   18.196776    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.976503    6.990636   18.950142    ( 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 15:15:55  -142.798195  -1.16
iter:   2 15:17:23  -136.811580  -1.69  -1.80
iter:   3 15:18:54  -136.543259  -2.20  -2.04
iter:   4 15:20:45  -136.981167  -2.44  -2.00
iter:   5 15:22:15  -134.496712  -2.73  -1.99
iter:   6 15:23:44  -134.164616  -3.11  -2.36
iter:   7 15:25:23  -134.092201  -3.26  -2.57
iter:   8 15:26:56  -134.066052c -3.42  -2.67
iter:   9 15:28:27  -134.057830c -4.08  -2.83
iter:  10 15:29:57  -134.049653c -4.42  -2.90
iter:  11 15:31:28  -134.044032c -4.26  -3.00
iter:  12 15:32:57  -134.046889c -4.64  -3.13
iter:  13 15:34:28  -134.045176c -4.93  -3.19
iter:  14 15:35:56  -134.042986c -4.83  -3.26
iter:  15 15:37:30  -134.042787c -5.08  -3.51
iter:  16 15:39:01  -134.042506c -5.43  -3.65
iter:  17 15:40:50  -134.041991c -5.57  -3.74
iter:  18 15:42:26  -134.043747c -5.85  -3.81
iter:  19 15:43:51  -134.041902c -6.01  -3.65
iter:  20 15:45:18  -134.041927c -6.51  -3.98
iter:  21 15:46:43  -134.041817c -6.53  -4.06c
iter:  22 15:48:10  -134.041768c -6.77  -4.15c
iter:  23 15:49:31  -134.041705c -6.90  -4.24c
iter:  24 15:50:36  -134.041975c -6.84  -4.32c
iter:  25 15:51:43  -134.041714c -7.12  -4.25c
iter:  26 15:52:47  -134.041814c -7.11  -4.41c
iter:  27 15:54:16  -134.041821c -7.55c -4.57c

Converged after 27 iterations.

Dipole moment: (-161.021329, -1.602530, 0.048258) |e|*Ang

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

Kinetic:       -230.386823
Potential:      +33.130647
External:        +0.000000
XC:             +67.855442
Entropy (-ST):   -2.576922
Local:           -3.352627
--------------------------
Free energy:   -135.330282
Extrapolated:  -134.041821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.41462    1.45491
  0   350     -0.39166    1.35930
  0   351     -0.36995    1.26134
  0   352     -0.35759    1.20289

  1   349     -0.36129    1.22052
  1   350     -0.35490    1.18995
  1   351     -0.33960    1.11528
  1   352     -0.32014    1.01847


Fermi level: -0.31644

No gap

Forces in eV/Ang:
  0 Pd    0.21127   -0.10720    0.04952
  1 Pd   -0.04032    0.00995    0.15917
  2 Pd   -0.02525    0.01094    0.02327
  3 Au    0.08512   -0.04017   -0.09941
  4 Pd   -0.02424    0.11710   -0.17866
  5 Au   -0.13652    0.09382   -0.30055
  6 Pd    0.06433    0.03885   -0.00764
  7 Pd   -0.01659    0.04040   -0.02007
  8 Au   -0.07387   -0.16862   -0.28569
  9 Pd    0.09622    0.04537   -0.09849
 10 Pd    0.01136    0.04301   -0.04986
 11 Pd   -0.05480   -0.00183   -0.07690
 12 Pd    0.05519    0.02026    0.07409
 13 Au    0.02946   -0.03704    0.19086
 14 Pd   -0.09659   -0.00068    0.01401
 15 Pd    0.05527    0.13225    0.19491
 16 Pd    0.11057   -0.02438   -0.09208
 17 Au    0.12885    0.01451    0.11779
 18 Au    0.08193   -0.08591    0.28126
 19 Pd    0.18972   -0.02810    0.02297
 20 Pd    0.06117    0.04788   -0.02395
 21 Pd   -0.09899    0.03412   -0.03047
 22 Pd   -0.22346    0.15216   -0.06460
 23 Pd   -0.28215   -0.10380   -0.11352
 24 Pd   -0.00925    0.03939    0.24139
 25 Pd   -0.00459   -0.10465    0.06813
 26 Pd   -0.01250   -0.05221    0.00173
 27 Pd    0.10033   -0.05176   -0.03696
 28 Pd   -0.12667    0.04227   -0.13586
 29 Pd   -0.04091    0.03086   -0.20505
 30 Au   -0.06477    0.09890    0.09781
 31 Pd   -0.14220   -0.04724    0.04990
 32 Pd    0.07389   -0.03754   -0.05739
 33 Pd    0.06962   -0.01443   -0.02701
 34 Pd   -0.01912   -0.06638   -0.02939
 35 Pd    0.08152    0.00847   -0.00248
 36 Pd    0.03926   -0.01177    0.08905
 37 Pd   -0.13246    0.05407   -0.00671
 38 Au   -0.14210    0.10131    0.12559
 39 Pd   -0.05985    0.03471    0.02308
 40 Pd    0.04192   -0.09495    0.04802
 41 Pd    0.05242   -0.07281   -0.09891
 42 Pd    0.03349   -0.08826    0.15491
 43 Au    0.14320   -0.13453    0.23852
 44 Au   -0.06652    0.05943    0.13882
 45 Pd    0.02027   -0.07269   -0.11281
 46 Pd    0.05684    0.17634   -0.25537

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333069   -0.020097   10.034251    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071088    2.196317   10.069827    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589007    4.063901   10.808985    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.781761    1.810520   10.728314    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289732    3.698493   11.590754    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.496969    1.488842   11.504223    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937735    3.320416   12.456407    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.205191    1.128658   12.435660    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.679562    2.937530   13.289805    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886985    0.706026   13.289692    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394995    2.581186   14.090752    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.547128    0.350889   14.135545    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.115963    2.217927   14.887435    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.283028    0.030974   14.892678    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775185    1.828813   15.744956    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.556221    4.032093   15.746283    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.459465    1.466630   16.556768    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.335017    3.667996   16.609788    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.225608    1.103452   17.515731    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.037684    3.302551   17.380573    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920234    0.728226   18.178291    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668992    2.924357   18.173830    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.536733    0.399114   18.957587    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.309481    2.540432   18.961719    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872107    4.412326   10.078121    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666206    6.561572   10.048158    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167169    8.417340   10.833143    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403771    6.216453   10.822904    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.824532    8.036762   11.589284    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067984    5.870665   11.588396    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.548491    7.678534   12.436401    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727449    5.502912   12.450563    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.335663    7.313480   13.247591    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510532    5.119465   13.262136    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975835    6.955896   14.097567    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.208633    4.763402   14.077874    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.618562    6.568098   14.906736    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.841415    4.416077   14.917453    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.402364    6.229575   15.719017    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.219940    8.437317   15.729514    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116417    5.851908   16.593689    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.859807    8.046421   16.549604    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.736139    5.470403   17.416000    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.531868    7.680005   17.515733    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.467864    5.120212   18.286816    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.323202    7.319828   18.183992    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.983834    7.017406   18.906787    ( 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 15:56:37  -136.853431  -1.74
iter:   2 15:58:13  -135.250583  -2.05  -2.05
iter:   3 15:59:55  -134.435338  -2.78  -2.27
iter:   4 16:01:30  -135.045100  -3.11  -2.47
iter:   5 16:03:05  -134.221119  -3.50  -2.25
iter:   6 16:04:41  -134.201282  -3.81  -2.83
iter:   7 16:06:17  -134.190184c -4.15  -2.92
iter:   8 16:07:48  -134.187265c -4.18  -3.05
iter:   9 16:09:27  -134.185869c -4.74  -3.19
iter:  10 16:11:00  -134.192647c -4.88  -3.28
iter:  11 16:12:25  -134.186228c -4.95  -3.21
iter:  12 16:13:55  -134.184056c -5.19  -3.33
iter:  13 16:15:31  -134.184279c -5.39  -3.53
iter:  14 16:17:00  -134.183931c -5.89  -3.62
iter:  15 16:18:35  -134.183736c -5.91  -3.73
iter:  16 16:20:03  -134.184794c -5.87  -3.83
iter:  17 16:21:31  -134.183590c -6.06  -3.73
iter:  18 16:23:00  -134.183641c -6.41  -3.97
iter:  19 16:24:31  -134.183630c -6.62  -4.07c
iter:  20 16:26:02  -134.183504c -6.46  -4.15c
iter:  21 16:27:33  -134.183468c -6.99  -4.35c
iter:  22 16:29:07  -134.183559c -7.28  -4.40c
iter:  23 16:30:39  -134.183454c -7.43c -4.38c

Converged after 23 iterations.

Dipole moment: (-160.820726, -1.191071, 0.040008) |e|*Ang

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

Kinetic:       -232.039249
Potential:      +34.362684
External:        +0.000000
XC:             +68.138688
Entropy (-ST):   -2.564762
Local:           -3.363196
--------------------------
Free energy:   -135.465835
Extrapolated:  -134.183454

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42271    1.44617
  0   350     -0.40145    1.35715
  0   351     -0.37937    1.25733
  0   352     -0.36513    1.18972

  1   349     -0.37026    1.21430
  1   350     -0.36381    1.18333
  1   351     -0.34503    1.09128
  1   352     -0.32998    1.01626


Fermi level: -0.32672

No gap

Forces in eV/Ang:
  0 Pd    0.10295   -0.10659    0.02415
  1 Pd    0.00377    0.02079    0.01505
  2 Pd   -0.01534    0.00172    0.00883
  3 Au   -0.00133   -0.01822   -0.09960
  4 Pd   -0.02414    0.02430   -0.08660
  5 Au    0.01769   -0.01720   -0.15467
  6 Pd    0.03726   -0.02885    0.04551
  7 Pd   -0.12279   -0.00919    0.13296
  8 Au    0.02096   -0.02176   -0.02866
  9 Pd    0.02398    0.04237   -0.08892
 10 Pd   -0.01588    0.00615   -0.05456
 11 Pd    0.05221    0.01788   -0.11826
 12 Pd   -0.06460   -0.04265    0.09949
 13 Au    0.02545   -0.00641    0.13170
 14 Pd    0.06117    0.04093   -0.09360
 15 Pd    0.03843    0.00858   -0.00457
 16 Pd    0.10947   -0.05148   -0.12959
 17 Au    0.04256    0.00599    0.04817
 18 Au   -0.01274   -0.00980    0.12471
 19 Pd    0.00179   -0.05788    0.03994
 20 Pd   -0.02569    0.05828   -0.00753
 21 Pd   -0.03516    0.05181    0.00839
 22 Pd   -0.10541    0.07925   -0.02523
 23 Pd   -0.18778   -0.06354   -0.02076
 24 Pd   -0.01881   -0.01487    0.04882
 25 Pd    0.02027   -0.02048    0.04563
 26 Pd    0.02967   -0.00018   -0.05121
 27 Pd   -0.00693    0.00096   -0.04123
 28 Pd    0.00040    0.02574   -0.07446
 29 Pd   -0.03268    0.01272   -0.13017
 30 Au   -0.04329    0.10026    0.10217
 31 Pd    0.00955    0.03247    0.15393
 32 Pd   -0.06526    0.00386    0.05371
 33 Pd   -0.02410    0.01082    0.04062
 34 Pd   -0.03632   -0.00897   -0.04579
 35 Pd   -0.06407    0.03119    0.03940
 36 Pd    0.07633    0.01936    0.07247
 37 Pd    0.08345   -0.02990   -0.00484
 38 Au   -0.03410   -0.01014    0.04949
 39 Pd   -0.07618   -0.01295   -0.01434
 40 Pd   -0.06711   -0.07055   -0.05895
 41 Pd    0.13629   -0.01002   -0.16335
 42 Pd    0.08899   -0.00005    0.10080
 43 Au    0.02797    0.01879    0.13743
 44 Au    0.00341   -0.01238    0.08802
 45 Pd    0.01203   -0.07707   -0.03961
 46 Pd    0.04377    0.08429   -0.02859

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361615   -0.041560   10.044226    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069797    2.199274   10.086762    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586216    4.069375   10.809357    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.782221    1.803538   10.697506    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286869    3.710305   11.566100    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.497512    1.492326   11.453426    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939568    3.320610   12.462577    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.190808    1.132789   12.451157    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.678976    2.930659   13.279673    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891860    0.709441   13.275849    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394731    2.585652   14.080515    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.547145    0.351130   14.121954    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.113987    2.215129   14.899662    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.287862    0.033646   14.913565    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778835    1.834260   15.733062    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558580    4.037131   15.752499    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.474535    1.458585   16.535607    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.352800    3.669799   16.628172    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.233003    1.100298   17.562631    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.052651    3.294026   17.387932    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921864    0.737337   18.174219    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.657960    2.931776   18.171239    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.507616    0.419686   18.943853    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.263405    2.524662   18.947920    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869238    4.413469   10.103457    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669003    6.550615   10.063847    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169472    8.414284   10.827769    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.408543    6.213240   10.816406    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.814178    8.037952   11.567347    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060897    5.874496   11.556317    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.538096    7.693361   12.450725    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.718800    5.507301   12.473245    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.336318    7.310735   13.249400    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.512613    5.119055   13.265030    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970339    6.951813   14.090182    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.205998    4.768134   14.080714    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.623630    6.566454   14.918303    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.845536    4.415987   14.916734    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.396363    6.230866   15.727169    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.213376    8.437740   15.727128    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.113780    5.837370   16.592148    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879410    8.040699   16.522264    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.745158    5.464087   17.441110    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.535052    7.676810   17.563325    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.463892    5.118540   18.317287    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.331815    7.305267   18.173670    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.993283    7.042703   18.879799    ( 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 16:32:14  -134.915712  -2.00
iter:   2 16:33:17  -135.914332  -2.39  -2.32
iter:   3 16:34:22  -135.325274  -2.71  -2.19
iter:   4 16:35:25  -134.281989  -3.32  -2.25
iter:   5 16:36:30  -134.270803  -3.91  -2.94
iter:   6 16:37:34  -134.263514c -4.28  -2.99
iter:   7 16:38:38  -134.259878c -4.22  -3.11
iter:   8 16:39:43  -134.258861c -4.66  -3.30
iter:   9 16:40:47  -134.257776c -5.01  -3.38
iter:  10 16:42:13  -134.257344c -4.94  -3.47
iter:  11 16:43:49  -134.257057c -5.27  -3.66
iter:  12 16:45:24  -134.256819c -5.64  -3.62
iter:  13 16:47:12  -134.256658c -5.92  -3.85
iter:  14 16:48:44  -134.256609c -6.06  -3.94
iter:  15 16:50:17  -134.256607c -6.06  -4.03c
iter:  16 16:51:56  -134.256503c -6.40  -4.10c
iter:  17 16:53:36  -134.256544c -6.78  -4.19c
iter:  18 16:55:24  -134.256433c -6.89  -4.23c
iter:  19 16:56:54  -134.256495c -6.86  -4.22c
iter:  20 16:58:23  -134.256476c -7.08  -4.39c
iter:  21 16:59:52  -134.256483c -7.35  -4.46c
iter:  22 17:01:17  -134.256515c -7.14  -4.51c
iter:  23 17:02:54  -134.256499c -7.67c -4.67c

Converged after 23 iterations.

Dipole moment: (-159.648249, -0.008212, 0.034281) |e|*Ang

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

Kinetic:       -234.307962
Potential:      +36.136460
External:        +0.000000
XC:             +68.536241
Entropy (-ST):   -2.545683
Local:           -3.348396
--------------------------
Free energy:   -135.529341
Extrapolated:  -134.256499

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43450    1.43979
  0   350     -0.41471    1.35662
  0   351     -0.39224    1.25491
  0   352     -0.37844    1.18936

  1   349     -0.38312    1.21184
  1   350     -0.37587    1.17693
  1   351     -0.35121    1.05546
  1   352     -0.34209    1.00991


Fermi level: -0.34010

No gap

Forces in eV/Ang:
  0 Pd    0.00047   -0.05464   -0.00160
  1 Pd    0.00397   -0.01700   -0.02991
  2 Pd   -0.02479   -0.03125    0.01893
  3 Au    0.00766    0.01803   -0.04625
  4 Pd   -0.01116   -0.04517    0.02728
  5 Au    0.04192   -0.03140   -0.05394
  6 Pd   -0.02818   -0.04936    0.07773
  7 Pd   -0.06503   -0.01289    0.07968
  8 Au    0.07701    0.01487   -0.03915
  9 Pd   -0.04551    0.02425   -0.04041
 10 Pd   -0.01642    0.00147   -0.02844
 11 Pd    0.07259    0.03018   -0.12758
 12 Pd   -0.06130   -0.02200    0.05964
 13 Au    0.00207   -0.02659    0.09257
 14 Pd    0.08005   -0.02819   -0.07497
 15 Pd    0.09306   -0.03888   -0.02863
 16 Pd    0.04335    0.00462   -0.06583
 17 Au   -0.09053   -0.04441    0.02367
 18 Au   -0.09079    0.00864    0.02922
 19 Pd   -0.09719   -0.00936    0.00717
 20 Pd   -0.06139    0.00289   -0.06010
 21 Pd    0.01515    0.03611   -0.00954
 22 Pd   -0.00275   -0.00542   -0.01075
 23 Pd   -0.03184   -0.01711    0.03972
 24 Pd    0.02175   -0.03373   -0.05331
 25 Pd    0.02007    0.03780    0.03577
 26 Pd    0.02276    0.04815   -0.02598
 27 Pd   -0.08303    0.02998    0.00316
 28 Pd    0.07687    0.00966   -0.02246
 29 Pd   -0.00532   -0.00863    0.01129
 30 Au    0.00468    0.02621    0.03635
 31 Pd    0.07182    0.05065    0.07010
 32 Pd   -0.10324    0.03800    0.02574
 33 Pd   -0.05546    0.03760    0.02763
 34 Pd   -0.02394    0.03083   -0.03744
 35 Pd   -0.05959   -0.02416   -0.00885
 36 Pd    0.07959    0.03612    0.06271
 37 Pd    0.07175   -0.03417    0.05436
 38 Au   -0.03608   -0.06311    0.04645
 39 Pd    0.02320   -0.00497   -0.00904
 40 Pd    0.03399    0.02069   -0.07194
 41 Pd    0.02658    0.02014   -0.08262
 42 Pd    0.03773    0.06756    0.00303
 43 Au    0.00242    0.06266    0.05945
 44 Au    0.05326   -0.01848    0.01515
 45 Pd   -0.00410   -0.04637    0.02757
 46 Pd    0.01816    0.00487    0.03861

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.371340   -0.054410   10.047489    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069386    2.197839   10.090215    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582311    4.067572   10.811802    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.784077    1.803319   10.682184    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284836    3.709440   11.561083    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.501292    1.490935   11.429531    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.936406    3.315633   12.473219    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180408    1.133268   12.463211    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.687110    2.929100   13.269466    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888262    0.713022   13.267166    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393095    2.587670   14.074193    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.554359    0.354483   14.103530    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107753    2.212608   14.909660    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.289506    0.031192   14.930967    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787720    1.831777   15.721895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570421    4.035082   15.752985    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483630    1.457268   16.522174    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.348183    3.664969   16.637596    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.225520    1.099730   17.582630    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.047688    3.290938   17.390718    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916039    0.739998   18.165325    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655830    2.937950   18.168664    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.497360    0.425863   18.937602    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.244902    2.517487   18.947337    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871248    4.410426   10.106960    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671960    6.550896   10.073422    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.172287    8.418661   10.823872    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401075    6.215303   10.815119    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.818796    8.039305   11.557266    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058113    5.874778   11.547464    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.535394    7.700383   12.458757    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.723066    5.513946   12.486814    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.326054    7.314003   13.251442    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507715    5.123148   13.268272    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966113    6.953780   14.083751    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.199944    4.766199   14.079684    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.633747    6.569732   14.929221    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.852730    4.412928   14.923220    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.389373    6.224667   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.215184    8.437887   15.725688    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.118979    5.835537   16.584568    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886953    8.040728   16.505277    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751208    5.469362   17.449478    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.537033    7.681772   17.586629    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.468359    5.116456   18.329272    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.334323    7.295520   18.173319    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.998372    7.051946   18.873279    ( 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 17:05:06  -134.509584  -2.47
iter:   2 17:06:32  -134.698340  -2.97  -2.55
iter:   3 17:07:56  -134.827410c -3.19  -2.44
iter:   4 17:09:23  -134.295796  -3.81  -2.38
iter:   5 17:10:51  -134.293263  -4.44  -3.16
iter:   6 17:12:23  -134.291227c -4.82  -3.22
iter:   7 17:13:53  -134.289430c -4.78  -3.30
iter:   8 17:15:23  -134.288835c -5.04  -3.47
iter:   9 17:16:52  -134.292446c -5.36  -3.61
iter:  10 17:18:23  -134.288526c -5.54  -3.43
iter:  11 17:19:52  -134.288084c -5.66  -3.67
iter:  12 17:21:22  -134.288080c -5.95  -3.89
iter:  13 17:22:51  -134.288001c -6.28  -3.98
iter:  14 17:24:24  -134.287896c -6.42  -4.06c
iter:  15 17:25:57  -134.288045c -6.35  -4.18c
iter:  16 17:27:28  -134.287729c -6.67  -4.16c
iter:  17 17:29:00  -134.287771c -6.98  -4.19c
iter:  18 17:30:30  -134.287769c -7.28  -4.53c
iter:  19 17:32:01  -134.287769c -7.37  -4.58c
iter:  20 17:33:31  -134.287772c -7.70c -4.65c

Converged after 20 iterations.

Dipole moment: (-158.930335, 0.961721, 0.034183) |e|*Ang

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

Kinetic:       -235.105126
Potential:      +36.709614
External:        +0.000000
XC:             +68.706242
Entropy (-ST):   -2.536709
Local:           -3.330147
--------------------------
Free energy:   -135.556126
Extrapolated:  -134.287772

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43967    1.43966
  0   350     -0.42077    1.36036
  0   351     -0.39751    1.25524
  0   352     -0.38326    1.18751

  1   349     -0.38858    1.21302
  1   350     -0.38022    1.17279
  1   351     -0.35376    1.04223
  1   352     -0.34577    1.00230


Fermi level: -0.34531

No gap

Forces in eV/Ang:
  0 Pd   -0.01980   -0.01172   -0.01125
  1 Pd   -0.00623   -0.02218   -0.00231
  2 Pd   -0.00488   -0.01706    0.00228
  3 Au    0.01000    0.01063   -0.01791
  4 Pd   -0.01453   -0.01840    0.03009
  5 Au    0.03872   -0.02775   -0.04558
  6 Pd   -0.00070   -0.00821    0.03179
  7 Pd   -0.02696   -0.01843    0.02115
  8 Au    0.02473    0.02620   -0.01626
  9 Pd   -0.03039    0.00791   -0.02520
 10 Pd    0.00162   -0.00965   -0.01905
 11 Pd    0.03756    0.01398   -0.08303
 12 Pd   -0.02666   -0.00614    0.05821
 13 Au    0.01093   -0.02990    0.04100
 14 Pd    0.05139   -0.00454   -0.04027
 15 Pd    0.02233   -0.05049   -0.02326
 16 Pd   -0.03781    0.00246    0.00176
 17 Au   -0.04789   -0.00798   -0.00159
 18 Au   -0.05540   -0.01280    0.01308
 19 Pd   -0.05297    0.00867   -0.01537
 20 Pd   -0.03439   -0.00248   -0.07887
 21 Pd   -0.01540    0.00905   -0.05737
 22 Pd   -0.00640   -0.00740   -0.03885
 23 Pd    0.00018   -0.01135    0.06400
 24 Pd    0.01322   -0.01043   -0.00848
 25 Pd    0.00150    0.02847    0.02086
 26 Pd    0.02132    0.01782    0.00977
 27 Pd   -0.03597   -0.00359    0.03782
 28 Pd    0.03956    0.00333   -0.01697
 29 Pd    0.00029   -0.00328    0.04352
 30 Au    0.02870    0.00682    0.01891
 31 Pd    0.02253    0.00744    0.02202
 32 Pd   -0.05829    0.01947    0.01006
 33 Pd   -0.03078    0.03465    0.00621
 34 Pd   -0.00024    0.02105   -0.04692
 35 Pd   -0.03119   -0.00514    0.00482
 36 Pd    0.02017    0.02377    0.03491
 37 Pd    0.06334   -0.02584    0.03345
 38 Au    0.03705   -0.03123    0.03393
 39 Pd    0.00980   -0.01700   -0.00173
 40 Pd    0.01615    0.01786   -0.05396
 41 Pd    0.00842    0.04584   -0.02545
 42 Pd    0.02208    0.03612   -0.02003
 43 Au   -0.00544    0.03491    0.04805
 44 Au    0.02988    0.00074    0.00577
 45 Pd    0.00581   -0.01295    0.02263
 46 Pd    0.00674   -0.00660    0.01059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.378013   -0.065957   10.048814    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067455    2.193654   10.095516    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579159    4.064715   10.813476    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.787571    1.803719   10.666921    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280758    3.708670   11.559136    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.508656    1.486854   11.400665    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935646    3.312610   12.484199    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169251    1.131235   12.473783    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694127    2.930611   13.257972    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882787    0.716726   13.256173    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392860    2.587878   14.066179    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563430    0.358364   14.078298    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.100830    2.210397   14.926673    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.293137    0.024839   14.950318    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800188    1.830577   15.708520    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580169    4.027044   15.751853    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483486    1.455879   16.513173    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.341460    3.661887   16.645196    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.214351    1.095869   17.603258    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.040231    3.289862   17.390304    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908313    0.742310   18.146311    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.649533    2.943466   18.156328    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.485481    0.431546   18.925098    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.227827    2.509132   18.955506    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874047    4.407893   10.113148    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673787    6.553500   10.084279    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177462    8.422749   10.823430    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393157    6.214477   10.820286    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.825019    8.040931   11.545384    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055607    5.875160   11.545112    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.537390    7.707424   12.468325    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.726117    5.518202   12.499933    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.312285    7.318092   13.253587    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.501184    5.130929   13.270763    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963401    6.957190   14.071223    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192403    4.765141   14.080355    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.642460    6.574950   14.942550    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866280    4.407592   14.931900    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.391054    6.217589   15.747760    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.216510    8.435317   15.724667    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.124460    5.835096   16.572065    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894661    8.047520   16.488903    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.759098    5.476279   17.454441    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.538593    7.688316   17.614674    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.474377    5.116068   18.341297    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.338013    7.286369   18.174732    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.003615    7.060061   18.865678    ( 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 17:35:36  -134.502923  -2.36
iter:   2 17:36:40  -134.382441  -3.04  -2.58
iter:   3 17:37:44  -134.695602c -3.43  -2.79
iter:   4 17:38:48  -134.314896  -3.81  -2.44
iter:   5 17:39:52  -134.310363  -4.46  -3.10
iter:   6 17:40:56  -134.308602c -4.55  -3.20
iter:   7 17:42:29  -134.307300c -4.78  -3.30
iter:   8 17:44:19  -134.306795c -5.07  -3.45
iter:   9 17:45:54  -134.308914c -5.33  -3.57
iter:  10 17:47:30  -134.307010c -5.39  -3.49
iter:  11 17:49:01  -134.306081c -5.63  -3.54
iter:  12 17:50:35  -134.305908c -5.83  -3.81
iter:  13 17:52:12  -134.305852c -6.22  -3.88
iter:  14 17:53:55  -134.305695c -6.34  -3.96
iter:  15 17:55:35  -134.305950c -6.40  -4.07c
iter:  16 17:57:12  -134.305562c -6.54  -4.03c
iter:  17 17:58:42  -134.305611c -6.82  -4.10c
iter:  18 18:00:10  -134.305579c -6.96  -4.32c
iter:  19 18:01:39  -134.305586c -7.16  -4.40c
iter:  20 18:03:09  -134.305574c -7.34  -4.46c
iter:  21 18:04:39  -134.305646c -7.37  -4.54c
iter:  22 18:06:10  -134.305560c -7.60c -4.53c

Converged after 22 iterations.

Dipole moment: (-158.043202, 2.148163, 0.033310) |e|*Ang

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

Kinetic:       -235.344132
Potential:      +36.868204
External:        +0.000000
XC:             +68.780313
Entropy (-ST):   -2.527620
Local:           -3.346134
--------------------------
Free energy:   -135.569370
Extrapolated:  -134.305560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44527    1.44315
  0   350     -0.42666    1.36539
  0   351     -0.40263    1.25704
  0   352     -0.38806    1.18783

  1   349     -0.39372    1.21502
  1   350     -0.38383    1.16738
  1   351     -0.35579    1.02875
  1   352     -0.34817    0.99065


Fermi level: -0.35004

No gap

Forces in eV/Ang:
  0 Pd   -0.01552    0.00522   -0.02272
  1 Pd   -0.00037   -0.01595    0.02702
  2 Pd    0.00823   -0.00170   -0.01854
  3 Au    0.00490    0.00479    0.00539
  4 Pd    0.00235   -0.00910    0.03970
  5 Au    0.00815   -0.00462   -0.02048
  6 Pd   -0.01115    0.00422    0.01105
  7 Pd    0.02562    0.00540   -0.00463
  8 Au   -0.00531    0.00356   -0.00713
  9 Pd   -0.01058    0.00735    0.01938
 10 Pd    0.00762   -0.02203    0.00524
 11 Pd   -0.00019    0.01305   -0.01749
 12 Pd    0.01143   -0.00281    0.01470
 13 Au   -0.00635   -0.00350    0.01143
 14 Pd   -0.01801   -0.01377   -0.04833
 15 Pd    0.00499    0.00072   -0.02737
 16 Pd   -0.03076    0.00247    0.02616
 17 Au   -0.01978   -0.01071    0.01258
 18 Au   -0.02946    0.00249   -0.00465
 19 Pd   -0.02762    0.02460   -0.02215
 20 Pd   -0.01350   -0.01145   -0.05615
 21 Pd   -0.01223   -0.00119   -0.04395
 22 Pd   -0.02355   -0.00083   -0.01152
 23 Pd    0.01772    0.01286    0.05277
 24 Pd    0.00034    0.00472    0.01907
 25 Pd   -0.00604    0.00842    0.00649
 26 Pd    0.00011   -0.00924    0.02441
 27 Pd    0.00538   -0.01332    0.03865
 28 Pd    0.01462    0.00071   -0.01037
 29 Pd    0.00381   -0.00459    0.06625
 30 Au    0.01618   -0.02288   -0.01353
 31 Pd   -0.00013   -0.00499   -0.01561
 32 Pd    0.01261    0.00124    0.01961
 33 Pd   -0.00816    0.00541    0.02880
 34 Pd    0.01136    0.01289   -0.01301
 35 Pd    0.02052   -0.00210    0.00659
 36 Pd   -0.00683    0.00472    0.01265
 37 Pd    0.00773    0.00401   -0.00026
 38 Au    0.03214   -0.00598    0.00686
 39 Pd    0.01418   -0.01186   -0.02229
 40 Pd    0.03121    0.02635   -0.02065
 41 Pd   -0.01899    0.01847   -0.00912
 42 Pd   -0.00212    0.02299   -0.03337
 43 Au   -0.00355   -0.01394    0.01962
 44 Au    0.00318   -0.00479    0.00066
 45 Pd    0.01726    0.01173    0.03346
 46 Pd   -0.00892   -0.01588   -0.01895

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.378277   -0.069067   10.046325    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066978    2.190679   10.099927    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579114    4.063462   10.811835    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.789244    1.804505   10.663406    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279848    3.707122   11.563378    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.511493    1.485084   11.390302    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934213    3.311824   12.489022    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168639    1.131275   12.477023    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695790    2.931068   13.253367    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880122    0.719109   13.255111    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393502    2.585227   14.064443    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566433    0.361312   14.068369    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.099777    2.209099   14.933604    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.293328    0.022513   14.958079    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801640    1.828486   15.698266    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584324    4.025282   15.748206    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480885    1.455635   16.512987    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.336827    3.659441   16.648981    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.207185    1.095190   17.608187    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.034278    3.292275   17.387718    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904194    0.741798   18.134412    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.646476    2.945249   18.148040    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.479095    0.433212   18.920737    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.224758    2.508309   18.964200    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874819    4.407538   10.116808    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673726    6.555331   10.088042    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179002    8.422915   10.825845    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391332    6.212877   10.826030    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828933    8.041775   11.540774    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.055269    5.874673   11.552186    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.539626    7.707102   12.469864    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727418    5.519074   12.502441    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.309426    7.319537   13.257038    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498087    5.133768   13.275419    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963765    6.959725   14.066168    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192470    4.764558   14.081486    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.644959    6.577232   14.948287    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871197    4.406475   14.934299    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.394560    6.214784   15.752308    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.218200    8.433188   15.721541    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.129578    5.838041   16.565656    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895034    8.051395   16.482333    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761563    5.481308   17.452017    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.539058    7.688513   17.624572    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.476596    5.115284   18.344559    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.340904    7.284866   18.179157    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.004122    7.060469   18.861734    ( 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 18:08:25  -134.555837  -3.04
iter:   2 18:09:51  -138.274975  -2.64  -2.57
iter:   3 18:11:20  -134.324680  -3.03  -1.96
iter:   4 18:12:48  -134.316437  -4.02  -3.12
iter:   5 18:14:16  -134.312296c -4.99  -3.34
iter:   6 18:15:47  -134.311118c -5.27  -3.44
iter:   7 18:17:21  -134.310857c -5.44  -3.60
iter:   8 18:18:49  -134.310457c -5.56  -3.74
iter:   9 18:20:20  -134.310446c -6.02  -3.92
iter:  10 18:21:49  -134.310259c -6.07  -4.02c
iter:  11 18:23:20  -134.310301c -6.24  -4.17c
iter:  12 18:24:49  -134.310194c -6.76  -4.33c
iter:  13 18:26:18  -134.310164c -6.94  -4.37c
iter:  14 18:27:49  -134.310216c -7.13  -4.47c
iter:  15 18:29:15  -134.310162c -7.23  -4.60c
iter:  16 18:30:41  -134.310185c -7.48c -4.71c

Converged after 16 iterations.

Dipole moment: (-157.851090, 2.516288, 0.035081) |e|*Ang

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

Kinetic:       -235.267406
Potential:      +36.811074
External:        +0.000000
XC:             +68.744366
Entropy (-ST):   -2.524698
Local:           -3.335870
--------------------------
Free energy:   -135.572535
Extrapolated:  -134.310185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44537    1.44295
  0   350     -0.42749    1.36834
  0   351     -0.40302    1.25819
  0   352     -0.38817    1.18767

  1   349     -0.39407    1.21598
  1   350     -0.38335    1.16431
  1   351     -0.35545    1.02628
  1   352     -0.34747    0.98640


Fermi level: -0.35019

No gap

Forces in eV/Ang:
  0 Pd   -0.00394    0.00718   -0.01024
  1 Pd    0.00482   -0.00243    0.02212
  2 Pd    0.01727    0.01122   -0.01332
  3 Au   -0.00404   -0.00403    0.01450
  4 Pd    0.00405   -0.00021    0.03276
  5 Au    0.00289    0.00112   -0.00348
  6 Pd    0.00036    0.01124   -0.01035
  7 Pd    0.02524   -0.00529   -0.01396
  8 Au   -0.00905    0.00286   -0.01430
  9 Pd    0.00883   -0.00683    0.01210
 10 Pd    0.00879   -0.01348    0.01659
 11 Pd   -0.00975   -0.00726    0.02112
 12 Pd    0.01083    0.00385   -0.02051
 13 Au   -0.01255    0.00246   -0.01684
 14 Pd   -0.03403    0.00545   -0.00757
 15 Pd   -0.01934    0.01659   -0.01659
 16 Pd   -0.01969    0.00149    0.03281
 17 Au    0.00388    0.00656    0.00547
 18 Au   -0.00287   -0.00039   -0.00940
 19 Pd    0.00744    0.01765   -0.01841
 20 Pd   -0.00055   -0.00227   -0.02730
 21 Pd   -0.00101   -0.00681   -0.03457
 22 Pd   -0.01385    0.00296   -0.00166
 23 Pd    0.00711    0.01522    0.02203
 24 Pd   -0.01281    0.00906    0.01871
 25 Pd   -0.00388   -0.00830   -0.01495
 26 Pd   -0.00943   -0.01989    0.02650
 27 Pd    0.02391   -0.01015    0.02541
 28 Pd   -0.01217    0.00199    0.00567
 29 Pd    0.00913   -0.00256    0.04792
 30 Au    0.01144   -0.00922   -0.01026
 31 Pd   -0.00729   -0.01008   -0.02593
 32 Pd    0.03304   -0.00806    0.01179
 33 Pd    0.01389   -0.01872    0.01075
 34 Pd    0.02559    0.00491    0.00553
 35 Pd    0.02750   -0.00283    0.01797
 36 Pd   -0.02019    0.00246   -0.02438
 37 Pd   -0.01896    0.01679   -0.02974
 38 Au    0.02427    0.01198    0.00629
 39 Pd   -0.00913   -0.00847   -0.01333
 40 Pd   -0.00036    0.01189    0.00136
 41 Pd   -0.01263   -0.00089    0.01186
 42 Pd   -0.00876   -0.00504   -0.02927
 43 Au   -0.00605   -0.02083    0.00608
 44 Au   -0.01174   -0.00466   -0.00229
 45 Pd    0.00332    0.02060    0.00734
 46 Pd   -0.00941   -0.01410   -0.01830

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    45.258    45.257   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    208.484   208.484   1.4% ||
Hamiltonian:                                26.740     0.135   0.0% |
 Atomic:                                     3.132     2.075   0.0% |
  XC Correction:                             1.057     1.057   0.0% |
 Calculate atomic Hamiltonians:             16.881    16.881   0.1% |
 Communicate:                                0.061     0.061   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.078     0.078   0.0% |
 XC 3D grid:                                 6.452     6.452   0.0% |
LCAO initialization:                       138.430     0.485   0.0% |
 LCAO eigensolver:                           7.780     0.004   0.0% |
  Calculate projections:                     0.104     0.104   0.0% |
  DenseAtomicCorrection:                     0.068     0.068   0.0% |
  Distribute overlap matrix:                 0.023     0.023   0.0% |
  Orbital Layouts:                           0.840     0.840   0.0% |
  Potential matrix:                          6.640     6.640   0.0% |
  Sum over cells:                            0.100     0.100   0.0% |
 LCAO to grid:                             128.413   128.413   0.8% |
 Set positions (LCAO WFS):                   1.753     0.323   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.986     0.986   0.0% |
  ST tci:                                    0.338     0.338   0.0% |
  mktci:                                     0.103     0.103   0.0% |
PWDescriptor:                                1.150     1.150   0.0% |
Redistribute:                                0.074     0.074   0.0% |
SCF-cycle:                               14655.685   733.011   4.8% |-|
 Davidson:                               12030.159  2194.174  14.5% |-----|
  Apply H:                                1276.725  1248.736   8.2% |--|
   HMM T:                                   27.990    27.990   0.2% |
  Subspace diag:                          2083.326     0.064   0.0% |
   calc_h_matrix:                         1574.499   335.527   2.2% ||
    Apply H:                              1238.973  1209.872   8.0% |--|
     HMM T:                                 29.101    29.101   0.2% |
   diagonalize:                             38.665    38.665   0.3% |
   rotate_psi:                             470.098   470.098   3.1% ||
  calc. matrices:                         4467.103  1962.024  13.0% |----|
   Apply H:                               2505.078  2448.942  16.2% |-----|
    HMM T:                                  56.136    56.136   0.4% |
  diagonalize:                            1186.594  1186.594   7.8% |--|
  rotate_psi:                              822.237   822.237   5.4% |-|
 Density:                                 1199.238     0.014   0.0% |
  Atomic density matrices:                   6.199     6.199   0.0% |
  Mix:                                     470.652   470.652   3.1% ||
  Multipole moments:                         0.175     0.175   0.0% |
  Pseudo density:                          722.198   722.186   4.8% |-|
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                              652.238     3.458   0.0% |
  Atomic:                                  138.188   114.437   0.8% |
   XC Correction:                           23.751    23.751   0.2% |
  Calculate atomic Hamiltonians:           362.811   362.811   2.4% ||
  Communicate:                               1.035     1.035   0.0% |
  Poisson:                                   1.863     1.863   0.0% |
  XC 3D grid:                              144.884   144.884   1.0% |
 Orthonormalize:                            41.039     0.005   0.0% |
  calc_s_matrix:                             6.983     6.983   0.0% |
  inverse-cholesky:                          0.607     0.607   0.0% |
  projections:                              24.018    24.018   0.2% |
  rotate_psi_s:                              9.426     9.426   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      66.126    66.126   0.4% |
-------------------------------------------------------------------
Total:                                             15141.949 100.0%

Memory usage: 1.33 GiB
Date: Wed Mar 22 18:31:05 2023
