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

User:   lacmarco@node420.cluster
Date:   Wed Mar 22 17:27:53 2023
Arch:   x86_64
Pid:    31673
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: 226.65 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                 
                                        Pd        
                   Au             Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Au             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PAu    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 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 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 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 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 17:32:04  -174.029239
iter:   2 17:33:36  -163.699635  -1.29  -1.20
iter:   3 17:35:14  -166.757871  -1.58  -1.26
iter:   4 17:37:02  -168.092084  -1.24  -1.25
iter:   5 17:38:50  -151.127654  -0.73  -1.28
iter:   6 17:40:24  -144.427214  -1.38  -1.60
iter:   7 17:41:50  -137.799525  -1.82  -1.77
iter:   8 17:43:24  -136.030092  -2.09  -1.82
iter:   9 17:45:10  -135.409944  -2.26  -1.92
iter:  10 17:46:47  -134.939718  -2.51  -2.00
iter:  11 17:48:46  -134.510420  -2.89  -2.09
iter:  12 17:50:36  -134.467795  -3.03  -2.17
iter:  13 17:52:18  -134.357645c -3.12  -2.25
iter:  14 17:53:47  -134.189329c -3.00  -2.30
iter:  15 17:55:17  -134.109830c -3.28  -2.44
iter:  16 17:56:49  -134.269481c -3.67  -2.62
iter:  17 17:58:26  -134.086054c -3.95  -2.51
iter:  18 18:00:07  -134.061896c -3.87  -2.74
iter:  19 18:01:56  -134.060607c -4.11  -2.95
iter:  20 18:03:59  -134.060436c -4.59  -3.07
iter:  21 18:05:40  -134.059254c -4.96  -3.14
iter:  22 18:07:19  -134.059671c -4.69  -3.24
iter:  23 18:09:14  -134.062858c -5.30  -3.34
iter:  24 18:11:12  -134.057767c -5.35  -3.28
iter:  25 18:13:04  -134.058194c -5.51  -3.51
iter:  26 18:14:40  -134.057700c -5.66  -3.58
iter:  27 18:16:13  -134.057647c -5.97  -3.71
iter:  28 18:17:48  -134.057470c -6.21  -3.89
iter:  29 18:19:33  -134.057427c -6.03  -4.06c
iter:  30 18:21:30  -134.057191c -6.89  -4.18c
iter:  31 18:23:30  -134.057373c -7.22  -4.15c
iter:  32 18:25:17  -134.057266c -7.08  -4.38c
iter:  33 18:26:56  -134.057303c -6.89  -4.42c
iter:  34 18:28:37  -134.057295c -7.61c -4.68c

Converged after 34 iterations.

Dipole moment: (-157.089150, 0.548485, -0.024730) |e|*Ang

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

Kinetic:       -225.378133
Potential:      +28.209505
External:        +0.000000
XC:             +67.769039
Entropy (-ST):   -2.587469
Local:           -3.363971
--------------------------
Free energy:   -135.351030
Extrapolated:  -134.057295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44814    1.50997
  0   350     -0.43256    1.45006
  0   351     -0.40786    1.34634
  0   352     -0.37983    1.21762

  1   349     -0.37749    1.20643
  1   350     -0.35878    1.11539
  1   351     -0.34985    1.07114
  1   352     -0.33288    0.98638


Fermi level: -0.33560

No gap

Forces in eV/Ang:
  0 Pd    0.16952   -0.09544    0.31463
  1 Pd    0.10928   -0.04635    0.49945
  2 Pd   -0.07611    0.15363    0.09753
  3 Pd   -0.23792    0.19634   -0.01107
  4 Pd    0.06966    0.13081   -0.23587
  5 Au    0.17577    0.28408   -0.83366
  6 Pd   -0.04794    0.04220   -0.07208
  7 Pd    0.08398    0.19461   -0.05785
  8 Pd   -0.11315    0.21372    0.06797
  9 Pd   -0.18530    0.22186    0.07095
 10 Pd    0.13020    0.19611    0.15421
 11 Au    0.00325    0.32135    0.27028
 12 Pd    0.03435    0.13267   -0.25180
 13 Pd    0.13840    0.14380   -0.09870
 14 Pd   -0.09600    0.37665   -0.21513
 15 Pd   -0.05716   -0.18222   -0.19126
 16 Pd    0.06321    0.07959    0.00999
 17 Pd    0.23646    0.20334   -0.03383
 18 Au   -0.02346   -0.02259    0.48255
 19 Pd    0.14822    0.24399   -0.05253
 20 Au   -0.04287    0.16300    0.52662
 21 Pd   -0.11759    0.07390   -0.09021
 22 Pd   -0.01634    0.03526   -0.21774
 23 Au   -0.17587   -0.06289   -0.00141
 24 Pd    0.05808   -0.11477    0.48161
 25 Pd    0.16260   -0.15637    0.37337
 26 Pd   -0.12524    0.11394   -0.04387
 27 Pd   -0.07420   -0.05822    0.03430
 28 Au   -0.21895   -0.23126   -0.85055
 29 Pd   -0.02542   -0.19048   -0.34838
 30 Pd    0.13964   -0.13925   -0.30683
 31 Pd   -0.04873   -0.19658   -0.17918
 32 Au    0.03342   -0.03696   -0.00782
 33 Pd    0.03469   -0.23875   -0.08609
 34 Pd   -0.22914   -0.28379    0.02151
 35 Pd    0.07809   -0.16123    0.15720
 36 Au    0.19140   -0.33262   -0.11114
 37 Pd   -0.17218   -0.15836   -0.09335
 38 Pd    0.19162   -0.04168    0.08692
 39 Pd   -0.13696   -0.06467   -0.17451
 40 Pd   -0.11621   -0.29102    0.26574
 41 Au   -0.00688   -0.19967    0.33924
 42 Pd   -0.18666   -0.23291    0.33887
 43 Pd    0.14732   -0.07928    0.38883
 44 Au    0.06579    0.22298    0.22365
 45 Pd    0.04080   -0.19637   -0.19531
 46 Pd    0.02905    0.06893   -0.41633

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297837   -0.009544   10.031463    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087000    2.194010   10.049945    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.580495    4.046212   10.829140    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769129    1.851838   10.818280    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287852    3.677489   11.615186    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.503277    1.494171   11.555407    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968871    3.302187   12.450952    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186877    1.118783   12.452374    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679198    2.952898   13.284343    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876798    0.755067   13.284642    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.396313    2.584697   14.112354    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588431    0.398576   14.123961    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079507    2.211912   14.891140    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294726    0.014380   14.906450    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783320    1.869870   15.714193    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582390    4.012627   15.716580    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492020    1.473723   16.556092    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304532    3.684742   16.551710    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.176133    1.097064   17.422734    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988487    3.322367   17.369227    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.891040    0.749181   18.246528    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678755    2.938917   18.184846    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586472    0.369966   18.991479    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.365706    2.558797   19.013111    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877066    4.385813   10.048161    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682705    6.580298   10.037337    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165955    8.439533   10.815000    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375873    6.223673   10.822817    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.849363    8.038572   11.553718    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073530    5.844005   11.603936    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.578001    7.681332   12.427476    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763978    5.476955   12.440241    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.284228    7.325121   13.276765    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489169    5.106297   13.268937    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.950751    6.933997   14.099084    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186288    4.747608   14.112653    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.685585    6.562673   14.905206    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854040    4.381454   14.906985    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.402455    6.225326   15.744398    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164783    8.421672   15.718255    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064451    5.833951   16.581667    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.870570    8.041732   16.589017    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.750185    5.473322   17.408367    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578769    7.687329   17.413363    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.492278    5.152470   18.216232    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284966    7.309180   18.174335    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.976570    6.969269   18.971620    ( 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 18:31:12  -145.189703  -1.34
iter:   2 18:32:46  -185.095484  -1.08  -1.74
iter:   3 18:34:22  -139.382047  -1.65  -1.42
iter:   4 18:36:18  -135.201204  -2.15  -1.97
iter:   5 18:38:06  -134.803987  -2.91  -2.35
iter:   6 18:39:54  -134.825441  -2.93  -2.45
iter:   7 18:41:35  -134.568093c -3.48  -2.36
iter:   8 18:43:12  -134.485547c -3.45  -2.61
iter:   9 18:44:49  -134.451752c -3.92  -2.74
iter:  10 18:46:21  -134.460604c -4.14  -2.90
iter:  11 18:47:58  -134.445158c -4.57  -2.92
iter:  12 18:49:44  -134.446162c -4.83  -3.06
iter:  13 18:51:27  -134.448469c -4.65  -3.11
iter:  14 18:53:11  -134.440551c -4.72  -3.08
iter:  15 18:54:51  -134.440403c -5.01  -3.36
iter:  16 18:56:40  -134.440982c -5.38  -3.37
iter:  17 18:58:16  -134.440472c -5.54  -3.50
iter:  18 18:59:47  -134.439483c -5.50  -3.42
iter:  19 19:01:20  -134.439409c -5.67  -3.72
iter:  20 19:02:58  -134.439240c -5.76  -3.70
iter:  21 19:04:30  -134.438888c -6.24  -3.87
iter:  22 19:06:12  -134.439487c -6.09  -3.97
iter:  23 19:07:42  -134.438831c -6.50  -3.95
iter:  24 19:09:12  -134.439044c -6.68  -4.10c
iter:  25 19:10:49  -134.438968c -6.95  -4.15c
iter:  26 19:12:22  -134.438992c -7.21  -4.27c
iter:  27 19:13:58  -134.438915c -7.13  -4.32c
iter:  28 19:15:42  -134.439023c -7.31  -4.43c
iter:  29 19:17:22  -134.438884c -7.34  -4.50c
iter:  30 19:19:00  -134.438992c -7.71c -4.46c

Converged after 30 iterations.

Dipole moment: (-153.534199, -0.008879, -0.026373) |e|*Ang

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

Kinetic:       -232.061889
Potential:      +33.736622
External:        +0.000000
XC:             +68.545842
Entropy (-ST):   -2.582728
Local:           -3.368203
--------------------------
Free energy:   -135.730356
Extrapolated:  -134.438992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45436    1.49842
  0   350     -0.43959    1.44089
  0   351     -0.41949    1.35648
  0   352     -0.38379    1.19194

  1   349     -0.38661    1.20549
  1   350     -0.36361    1.09320
  1   351     -0.35536    1.05215
  1   352     -0.33856    0.96822


Fermi level: -0.34492

No gap

Forces in eV/Ang:
  0 Pd    0.15364   -0.08978    0.10291
  1 Pd    0.02786   -0.00783    0.23078
  2 Pd    0.00564    0.03681    0.01326
  3 Pd   -0.01185    0.02624    0.06671
  4 Pd    0.02017    0.11482   -0.14528
  5 Au   -0.08559    0.05218   -0.30348
  6 Pd   -0.07358    0.08646    0.07036
  7 Pd   -0.09525    0.08391    0.07454
  8 Pd    0.04365   -0.01769   -0.11980
  9 Pd    0.08365   -0.02809   -0.04687
 10 Pd    0.03432    0.02369   -0.09128
 11 Au   -0.02215   -0.08215   -0.23179
 12 Pd   -0.04875   -0.01981    0.05645
 13 Pd   -0.00134    0.04298   -0.01319
 14 Pd   -0.11560   -0.02272    0.07233
 15 Pd    0.04391   -0.00831    0.05584
 16 Pd    0.08527    0.01141    0.03242
 17 Pd    0.06685   -0.00625    0.12914
 18 Au    0.09975    0.03948    0.21208
 19 Pd    0.03465   -0.01378    0.01067
 20 Au   -0.09738    0.14795    0.17134
 21 Pd   -0.02271    0.06205   -0.06147
 22 Pd    0.00191    0.06515   -0.08897
 23 Au   -0.17424    0.04986   -0.01848
 24 Pd    0.02373   -0.06205    0.18508
 25 Pd    0.13585   -0.12892    0.10165
 26 Pd   -0.05695   -0.00480    0.00893
 27 Pd    0.06282   -0.06978   -0.00565
 28 Au   -0.06773    0.08324   -0.24965
 29 Pd   -0.11344   -0.05434   -0.19798
 30 Pd   -0.14035    0.09663    0.04820
 31 Pd   -0.09189    0.04913    0.07865
 32 Au    0.00515   -0.09532   -0.09670
 33 Pd    0.11821   -0.08481   -0.03457
 34 Pd    0.07151   -0.01753   -0.04938
 35 Pd    0.00295   -0.00580   -0.04476
 36 Au   -0.00384    0.02517   -0.00362
 37 Pd   -0.07257    0.06109   -0.03798
 38 Pd    0.00375   -0.04744   -0.02587
 39 Pd    0.05775    0.09670    0.07597
 40 Pd   -0.01000   -0.11374    0.12312
 41 Au   -0.00055   -0.04321   -0.16208
 42 Pd    0.02825   -0.12576    0.13124
 43 Pd    0.02729   -0.04534    0.12427
 44 Au   -0.01199   -0.02347    0.08745
 45 Pd    0.11602   -0.04370   -0.09570
 46 Pd   -0.03747    0.00938   -0.12839

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320541   -0.022735   10.050912    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092774    2.192058   10.089213    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579592    4.054036   10.832848    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.762634    1.859247   10.826352    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.291833    3.694544   11.592123    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.496329    1.506660   11.500038    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958699    3.313841   12.458190    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176791    1.133335   12.460434    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682246    2.955205   13.270862    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883303    0.756251   13.280304    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403332    2.591783   14.104244    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.585742    0.395127   14.100807    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074163    2.212244   14.892855    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297479    0.022765   14.902726    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766903    1.874987   15.718659    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586651    4.007749   15.719497    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503970    1.476822   16.560339    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317843    3.688253   16.567073    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.188056    1.101502   17.459318    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995928    3.325799   17.369447    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.878012    0.771039   18.278969    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673446    2.948201   18.175290    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586366    0.378821   18.975809    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.340303    2.563678   19.010781    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881246    4.375667   10.081363    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703048    6.560950   10.057868    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156223    8.441339   10.815186    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382128    6.213758   10.822837    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.836312    8.044057   11.504694    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058870    5.833222   11.571938    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.563474    7.690426   12.427004    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751511    5.478924   12.446253    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285574    7.312475   13.264561    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504617    5.090701   13.262817    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954820    6.925828   14.093390    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188302    4.743484   14.110396    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.689145    6.558789   14.902411    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.841374    4.385719   14.900287    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.406964    6.218541   15.743012    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169083    8.432346   15.724032    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.060755    5.813651   16.602602    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.870356    8.032141   16.575996    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.749764    5.452751   17.431855    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585275    7.680011   17.437037    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.492174    5.154252   18.231836    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.300271    7.299597   18.158301    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.972518    6.971890   18.946852    ( 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 19:21:17  -137.386613  -1.86
iter:   2 19:22:48  -151.973492  -1.67  -2.03
iter:   3 19:24:21  -135.813120  -2.16  -1.68
iter:   4 19:25:55  -134.636739  -2.73  -2.26
iter:   5 19:27:28  -134.597632  -3.51  -2.72
iter:   6 19:29:03  -134.571061c -3.72  -2.79
iter:   7 19:31:00  -134.571804c -4.39  -3.00
iter:   8 19:32:59  -134.558503c -4.33  -2.96
iter:   9 19:34:40  -134.559929c -4.79  -3.17
iter:  10 19:36:13  -134.554671c -4.99  -3.19
iter:  11 19:38:01  -134.554090c -4.94  -3.37
iter:  12 19:39:50  -134.553773c -5.19  -3.51
iter:  13 19:41:34  -134.553890c -5.74  -3.60
iter:  14 19:43:10  -134.553523c -5.78  -3.69
iter:  15 19:44:46  -134.554396c -5.55  -3.80
iter:  16 19:46:22  -134.553272c -6.19  -3.76
iter:  17 19:48:18  -134.553369c -6.44  -3.90
iter:  18 19:50:04  -134.553218c -6.56  -4.07c
iter:  19 19:51:57  -134.553191c -6.50  -4.11c
iter:  20 19:53:31  -134.553023c -6.83  -4.24c
iter:  21 19:55:06  -134.553089c -7.18  -4.42c
iter:  22 19:56:56  -134.552950c -7.01  -4.45c
iter:  23 19:58:36  -134.553067c -7.48c -4.38c

Converged after 23 iterations.

Dipole moment: (-152.374726, 0.652540, -0.025974) |e|*Ang

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

Kinetic:       -233.390034
Potential:      +34.709793
External:        +0.000000
XC:             +68.766509
Entropy (-ST):   -2.570415
Local:           -3.354127
--------------------------
Free energy:   -135.838274
Extrapolated:  -134.553067

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46333    1.49876
  0   350     -0.44621    1.43175
  0   351     -0.42958    1.36176
  0   352     -0.39066    1.18227

  1   349     -0.39505    1.20339
  1   350     -0.37085    1.08508
  1   351     -0.36252    1.04359
  1   352     -0.34382    0.95018


Fermi level: -0.35380

No gap

Forces in eV/Ang:
  0 Pd    0.08481   -0.07397    0.02455
  1 Pd   -0.00374   -0.00123    0.05998
  2 Pd    0.02587    0.00082   -0.02537
  3 Pd    0.01717   -0.02295    0.02536
  4 Pd   -0.03413   -0.00538   -0.10223
  5 Au   -0.02492   -0.00324   -0.14691
  6 Pd   -0.03854    0.01843    0.16659
  7 Pd   -0.09485   -0.00632    0.11272
  8 Pd    0.03913   -0.03990    0.00127
  9 Pd    0.00740   -0.06017   -0.02014
 10 Pd   -0.04830   -0.05290   -0.07345
 11 Au   -0.00207    0.00364   -0.13405
 12 Pd   -0.03640   -0.03869    0.09888
 13 Pd   -0.00746   -0.02165    0.06530
 14 Pd    0.03515   -0.08885    0.00600
 15 Pd    0.02374    0.01111    0.00565
 16 Pd    0.03636   -0.06926   -0.11761
 17 Pd   -0.01842   -0.06714    0.08774
 18 Au   -0.01273    0.00894    0.09523
 19 Pd   -0.01634   -0.04790    0.03824
 20 Au    0.04179    0.02724    0.08666
 21 Pd   -0.01019   -0.01141   -0.01176
 22 Pd   -0.06334    0.01849   -0.07774
 23 Au   -0.08815    0.05460    0.03799
 24 Pd    0.01898   -0.01902    0.01679
 25 Pd    0.08071   -0.06434    0.01501
 26 Pd    0.00112   -0.02800    0.02013
 27 Pd    0.02789   -0.01620   -0.03910
 28 Au   -0.02358    0.01872   -0.12450
 29 Pd   -0.02616    0.06479   -0.10961
 30 Pd   -0.08623    0.06625    0.09283
 31 Pd   -0.03483    0.11396    0.11041
 32 Au   -0.00022    0.02712    0.01809
 33 Pd   -0.00450    0.03629    0.01651
 34 Pd   -0.00138    0.04458   -0.07742
 35 Pd   -0.01417    0.04181   -0.02092
 36 Au    0.03714    0.02080    0.06080
 37 Pd    0.04007    0.03725    0.03451
 38 Pd   -0.02770   -0.00223   -0.04638
 39 Pd    0.03276    0.02613    0.01332
 40 Pd    0.03741   -0.01092   -0.02624
 41 Au    0.01899    0.04130   -0.13614
 42 Pd    0.05704    0.02762    0.00810
 43 Pd    0.00221   -0.00350    0.00218
 44 Au    0.00731   -0.00732    0.03201
 45 Pd    0.05338    0.00496   -0.03314
 46 Pd   -0.01023    0.04817   -0.03231

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.341852   -0.038630   10.064138    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095293    2.190744   10.115902    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582176    4.058356   10.831468    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760387    1.860492   10.832448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288973    3.700663   11.567459    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.492484    1.513334   11.452011    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949385    3.320674   12.483634    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160878    1.139230   12.478557    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687583    2.952582   13.267499    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884384    0.750446   13.276813    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400077    2.588620   14.092816    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.584622    0.398119   14.077161    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067610    2.208264   14.904813    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298821    0.023925   14.909824    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765650    1.868035   15.718556    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590787    4.005766   15.719116    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513708    1.468744   16.544907    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322068    3.681984   16.584205    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.189769    1.103952   17.490028    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997599    3.322720   17.374428    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.879384    0.783734   18.307616    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668984    2.950343   18.169550    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577049    0.384692   18.957224    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.317583    2.572381   19.015481    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885951    4.368423   10.099714    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.722939    6.543797   10.070721    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.151889    8.439157   10.817651    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387307    6.207621   10.817606    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.826330    8.045928   11.461724    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050153    5.836977   11.542115    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548001    7.701298   12.436784    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741988    5.493743   12.462044    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286343    7.311926   13.263180    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509283    5.088290   13.262280    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953375    6.926476   14.080690    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187776    4.746386   14.108416    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.697741    6.556845   14.909021    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.841179    4.390672   14.902073    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.406551    6.215593   15.736870    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173641    8.438786   15.725850    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.063661    5.802376   16.608460    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.872939    8.032798   16.556048    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.755753    5.447572   17.444273    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589304    7.676294   17.449219    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.493921    5.156245   18.243897    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.313275    7.295073   18.146256    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.970078    6.980413   18.929686    ( 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 20:01:08  -134.870931  -2.20
iter:   2 20:02:59  -135.359241  -2.74  -2.52
iter:   3 20:04:35  -135.086658  -3.03  -2.34
iter:   4 20:06:15  -134.618593  -3.65  -2.41
iter:   5 20:08:04  -134.616080  -4.24  -3.07
iter:   6 20:09:51  -134.611996c -4.51  -3.12
iter:   7 20:11:31  -134.608878c -4.47  -3.22
iter:   8 20:13:08  -134.607987c -4.89  -3.42
iter:   9 20:14:54  -134.607936c -5.15  -3.57
iter:  10 20:16:34  -134.608593c -5.28  -3.65
iter:  11 20:18:12  -134.608114c -5.61  -3.74
iter:  12 20:20:06  -134.607915c -5.83  -3.59
iter:  13 20:21:55  -134.607758c -6.03  -3.90
iter:  14 20:23:30  -134.607640c -6.08  -4.02c
iter:  15 20:25:06  -134.607605c -6.44  -4.17c
iter:  16 20:26:42  -134.607525c -6.73  -4.24c
iter:  17 20:28:30  -134.607349c -6.65  -4.28c
iter:  18 20:30:23  -134.607625c -6.97  -4.17c
iter:  19 20:31:59  -134.607466c -7.17  -4.27c
iter:  20 20:33:35  -134.607460c -7.22  -4.47c
iter:  21 20:35:24  -134.607488c -7.48c -4.62c

Converged after 21 iterations.

Dipole moment: (-152.132152, 1.621825, -0.024639) |e|*Ang

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

Kinetic:       -234.737746
Potential:      +35.744289
External:        +0.000000
XC:             +69.000728
Entropy (-ST):   -2.557659
Local:           -3.335929
--------------------------
Free energy:   -135.886317
Extrapolated:  -134.607488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47239    1.49629
  0   350     -0.45332    1.42109
  0   351     -0.43888    1.35994
  0   352     -0.39937    1.17737

  1   349     -0.40362    1.19785
  1   350     -0.38050    1.08468
  1   351     -0.37267    1.04571
  1   352     -0.34982    0.93162


Fermi level: -0.36352

No gap

Forces in eV/Ang:
  0 Pd    0.01017   -0.03673   -0.00446
  1 Pd   -0.00359   -0.00512    0.01252
  2 Pd   -0.00301   -0.02458    0.00087
  3 Pd    0.00177   -0.01174    0.01615
  4 Pd   -0.02420   -0.04027   -0.01422
  5 Au    0.01411   -0.05548   -0.06003
  6 Pd    0.00222   -0.00587    0.08078
  7 Pd   -0.03913   -0.03499    0.04705
  8 Pd   -0.00693    0.00963    0.00214
  9 Pd   -0.03360   -0.01476   -0.00645
 10 Pd   -0.03258   -0.00418   -0.03688
 11 Au   -0.00363   -0.02068   -0.09927
 12 Pd   -0.01446   -0.00771    0.10467
 13 Pd   -0.00288   -0.04598    0.08575
 14 Pd    0.05150   -0.04862   -0.00531
 15 Pd    0.02773   -0.01198    0.01126
 16 Pd    0.01583   -0.02661   -0.05392
 17 Pd   -0.05745   -0.04136    0.01210
 18 Au   -0.03171   -0.02316    0.04758
 19 Pd   -0.01093   -0.03997    0.03050
 20 Au    0.00783   -0.02730   -0.00864
 21 Pd    0.01361   -0.01956   -0.01862
 22 Pd   -0.02215   -0.00354   -0.05459
 23 Au   -0.04038    0.00280    0.02807
 24 Pd    0.01129    0.00011    0.00808
 25 Pd    0.01524    0.00223   -0.01494
 26 Pd    0.01970   -0.00394    0.01862
 27 Pd    0.00601    0.01675   -0.00521
 28 Au    0.05032   -0.00841   -0.04942
 29 Pd    0.02333    0.03944   -0.02292
 30 Pd   -0.01096    0.02394    0.03747
 31 Pd    0.00732    0.03851    0.03003
 32 Au   -0.04609    0.04224    0.01195
 33 Pd   -0.03887    0.06278   -0.01031
 34 Pd   -0.00321    0.05571   -0.04761
 35 Pd   -0.03743    0.01082    0.00127
 36 Au   -0.00715    0.04638    0.06443
 37 Pd    0.05947   -0.00510    0.08689
 38 Pd    0.01697   -0.01313    0.01200
 39 Pd    0.00484   -0.00961    0.02847
 40 Pd    0.04363    0.03386   -0.09450
 41 Au    0.00307    0.02193   -0.07522
 42 Pd    0.02926    0.08110   -0.03902
 43 Pd   -0.00194    0.01628   -0.02923
 44 Au    0.01794    0.01750   -0.01738
 45 Pd   -0.00190    0.03030   -0.00537
 46 Pd    0.02378    0.03959    0.00058

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351687   -0.049484   10.069931    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096399    2.189351   10.130275    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582072    4.057326   10.831974    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758689    1.860575   10.837172    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285587    3.699002   11.556051    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493071    1.509460   11.423026    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946050    3.323084   12.501755    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150517    1.138085   12.490356    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688005    2.954115   13.265427    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.880333    0.747686   13.274692    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395962    2.588666   14.084264    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.583510    0.396274   14.055316    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063422    2.206600   14.921913    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299427    0.019199   14.922791    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770209    1.861147   15.717844    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.596061    4.002550   15.720512    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519933    1.463687   16.534257    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.317325    3.675648   16.591878    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.187221    1.101814   17.509878    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997785    3.317428   17.379782    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.879027    0.786150   18.318686    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668856    2.949492   18.164130    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571676    0.386821   18.942616    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.302825    2.575324   19.020224    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889330    4.365128   10.110655    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.732824    6.537152   10.075241    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.152055    8.438594   10.820760    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390007    6.207083   10.815714    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.828777    8.045346   11.436203    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049389    5.841540   11.526839    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541247    7.708072   12.443554    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.739019    5.502440   12.470350    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280335    7.315987   13.262932    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507032    5.093911   13.259715    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.952551    6.932685   14.070322    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182865    4.747671   14.108210    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.699713    6.561564   14.918978    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.847403    4.391307   14.913562    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.409868    6.212080   15.737115    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175627    8.440196   15.730586    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.069699    5.801106   16.599978    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.873940    8.034306   16.539918    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.760767    5.454468   17.445619    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591187    7.676551   17.452022    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.496992    5.159935   18.246892    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.318178    7.296523   18.140098    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.972370    6.988485   18.921481    ( 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 20:38:11  -134.801059  -2.56
iter:   2 20:40:12  -135.776040  -2.89  -2.62
iter:   3 20:41:49  -134.772726  -3.21  -2.25
iter:   4 20:43:40  -134.635677  -3.99  -2.68
iter:   5 20:45:23  -134.632792c -4.53  -3.23
iter:   6 20:46:55  -134.632353c -4.75  -3.28
iter:   7 20:48:31  -134.630151c -4.93  -3.39
iter:   8 20:50:11  -134.629766c -5.30  -3.56
iter:   9 20:51:49  -134.632196c -5.39  -3.66
iter:  10 20:53:47  -134.629786c -5.63  -3.55
iter:  11 20:55:22  -134.629324c -5.94  -3.68
iter:  12 20:57:01  -134.629736c -5.95  -3.88
iter:  13 20:58:34  -134.629427c -6.33  -3.93
iter:  14 21:00:10  -134.629387c -6.59  -4.06c
iter:  15 21:01:46  -134.629586c -6.67  -4.14c
iter:  16 21:03:37  -134.629243c -6.73  -4.12c
iter:  17 21:05:37  -134.629251c -6.89  -4.24c
iter:  18 21:07:33  -134.629335c -7.28  -4.43c
iter:  19 21:09:32  -134.629253c -7.32  -4.43c
iter:  20 21:11:24  -134.629254c -7.37  -4.58c
iter:  21 21:13:36  -134.629326c -7.65c -4.69c

Converged after 21 iterations.

Dipole moment: (-151.676744, 2.430329, -0.022651) |e|*Ang

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

Kinetic:       -234.624505
Potential:      +35.576060
External:        +0.000000
XC:             +69.028757
Entropy (-ST):   -2.551814
Local:           -3.333731
--------------------------
Free energy:   -135.905233
Extrapolated:  -134.629326

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47714    1.49210
  0   350     -0.45791    1.41587
  0   351     -0.44482    1.36030
  0   352     -0.40457    1.17420

  1   349     -0.40910    1.19610
  1   350     -0.38764    1.09110
  1   351     -0.37880    1.04713
  1   352     -0.35358    0.92124


Fermi level: -0.36937

No gap

Forces in eV/Ang:
  0 Pd   -0.00549   -0.01968   -0.02837
  1 Pd   -0.00261   -0.00730    0.00521
  2 Pd   -0.00353   -0.02722    0.00519
  3 Pd   -0.00171   -0.01034    0.00823
  4 Pd   -0.00997   -0.02459    0.01776
  5 Au    0.01390   -0.03897   -0.02335
  6 Pd   -0.00421   -0.00545    0.04863
  7 Pd   -0.00844   -0.01542    0.02755
  8 Pd   -0.00881    0.01206    0.00404
  9 Pd   -0.03724    0.00943    0.00910
 10 Pd   -0.02751   -0.00028   -0.02765
 11 Au   -0.00212    0.01812   -0.05071
 12 Pd   -0.00921    0.00005    0.06354
 13 Pd   -0.00387   -0.02303    0.05608
 14 Pd    0.04362   -0.02567   -0.01712
 15 Pd    0.01873    0.00576   -0.00331
 16 Pd   -0.00595   -0.01172   -0.03552
 17 Pd   -0.02873   -0.01196    0.00289
 18 Au   -0.03516   -0.00642    0.03647
 19 Pd   -0.00154   -0.00256    0.03262
 20 Au   -0.00236   -0.02541   -0.03211
 21 Pd   -0.00462    0.00551   -0.02371
 22 Pd   -0.00360   -0.01295   -0.03230
 23 Au   -0.01115   -0.01091    0.02470
 24 Pd    0.00233    0.00426    0.00610
 25 Pd    0.00276    0.01083   -0.02977
 26 Pd    0.02922    0.00520    0.00932
 27 Pd    0.00456    0.00204    0.00392
 28 Au    0.04192   -0.01128   -0.02472
 29 Pd    0.02151    0.01017    0.01549
 30 Pd    0.01836   -0.01421    0.00093
 31 Pd    0.01791    0.00938    0.01566
 32 Au   -0.02280    0.01398    0.02039
 33 Pd   -0.04475    0.05052   -0.00425
 34 Pd   -0.02330    0.01816   -0.05404
 35 Pd   -0.01333    0.00455   -0.00524
 36 Au    0.00675    0.00147    0.01241
 37 Pd    0.03474   -0.00482    0.05194
 38 Pd    0.01519   -0.01749    0.01406
 39 Pd   -0.01100   -0.00953    0.00951
 40 Pd    0.02541    0.01735   -0.06919
 41 Au   -0.00995    0.03600   -0.02068
 42 Pd    0.01499    0.04091   -0.02150
 43 Pd   -0.00180    0.01286   -0.01248
 44 Au    0.01180    0.01507   -0.01986
 45 Pd   -0.00292    0.01046    0.02088
 46 Pd    0.02564    0.01958   -0.00467

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358907   -0.060240   10.070062    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097084    2.187187   10.143064    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581676    4.053074   10.833204    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757045    1.859389   10.841930    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282434    3.696039   11.550080    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.494636    1.502595   11.397574    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942010    3.324835   12.521319    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142153    1.136705   12.502834    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687554    2.956637   13.263740    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872819    0.747608   13.274696    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389504    2.588733   14.073751    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.582325    0.398740   14.032654    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058854    2.205431   14.941792    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299264    0.013981   14.938565    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778379    1.853189   15.714967    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602403    4.001835   15.720772    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523407    1.458854   16.522198    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311806    3.670464   16.598789    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.181099    1.100536   17.530726    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998333    3.314717   17.388440    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.877515    0.785789   18.323024    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667027    2.951206   18.156258    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567839    0.386735   18.927664    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.290294    2.575983   19.026911    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891942    4.362955   10.120761    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.741194    6.532914   10.074643    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156157    8.439146   10.823989    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393099    6.205667   10.815051    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.835141    8.043928   11.413003    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050692    5.844769   11.517646    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538775    7.710265   12.447652    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738937    5.509575   12.478947    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.274083    7.318928   13.265331    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499903    5.103769   13.257422    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948311    6.937908   14.054442    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178628    4.749091   14.106628    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.702936    6.563261   14.925658    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855089    4.391756   14.927102    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.414119    6.206623   15.738843    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175397    8.440759   15.734965    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076741    5.800824   16.586497    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.872802    8.040831   16.526209    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766231    5.462271   17.445560    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592538    7.677953   17.454118    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.500474    5.164340   18.247098    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.322415    7.297719   18.138826    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.977251    6.996353   18.913514    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:16:31  -134.978346  -2.54
iter:   2 21:18:41  -139.409600  -2.43  -2.46
iter:   3 21:20:26  -134.759806  -2.88  -1.94
iter:   4 21:22:01  -134.645478  -3.64  -2.77
iter:   5 21:23:35  -134.642302c -4.46  -3.20
iter:   6 21:25:18  -134.640511c -4.76  -3.26
iter:   7 21:27:08  -134.639593c -4.84  -3.34
iter:   8 21:28:46  -134.638943c -5.18  -3.52
iter:   9 21:30:27  -134.639905c -5.49  -3.58
iter:  10 21:32:21  -134.638342c -5.56  -3.61
iter:  11 21:33:57  -134.638332c -5.67  -3.84
iter:  12 21:35:34  -134.638433c -6.03  -3.97
iter:  13 21:36:56  -134.638122c -6.33  -4.03c
iter:  14 21:38:30  -134.638216c -6.56  -4.17c
iter:  15 21:40:27  -134.638009c -6.63  -4.25c
iter:  16 21:42:05  -134.638084c -6.98  -4.31c
iter:  17 21:43:38  -134.637996c -7.08  -4.39c
iter:  18 21:45:12  -134.638045c -7.27  -4.43c
iter:  19 21:46:49  -134.638020c -7.43c -4.58c

Converged after 19 iterations.

Dipole moment: (-151.060099, 3.273665, -0.022310) |e|*Ang

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

Kinetic:       -234.875246
Potential:      +35.761296
External:        +0.000000
XC:             +69.063651
Entropy (-ST):   -2.547031
Local:           -3.314206
--------------------------
Free energy:   -135.911536
Extrapolated:  -134.638020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47970    1.48544
  0   350     -0.46094    1.41058
  0   351     -0.44900    1.35976
  0   352     -0.40836    1.17166

  1   349     -0.41244    1.19142
  1   350     -0.39372    1.09987
  1   351     -0.38303    1.04670
  1   352     -0.35615    0.91256


Fermi level: -0.37368

No gap

Forces in eV/Ang:
  0 Pd   -0.00329    0.00953   -0.02660
  1 Pd    0.00004   -0.00347    0.00255
  2 Pd   -0.00240   -0.01140    0.00914
  3 Pd   -0.00530    0.00155    0.00575
  4 Pd    0.00269   -0.00095    0.05701
  5 Au    0.01832   -0.01009    0.01249
  6 Pd    0.00573   -0.00602   -0.02227
  7 Pd    0.02450   -0.00172   -0.01520
  8 Pd   -0.01700    0.01545    0.00907
  9 Pd   -0.01658    0.02692    0.02472
 10 Pd    0.00465    0.01967    0.01333
 11 Au    0.00142    0.00134    0.00557
 12 Pd   -0.00355    0.01488    0.00243
 13 Pd   -0.00186    0.00963   -0.01204
 14 Pd   -0.00398    0.03419   -0.02000
 15 Pd    0.00308    0.00442   -0.01884
 16 Pd   -0.01661    0.03060    0.01236
 17 Pd    0.01580    0.01311   -0.01674
 18 Au   -0.01834    0.01068    0.01565
 19 Pd   -0.00627    0.02946    0.01000
 20 Au   -0.00978   -0.00376   -0.04615
 21 Pd    0.00335    0.00843   -0.01460
 22 Pd    0.01583   -0.00482    0.00827
 23 Au   -0.00349   -0.00881    0.00533
 24 Pd   -0.00732    0.00056    0.01088
 25 Pd   -0.00924   -0.00190   -0.02820
 26 Pd    0.01107    0.00297    0.01112
 27 Pd    0.00620   -0.01108    0.01469
 28 Au    0.01407   -0.01216    0.01047
 29 Pd    0.01039   -0.02015    0.05570
 30 Pd    0.04186   -0.02505   -0.02991
 31 Pd    0.00792   -0.03660   -0.02737
 32 Au   -0.00363   -0.00218    0.01330
 33 Pd   -0.00701   -0.01030    0.00358
 34 Pd   -0.00232   -0.00779    0.00108
 35 Pd    0.00108   -0.01892    0.00514
 36 Au   -0.02031    0.01302   -0.01097
 37 Pd   -0.00618   -0.01570   -0.00883
 38 Pd    0.01092   -0.00210    0.01381
 39 Pd   -0.02576   -0.01384   -0.00881
 40 Pd   -0.00424    0.01406   -0.00889
 41 Au   -0.00318   -0.00607   -0.01529
 42 Pd   -0.01393    0.00854   -0.00330
 43 Pd   -0.00712    0.00005   -0.00050
 44 Au    0.00573   -0.00624   -0.00176
 45 Pd   -0.00359   -0.01567    0.02717
 46 Pd    0.01628   -0.01742   -0.00582

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356645   -0.057849   10.066317    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096651    2.187161   10.139915    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581556    4.051740   10.833703    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757281    1.859032   10.841725    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282739    3.695289   11.556971    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.496131    1.501185   11.404316    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943297    3.323642   12.517529    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145369    1.135826   12.500196    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.686086    2.957494   13.264983    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.871840    0.749751   13.276931    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389913    2.589955   14.075753    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.582615    0.398471   14.035444    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059115    2.206660   14.940799    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298790    0.014633   14.936727    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778300    1.855986   15.713587    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602140    4.002790   15.719346    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521028    1.461697   16.524194    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312630    3.671716   16.596114    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.179492    1.101379   17.528232    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997349    3.317077   17.388778    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.877151    0.784228   18.316316    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667764    2.951486   18.156003    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569716    0.385803   18.930510    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.292453    2.574845   19.026945    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890822    4.363816   10.118907    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.738529    6.534330   10.070739    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.157523    8.439253   10.824685    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393216    6.205324   10.816436    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.836963    8.043099   11.419093    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052214    5.843312   11.525203    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543167    7.707523   12.444994    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740376    5.505876   12.475831    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.274085    7.318923   13.266769    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498980    5.103288   13.258180    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948476    6.937478   14.055775    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178877    4.747716   14.106992    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.700544    6.564685   14.924234    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854735    4.390402   14.925848    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.414401    6.207043   15.740002    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173152    8.439177   15.733966    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076163    5.803283   16.585338    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.872471    8.040654   16.526376    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764865    5.463518   17.443803    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591360    7.678322   17.452412    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.500603    5.163170   18.245772    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.321002    7.296992   18.142372    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.978515    6.994018   18.915260    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:49:04  -134.695682  -3.56
iter:   2 21:50:38  -135.222139  -3.41  -2.92
iter:   3 21:52:13  -134.660638  -3.71  -2.35
iter:   4 21:53:53  -134.640191  -4.79  -3.10
iter:   5 21:55:25  -134.639614c -5.61  -3.61
iter:   6 21:57:10  -134.639346c -5.89  -3.80
iter:   7 21:58:48  -134.639401c -6.02  -3.88
iter:   8 22:00:35  -134.639627c -6.08  -4.03c
iter:   9 22:02:24  -134.639523c -6.66  -4.24c
iter:  10 22:04:15  -134.639779c -6.74  -4.22c
iter:  11 22:05:57  -134.639593c -6.88  -4.21c
iter:  12 22:07:43  -134.639490c -7.01  -4.45c
iter:  13 22:09:29  -134.639519c -7.36  -4.55c
iter:  14 22:11:03  -134.639515c -7.65c -4.69c

Converged after 14 iterations.

Dipole moment: (-151.104246, 3.109840, -0.022966) |e|*Ang

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

Kinetic:       -234.494936
Potential:      +35.447334
External:        +0.000000
XC:             +69.023206
Entropy (-ST):   -2.549137
Local:           -3.340552
--------------------------
Free energy:   -135.914084
Extrapolated:  -134.639515

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47794    1.48565
  0   350     -0.45945    1.41191
  0   351     -0.44737    1.36057
  0   352     -0.40673    1.17258

  1   349     -0.41112    1.19377
  1   350     -0.39163    1.09848
  1   351     -0.38113    1.04628
  1   352     -0.35496    0.91566


Fermi level: -0.37187

No gap

Forces in eV/Ang:
  0 Pd    0.01092   -0.00476   -0.00986
  1 Pd   -0.00307   -0.00208    0.01489
  2 Pd    0.00625   -0.00886    0.00264
  3 Pd    0.00435   -0.00683    0.00874
  4 Pd   -0.00216   -0.00019    0.02650
  5 Au    0.00678   -0.00200    0.00129
  6 Pd   -0.00347   -0.00411   -0.00314
  7 Pd    0.00578   -0.00233    0.00026
  8 Pd   -0.00233    0.00174   -0.00254
  9 Pd   -0.00745    0.00628    0.01363
 10 Pd    0.00113   -0.00297    0.00483
 11 Au    0.00675    0.00249   -0.00899
 12 Pd   -0.00855    0.00084    0.01178
 13 Pd   -0.00801    0.01065   -0.00282
 14 Pd   -0.00545    0.01081   -0.00732
 15 Pd    0.00180    0.01490   -0.00980
 16 Pd   -0.00564    0.00933    0.00011
 17 Pd    0.00832    0.00496    0.00204
 18 Au   -0.00706    0.00271    0.01661
 19 Pd   -0.00280    0.01300    0.01268
 20 Au   -0.00030   -0.00170   -0.03567
 21 Pd   -0.00202    0.00442   -0.01258
 22 Pd   -0.00337   -0.00242   -0.01362
 23 Au   -0.00737    0.00038    0.00586
 24 Pd   -0.00528   -0.00219    0.01183
 25 Pd    0.00612   -0.00947   -0.01021
 26 Pd    0.00699   -0.00814    0.01447
 27 Pd    0.00850   -0.00755    0.00713
 28 Au    0.00329   -0.00579    0.00121
 29 Pd   -0.00206   -0.00283    0.02977
 30 Pd    0.01677   -0.01547   -0.01631
 31 Pd    0.00858   -0.00623   -0.00709
 32 Au    0.00017   -0.00480    0.00317
 33 Pd   -0.00644    0.00411    0.00315
 34 Pd   -0.00003   -0.00341   -0.00909
 35 Pd    0.00221   -0.00384    0.00551
 36 Au   -0.00252    0.00254   -0.01621
 37 Pd   -0.00685    0.00360   -0.00244
 38 Pd   -0.00404    0.00163    0.00613
 39 Pd   -0.01502   -0.00175    0.00179
 40 Pd   -0.00021    0.00836   -0.00714
 41 Au   -0.00664    0.00794   -0.00251
 42 Pd    0.00051    0.00280   -0.00578
 43 Pd   -0.00057   -0.00063   -0.00435
 44 Au    0.00133   -0.00534    0.00159
 45 Pd    0.00127   -0.00401    0.01179
 46 Pd    0.01247    0.00117   -0.02052

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    48.386    48.385   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    204.288   204.288   1.2% |
Hamiltonian:                                29.381     0.135   0.0% |
 Atomic:                                     7.417     6.270   0.0% |
  XC Correction:                             1.147     1.147   0.0% |
 Calculate atomic Hamiltonians:             14.476    14.476   0.1% |
 Communicate:                                0.117     0.117   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.116     0.116   0.0% |
 XC 3D grid:                                 7.117     7.117   0.0% |
LCAO initialization:                       137.990     0.413   0.0% |
 LCAO eigensolver:                           8.473     0.004   0.0% |
  Calculate projections:                     0.093     0.093   0.0% |
  DenseAtomicCorrection:                     0.074     0.074   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.892     0.892   0.0% |
  Potential matrix:                          7.353     7.353   0.0% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                             127.213   127.213   0.7% |
 Set positions (LCAO WFS):                   1.891     0.435   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.985     0.985   0.0% |
  ST tci:                                    0.373     0.373   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.744     0.744   0.0% |
Redistribute:                                0.056     0.056   0.0% |
SCF-cycle:                               16523.272   959.917   5.6% |-|
 Davidson:                               13731.908  2791.907  16.4% |------|
  Apply H:                                1259.966  1242.343   7.3% |--|
   HMM T:                                   17.623    17.623   0.1% |
  Subspace diag:                          2334.416     0.060   0.0% |
   calc_h_matrix:                         1655.238   393.099   2.3% ||
    Apply H:                              1262.139  1242.097   7.3% |--|
     HMM T:                                 20.042    20.042   0.1% |
   diagonalize:                             54.398    54.398   0.3% |
   rotate_psi:                             624.720   624.720   3.7% ||
  calc. matrices:                         5113.221  2599.163  15.3% |-----|
   Apply H:                               2514.058  2478.754  14.6% |-----|
    HMM T:                                  35.304    35.304   0.2% |
  diagonalize:                             996.542   996.542   5.9% |-|
  rotate_psi:                             1235.856  1235.856   7.3% |--|
 Density:                                 1092.238     0.009   0.0% |
  Atomic density matrices:                   8.012     8.012   0.0% |
  Mix:                                     377.241   377.241   2.2% ||
  Multipole moments:                         0.192     0.192   0.0% |
  Pseudo density:                          706.784   706.776   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              687.751     2.971   0.0% |
  Atomic:                                  172.083   145.237   0.9% |
   XC Correction:                           26.846    26.846   0.2% |
  Calculate atomic Hamiltonians:           342.837   342.837   2.0% ||
  Communicate:                               2.205     2.205   0.0% |
  Poisson:                                   2.205     2.205   0.0% |
  XC 3D grid:                              165.450   165.450   1.0% |
 Orthonormalize:                            51.458     0.004   0.0% |
  calc_s_matrix:                             8.539     8.539   0.1% |
  inverse-cholesky:                          0.996     0.996   0.0% |
  projections:                              28.069    28.069   0.2% |
  rotate_psi_s:                             13.851    13.851   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      70.189    70.189   0.4% |
-------------------------------------------------------------------
Total:                                             17014.308 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 22:11:28 2023
