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

User:   lacmarco@node051.cluster
Date:   Wed Mar 22 15:41:59 2023
Arch:   x86_64
Pid:    47641
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.67 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        
                   Pd             Au              
             Au     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                PPd            APd                
          Pd             Au             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Au          
                PPd    Au       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 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 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 Pd     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 15:45:47  -172.871259
iter:   2 15:47:12  -161.718413  -1.31  -1.21
iter:   3 15:48:37  -161.606252  -1.53  -1.27
iter:   4 15:50:00  -182.946435  -0.93  -1.28
iter:   5 15:51:23  -155.447591  -0.66  -1.27
iter:   6 15:52:47  -142.029779  -1.72  -1.70
iter:   7 15:54:10  -136.456121  -1.71  -1.79
iter:   8 15:55:34  -136.126943  -2.53  -1.82
iter:   9 15:56:58  -136.220201c -2.19  -1.89
iter:  10 15:58:22  -134.182485  -2.31  -1.94
iter:  11 15:59:45  -133.942724  -2.66  -2.13
iter:  12 16:01:07  -133.940534c -3.17  -2.19
iter:  13 16:02:30  -133.737333c -3.22  -2.22
iter:  14 16:03:51  -133.655211c -2.95  -2.28
iter:  15 16:05:14  -133.682330c -3.34  -2.37
iter:  16 16:06:35  -133.627728c -3.88  -2.39
iter:  17 16:08:01  -133.601623c -3.74  -2.47
iter:  18 16:09:22  -133.598288c -3.70  -2.54
iter:  19 16:10:47  -133.595914c -3.78  -2.62
iter:  20 16:12:10  -133.583411c -4.19  -2.69
iter:  21 16:13:35  -133.582043c -4.20  -2.82
iter:  22 16:14:57  -133.570698c -4.25  -2.95
iter:  23 16:16:22  -133.579048c -4.36  -3.23
iter:  24 16:17:47  -133.566513c -5.13  -3.12
iter:  25 16:19:12  -133.566613c -5.56  -3.47
iter:  26 16:20:35  -133.566139c -5.38  -3.52
iter:  27 16:22:00  -133.566437c -5.92  -3.69
iter:  28 16:23:25  -133.566282c -5.90  -3.71
iter:  29 16:24:47  -133.566526c -6.17  -3.90
iter:  30 16:26:13  -133.566591c -6.38  -3.94
iter:  31 16:27:36  -133.566604c -6.75  -3.88
iter:  32 16:29:02  -133.566618c -7.06  -4.05c
iter:  33 16:30:24  -133.566705c -6.48  -4.13c
iter:  34 16:31:47  -133.566595c -7.22  -4.25c
iter:  35 16:33:09  -133.566638c -7.34  -4.33c
iter:  36 16:34:33  -133.566591c -7.03  -4.41c
iter:  37 16:35:50  -133.566612c -7.63c -4.53c

Converged after 37 iterations.

Dipole moment: (-156.575336, 1.084521, 0.106240) |e|*Ang

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

Kinetic:       -219.637383
Potential:      +24.290309
External:        +0.000000
XC:             +66.434487
Entropy (-ST):   -2.551589
Local:           -3.378230
--------------------------
Free energy:   -134.842406
Extrapolated:  -133.566612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42610    1.46576
  0   350     -0.41851    1.43554
  0   351     -0.40176    1.36524
  0   352     -0.35588    1.15237

  1   349     -0.36988    1.21991
  1   350     -0.34920    1.11958
  1   351     -0.33853    1.06672
  1   352     -0.32957    1.02198


Fermi level: -0.32517

No gap

Forces in eV/Ang:
  0 Pd    0.03696   -0.03278    0.27566
  1 Pd    0.06402   -0.09910    0.18950
  2 Pd    0.08911   -0.14271    0.18776
  3 Pd    0.10144   -0.05440    0.06710
  4 Pd   -0.42027   -0.00230   -0.51013
  5 Pd   -0.20532    0.10495   -0.23931
  6 Au    0.31044   -0.13541   -0.20798
  7 Au   -0.26286    0.05170   -0.20702
  8 Pd    0.22645   -0.06702    0.11761
  9 Pd    0.30969    0.13178    0.06281
 10 Pd   -0.24888   -0.08785    0.12783
 11 Pd    0.16469    0.17462   -0.02991
 12 Pd   -0.01489   -0.18921    0.16883
 13 Pd   -0.15196    0.04048    0.17130
 14 Pd   -0.01176   -0.02714   -0.37028
 15 Pd    0.05325    0.14111   -0.19939
 16 Pd    0.31339    0.02068   -0.02237
 17 Pd   -0.02036    0.01239    0.35063
 18 Pd   -0.08497   -0.06416    0.17187
 19 Au   -0.24583    0.08333    0.43324
 20 Pd   -0.09860   -0.18669    0.03710
 21 Au    0.10315    0.10255    0.46441
 22 Pd    0.02386    0.02078   -0.31712
 23 Pd   -0.18845   -0.12378   -0.55923
 24 Pd    0.14674   -0.10690    0.18966
 25 Au    0.04172    0.00403   -0.03824
 26 Pd    0.05627    0.11811   -0.18621
 27 Pd   -0.05636   -0.07396   -0.07420
 28 Pd    0.03127    0.31254   -0.35205
 29 Au   -0.00327    0.12401   -1.23453
 30 Pd   -0.24993    0.05046    0.03840
 31 Pd    0.25147   -0.01456    0.00272
 32 Au   -0.35351    0.14677    0.06378
 33 Pd   -0.27015   -0.18940    0.00454
 34 Au    0.42847    0.21125    0.11742
 35 Au   -0.32893   -0.36729    0.50382
 36 Pd    0.25393   -0.11905   -0.11340
 37 Pd    0.30786   -0.04607    0.04113
 38 Pd   -0.16958    0.02453    0.32690
 39 Pd   -0.25511    0.15560    0.22424
 40 Pd   -0.17189   -0.14268    0.54451
 41 Au    0.10217   -0.02407    0.33681
 42 Pd    0.06331    0.05739    0.25781
 43 Pd    0.22398   -0.08565    0.27626
 44 Pd    0.12430    0.07870   -0.29353
 45 Pd   -0.01198   -0.03710   -0.31595
 46 Pd   -0.00555    0.25242   -0.45262

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284582   -0.003278   10.027566    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082475    2.188735   10.018950    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597018    4.016579   10.838162    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803064    1.826764   10.826096    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238859    3.664178   11.587760    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465168    1.476259   11.614842    ( 0.0000,  0.0000,  0.0000)
   6 Au     9.004709    3.284426   12.437362    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.152193    1.104492   12.437458    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713158    2.924825   13.289307    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.926296    0.746060   13.283827    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358405    2.556301   14.109716    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604576    0.383903   14.093942    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074583    2.179724   14.933203    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265690    0.004048   14.933450    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791745    1.829490   15.698679    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593431    4.044960   15.715767    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517039    1.467831   16.552855    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278850    3.665647   16.590156    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169982    1.092906   17.391667    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.949082    3.306300   17.417803    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.885468    0.714212   18.197576    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.700828    2.941782   18.240307    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590493    0.368519   18.981541    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364448    2.552708   18.957330    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885933    4.386600   10.018966    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.670617    6.596338    9.996176    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184106    8.439950   10.800766    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377657    6.222098   10.811967    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874385    8.092952   11.603569    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.075745    5.875454   11.515320    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539045    7.700304   12.462000    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793999    5.495156   12.458432    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.245534    7.343494   13.283925    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.458684    5.111231   13.278000    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.016512    6.983501   14.108675    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.145586    4.727002   14.147315    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691837    6.584030   14.904980    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.902044    4.392683   14.920433    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.366335    6.231947   15.768396    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.152968    8.443699   15.758131    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.058883    5.848785   16.609544    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.881475    8.059291   16.588774    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775182    5.502352   17.400261    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586436    7.686693   17.402106    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498130    5.138042   18.164513    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279688    7.325107   18.162271    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973111    6.987618   18.967990    ( 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 16:37:52  -144.729111  -1.23
iter:   2 16:39:19  -182.304287  -1.12  -1.75
iter:   3 16:40:44  -139.288281  -1.69  -1.41
iter:   4 16:42:13  -135.131759  -2.14  -1.95
iter:   5 16:43:38  -134.523495  -2.70  -2.24
iter:   6 16:45:05  -134.567701  -2.80  -2.36
iter:   7 16:46:31  -134.070252  -3.11  -2.32
iter:   8 16:47:57  -134.022697  -3.77  -2.66
iter:   9 16:49:23  -134.007936c -3.69  -2.78
iter:  10 16:50:47  -134.005441c -4.29  -2.89
iter:  11 16:52:03  -134.001193c -4.68  -2.94
iter:  12 16:53:27  -134.019543c -4.21  -3.02
iter:  13 16:54:53  -133.998493c -4.65  -2.92
iter:  14 16:56:14  -133.994708c -4.78  -3.17
iter:  15 16:57:40  -133.993993c -5.40  -3.31
iter:  16 16:59:08  -133.993195c -5.12  -3.41
iter:  17 17:00:35  -133.992564c -5.24  -3.55
iter:  18 17:02:03  -133.992595c -5.73  -3.71
iter:  19 17:03:29  -133.992678c -5.97  -3.72
iter:  20 17:04:54  -133.992242c -6.36  -3.78
iter:  21 17:06:19  -133.992288c -6.01  -3.92
iter:  22 17:07:43  -133.992257c -6.20  -4.10c
iter:  23 17:09:10  -133.992242c -6.83  -4.15c
iter:  24 17:10:38  -133.992230c -7.07  -4.24c
iter:  25 17:12:04  -133.992443c -7.04  -4.25c
iter:  26 17:13:31  -133.992242c -7.00  -4.12c
iter:  27 17:14:57  -133.992316c -7.18  -4.45c
iter:  28 17:16:26  -133.992319c -7.67c -4.61c

Converged after 28 iterations.

Dipole moment: (-155.378685, 1.329947, 0.102794) |e|*Ang

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

Kinetic:       -227.130667
Potential:      +30.363234
External:        +0.000000
XC:             +67.410717
Entropy (-ST):   -2.547883
Local:           -3.361661
--------------------------
Free energy:   -135.266260
Extrapolated:  -133.992319

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43672    1.46449
  0   350     -0.42241    1.40653
  0   351     -0.40816    1.34539
  0   352     -0.36775    1.15687

  1   349     -0.38079    1.21971
  1   350     -0.35979    1.11780
  1   351     -0.34379    1.03836
  1   352     -0.33331    0.98596


Fermi level: -0.33612

No gap

Forces in eV/Ang:
  0 Pd   -0.00647   -0.06182    0.11626
  1 Pd    0.05219   -0.03995    0.04505
  2 Pd   -0.02307   -0.06325    0.01327
  3 Pd    0.09975   -0.03766   -0.05472
  4 Pd   -0.04863    0.05730   -0.18828
  5 Pd   -0.10745    0.04110   -0.19490
  6 Au   -0.14496    0.17537    0.14645
  7 Au   -0.08838    0.15161    0.10747
  8 Pd    0.08580   -0.02493    0.02168
  9 Pd    0.00049   -0.08112   -0.00549
 10 Pd   -0.00682   -0.06387   -0.00121
 11 Pd    0.11759    0.01589    0.04526
 12 Pd   -0.02204   -0.05690    0.02344
 13 Pd   -0.07578    0.00654    0.06706
 14 Pd    0.04929    0.03808    0.09593
 15 Pd    0.00027   -0.03595    0.08273
 16 Pd   -0.00390    0.01430   -0.06535
 17 Pd    0.01593   -0.01579    0.23375
 18 Pd   -0.00749   -0.02797    0.18393
 19 Au    0.03962   -0.04346    0.28124
 20 Pd   -0.06686    0.08118   -0.01339
 21 Au   -0.13435    0.05421    0.07455
 22 Pd    0.05044    0.04243   -0.13343
 23 Pd   -0.06466   -0.08084   -0.25126
 24 Pd    0.21534   -0.11006    0.01062
 25 Au    0.02132   -0.03252   -0.03526
 26 Pd    0.02458    0.07423   -0.02848
 27 Pd   -0.06061   -0.01008   -0.00130
 28 Pd   -0.01523    0.07891   -0.22452
 29 Au   -0.05997    0.04377   -0.32837
 30 Pd   -0.16908    0.04459    0.01670
 31 Pd   -0.07909    0.05418   -0.03559
 32 Au    0.14694   -0.15156    0.03043
 33 Pd    0.05568   -0.02372   -0.01921
 34 Au   -0.13063   -0.12757   -0.09818
 35 Au    0.09969    0.07030   -0.13191
 36 Pd    0.10961    0.04249    0.07550
 37 Pd   -0.03318    0.01331    0.06315
 38 Pd   -0.02446    0.03499   -0.01179
 39 Pd   -0.01448   -0.03215   -0.01335
 40 Pd   -0.04112   -0.08714    0.13406
 41 Au    0.12469    0.02222   -0.16453
 42 Pd    0.06744   -0.04522    0.13496
 43 Pd    0.06610   -0.02770    0.20888
 44 Pd    0.04535    0.01385   -0.08778
 45 Pd   -0.02003   -0.00758   -0.04150
 46 Pd   -0.04078    0.11851   -0.09867

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284539   -0.011293   10.046855    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089957    2.182021   10.028054    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596023    4.006228   10.843443    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.816952    1.821203   10.820896    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.224783    3.670963   11.555266    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448315    1.483226   11.586896    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.993546    3.302662   12.450722    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136479    1.123582   12.446190    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727846    2.920533   13.294208    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932456    0.738986   13.284411    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.352690    2.546957   14.112090    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.621837    0.389237   14.098748    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071663    2.169215   14.939323    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253663    0.005625   14.944818    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797388    1.833495   15.702819    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594512    4.043455   15.721701    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522748    1.469943   16.544625    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280348    3.664009   16.624927    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167415    1.088308   17.416978    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.948962    3.302762   17.459862    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.875556    0.720211   18.196711    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.686846    2.950264   18.258343    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596976    0.373986   18.959388    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353028    2.540633   18.916363    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.914492    4.371375   10.023969    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.673980    6.592541    9.991220    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188145    8.451125   10.793702    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369322    6.219439   10.810351    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873186    8.108516   11.569870    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.068532    5.883115   11.451857    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.513966    7.706613   12.464748    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789525    5.501327   12.454243    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.256085    7.328319   13.288808    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.459999    5.104673   13.275800    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.009382    6.972457   14.099286    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.150988    4.728145   14.141517    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.709905    6.586749   14.911746    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.904154    4.393361   14.928771    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360078    6.236601   15.773431    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.146215    8.442933   15.760957    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.050595    5.835587   16.636251    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.898351    8.061465   16.575798    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784468    5.498092   17.421426    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.598728    7.681704   17.432447    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.505984    5.141244   18.148267    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277064    7.323472   18.151100    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.968140    7.006718   18.947312    ( 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 17:18:33  -138.067131  -1.82
iter:   2 17:20:01  -161.927297  -1.44  -1.94
iter:   3 17:21:28  -136.643724  -1.99  -1.57
iter:   4 17:22:54  -134.530179  -2.54  -2.14
iter:   5 17:24:21  -134.210051  -3.17  -2.49
iter:   6 17:25:39  -134.210688c -3.76  -2.69
iter:   7 17:27:05  -134.124007c -3.73  -2.70
iter:   8 17:28:33  -134.116751c -4.46  -2.95
iter:   9 17:29:55  -134.110672c -4.16  -3.04
iter:  10 17:31:21  -134.108642c -4.72  -3.19
iter:  11 17:32:48  -134.107057c -4.90  -3.29
iter:  12 17:34:15  -134.108473c -5.12  -3.47
iter:  13 17:35:40  -134.107196c -5.37  -3.48
iter:  14 17:37:09  -134.106440c -5.73  -3.53
iter:  15 17:38:38  -134.106147c -5.77  -3.75
iter:  16 17:40:06  -134.106179c -5.85  -3.85
iter:  17 17:41:33  -134.106163c -6.10  -4.00
iter:  18 17:42:59  -134.106119c -6.46  -4.11c
iter:  19 17:44:27  -134.106189c -6.52  -4.16c
iter:  20 17:45:55  -134.106055c -6.60  -3.92
iter:  21 17:47:25  -134.105945c -6.79  -4.28c
iter:  22 17:48:53  -134.105980c -7.32  -4.46c
iter:  23 17:50:21  -134.105964c -7.36  -4.53c
iter:  24 17:51:48  -134.106001c -7.40c -4.58c

Converged after 24 iterations.

Dipole moment: (-155.323013, 1.987064, 0.100284) |e|*Ang

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

Kinetic:       -229.780132
Potential:      +32.416888
External:        +0.000000
XC:             +67.917226
Entropy (-ST):   -2.536245
Local:           -3.391860
--------------------------
Free energy:   -135.374123
Extrapolated:  -134.106001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44915    1.47612
  0   350     -0.42922    1.39552
  0   351     -0.41359    1.32761
  0   352     -0.37719    1.15688

  1   349     -0.38784    1.20834
  1   350     -0.37073    1.12521
  1   351     -0.34839    1.01416
  1   352     -0.33831    0.96377


Fermi level: -0.34556

No gap

Forces in eV/Ang:
  0 Pd    0.00717   -0.03719    0.07544
  1 Pd    0.06136   -0.00151    0.05011
  2 Pd   -0.03951    0.02346   -0.03690
  3 Pd   -0.05614    0.04049   -0.00437
  4 Pd    0.04273    0.03030   -0.07972
  5 Pd    0.01721   -0.00956   -0.11001
  6 Au   -0.04287    0.06273    0.05666
  7 Au   -0.00301   -0.02141    0.10709
  8 Pd   -0.08073    0.00779    0.00204
  9 Pd   -0.03254   -0.01591   -0.02188
 10 Pd    0.10012    0.09644   -0.01265
 11 Pd   -0.07334   -0.07751   -0.04190
 12 Pd   -0.00465    0.04248    0.09986
 13 Pd    0.07299   -0.04887    0.01452
 14 Pd   -0.01212    0.02853    0.10386
 15 Pd    0.00172   -0.03984    0.06730
 16 Pd   -0.07250    0.01056   -0.06204
 17 Pd    0.13395    0.04011   -0.05570
 18 Pd    0.03577   -0.02376    0.08331
 19 Au    0.00098   -0.01504    0.12699
 20 Pd    0.01038    0.04760   -0.03409
 21 Au   -0.08001    0.01324    0.03819
 22 Pd   -0.00314    0.03678   -0.05920
 23 Pd   -0.06333   -0.04325    0.01035
 24 Pd    0.13485   -0.10695   -0.00358
 25 Au    0.01270   -0.04127   -0.03514
 26 Pd   -0.04934    0.05210    0.04402
 27 Pd   -0.06099    0.04287    0.02287
 28 Pd   -0.03081   -0.04002   -0.09483
 29 Au    0.00884    0.01087   -0.19044
 30 Pd    0.02127    0.02081    0.02945
 31 Pd   -0.08771    0.04599    0.00461
 32 Au   -0.00214    0.01043   -0.07931
 33 Pd    0.06051    0.02517    0.00356
 34 Au   -0.01602   -0.06937   -0.08022
 35 Au    0.01576   -0.00923   -0.03261
 36 Pd   -0.04318   -0.00786    0.05200
 37 Pd   -0.04746    0.01539    0.11652
 38 Pd    0.06463   -0.02712   -0.11746
 39 Pd    0.06706   -0.04274   -0.04117
 40 Pd    0.03162   -0.06769   -0.02505
 41 Au    0.01321   -0.05336   -0.19532
 42 Pd   -0.00223    0.01020    0.05163
 43 Pd   -0.01452    0.01045    0.13271
 44 Pd    0.00117   -0.02872    0.04201
 45 Pd    0.01663    0.01112    0.06446
 46 Pd   -0.01747    0.09493   -0.02117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285794   -0.019552   10.066460    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101532    2.178505   10.039750    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591066    4.004363   10.841984    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815387    1.824142   10.818928    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.221841    3.677546   11.528242    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442676    1.485393   11.559716    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.986183    3.316772   12.461604    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.128066    1.128219   12.462153    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724297    2.919434   13.297274    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.932916    0.735302   13.282198    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.362000    2.555751   14.112323    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619731    0.382218   14.094642    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069829    2.169471   14.956443    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.257772   -0.000039   14.952412    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797755    1.838602   15.715294    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595585    4.038693   15.731326    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517689    1.472321   16.533023    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298781    3.668906   16.633237    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170578    1.082868   17.439025    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.947021    3.300108   17.496175    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872458    0.727312   18.192103    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.671723    2.956047   18.274022    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599159    0.381144   18.940565    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.338697    2.529299   18.897919    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.944483    4.350427   10.026911    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.677285    6.585604    9.984329    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183463    8.463272   10.795470    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.357543    6.223616   10.812219    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868847    8.111487   11.541668    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.067015    5.888449   11.392432    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.505450    7.712177   12.470053    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778122    5.509695   12.453329    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.256801    7.325295   13.280466    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.466410    5.104065   13.275499    ( 0.0000,  0.0000,  0.0000)
  34 Au     9.008109    6.960750   14.085959    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.152405    4.724297   14.139126    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.712897    6.585719   14.920329    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.901085    4.395306   14.947906    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365060    6.234879   15.762176    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150634    8.438174   15.758312    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.050356    5.820387   16.647294    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.907245    8.054886   16.547442    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788141    5.498357   17.438375    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.603188    7.680551   17.463879    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.510086    5.139214   18.145467    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278230    7.324056   18.153026    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.963894    7.028687   18.933041    ( 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 17:53:58  -135.456264  -2.10
iter:   2 17:55:25  -142.320259  -1.98  -2.18
iter:   3 17:56:54  -135.021281  -2.43  -1.85
iter:   4 17:58:22  -134.281487  -3.09  -2.32
iter:   5 17:59:51  -134.190391  -3.62  -2.72
iter:   6 18:01:19  -134.185042c -4.06  -2.96
iter:   7 18:02:48  -134.172167c -4.53  -3.02
iter:   8 18:04:14  -134.169267c -4.56  -3.18
iter:   9 18:05:41  -134.168474c -4.98  -3.33
iter:  10 18:07:08  -134.168755c -5.31  -3.43
iter:  11 18:08:33  -134.170564c -5.26  -3.48
iter:  12 18:09:58  -134.166877c -5.05  -3.41
iter:  13 18:11:21  -134.166759c -5.90  -3.78
iter:  14 18:12:44  -134.166620c -6.12  -3.89
iter:  15 18:14:01  -134.166543c -5.91  -3.95
iter:  16 18:15:26  -134.166596c -6.35  -4.20c
iter:  17 18:16:51  -134.166600c -6.79  -4.27c
iter:  18 18:18:17  -134.166638c -7.04  -4.30c
iter:  19 18:19:43  -134.166635c -7.15  -4.32c
iter:  20 18:21:09  -134.166601c -7.07  -4.40c
iter:  21 18:22:36  -134.166648c -7.44c -4.47c

Converged after 21 iterations.

Dipole moment: (-154.019568, 2.648270, 0.097304) |e|*Ang

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

Kinetic:       -231.970040
Potential:      +34.107944
External:        +0.000000
XC:             +68.329335
Entropy (-ST):   -2.522901
Local:           -3.372437
--------------------------
Free energy:   -135.428099
Extrapolated:  -134.166648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46318    1.49077
  0   350     -0.43716    1.38591
  0   351     -0.41904    1.30622
  0   352     -0.38821    1.16085

  1   349     -0.39533    1.19531
  1   350     -0.38267    1.13375
  1   351     -0.35243    0.98332
  1   352     -0.34429    0.94272


Fermi level: -0.35576

No gap

Forces in eV/Ang:
  0 Pd    0.00605    0.00990    0.01345
  1 Pd    0.01339    0.02719    0.04369
  2 Pd    0.01843    0.04218    0.00205
  3 Pd   -0.05811    0.01229    0.03598
  4 Pd    0.06301   -0.00384   -0.00831
  5 Pd    0.04756   -0.00765    0.00845
  6 Au   -0.01953    0.00266    0.02715
  7 Au    0.03051    0.01263    0.06059
  8 Pd   -0.05062    0.02335    0.01232
  9 Pd   -0.03610    0.02688    0.00627
 10 Pd   -0.00262    0.03025   -0.03072
 11 Pd   -0.04651    0.01689   -0.09865
 12 Pd    0.03885    0.02722    0.08178
 13 Pd    0.03975   -0.02229    0.04404
 14 Pd   -0.03317   -0.00084    0.03703
 15 Pd    0.01978   -0.00870    0.02633
 16 Pd   -0.01191    0.00553   -0.05738
 17 Pd    0.03313   -0.00980   -0.06520
 18 Pd   -0.00126   -0.01843    0.00252
 19 Au   -0.02135    0.01793    0.07369
 20 Pd    0.05445   -0.00847   -0.03233
 21 Au   -0.00939    0.00891    0.03502
 22 Pd   -0.06219   -0.00109   -0.04225
 23 Pd   -0.02879    0.00831    0.07297
 24 Pd    0.01649   -0.04738   -0.02428
 25 Au   -0.01342   -0.01947   -0.01340
 26 Pd   -0.04311   -0.00364    0.04284
 27 Pd   -0.01114    0.02005    0.01256
 28 Pd   -0.01318   -0.05390   -0.02492
 29 Au    0.02294   -0.02056   -0.09795
 30 Pd    0.02175   -0.02364    0.02291
 31 Pd   -0.00706    0.00628    0.01127
 32 Au    0.02387    0.01480   -0.07865
 33 Pd   -0.03114    0.01224   -0.00497
 34 Au   -0.05773   -0.04118   -0.09847
 35 Au    0.02660    0.04077   -0.05950
 36 Pd   -0.02237   -0.05349    0.01882
 37 Pd   -0.02460   -0.00208    0.07838
 38 Pd    0.04347   -0.02118   -0.01512
 39 Pd    0.06324   -0.04771   -0.03052
 40 Pd    0.05125    0.02322   -0.05681
 41 Au   -0.04152   -0.04607   -0.03149
 42 Pd   -0.02257    0.04401    0.02846
 43 Pd   -0.01627    0.00589    0.01538
 44 Pd    0.01061   -0.03468    0.04244
 45 Pd    0.02018   -0.01077    0.03720
 46 Pd    0.01737    0.06455   -0.00902

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287069   -0.021839   10.077507    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108057    2.180144   10.051078    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592244    4.007971   10.842987    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809015    1.825776   10.822769    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.227071    3.679963   11.513334    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444837    1.486193   11.548296    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.980018    3.323876   12.470378    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.127088    1.134443   12.476425    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718745    2.921658   13.300871    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929377    0.737162   13.282644    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363014    2.560980   14.108596    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.615486    0.383716   14.080128    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074344    2.171461   14.974253    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.262478   -0.004533   14.962933    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794010    1.840543   15.724223    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598965    4.036069   15.738466    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515934    1.474160   16.520179    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309015    3.668686   16.632391    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170771    1.077850   17.450002    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.943012    3.301471   17.524451    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877594    0.728801   18.186096    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663988    2.960482   18.287111    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591998    0.383947   18.925127    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.328367    2.525113   18.895639    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.960211    4.335074   10.025394    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.676925    6.580242    9.979592    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176705    8.468206   10.800667    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.351159    6.227138   10.814173    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865581    8.107624   11.524118    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.068701    5.888466   11.349387    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.501741    7.711491   12.475337    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.773526    5.513952   12.454014    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.261501    7.324375   13.267737    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.463604    5.104295   13.274365    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.999088    6.950111   14.066811    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.156924    4.728581   14.129860    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.713828    6.578048   14.926368    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.897522    4.395603   14.965958    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371427    6.232139   15.758092    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.159438    8.430139   15.754009    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.056001    5.817002   16.647470    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.906723    8.046736   16.533277    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787552    5.504117   17.451059    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604453    7.680134   17.480353    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.514214    5.134323   18.147672    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281006    7.322375   18.156611    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.964349    7.047621   18.923662    ( 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 18:24:49  -134.535060  -2.45
iter:   2 18:26:17  -134.459377  -2.79  -2.48
iter:   3 18:27:45  -134.269653c -3.48  -2.59
iter:   4 18:29:12  -134.229184c -4.00  -2.77
iter:   5 18:30:38  -134.199073c -4.53  -2.90
iter:   6 18:32:05  -134.196548c -4.64  -3.23
iter:   7 18:33:32  -134.195067c -4.89  -3.35
iter:   8 18:35:00  -134.194865c -5.05  -3.47
iter:   9 18:36:27  -134.194407c -5.48  -3.61
iter:  10 18:37:53  -134.196516c -5.39  -3.73
iter:  11 18:39:20  -134.194114c -5.69  -3.52
iter:  12 18:40:47  -134.194191c -6.08  -3.87
iter:  13 18:42:16  -134.193943c -6.42  -4.02c
iter:  14 18:43:44  -134.193979c -6.27  -4.06c
iter:  15 18:45:10  -134.193901c -6.41  -4.24c
iter:  16 18:46:37  -134.193960c -6.85  -4.39c
iter:  17 18:48:03  -134.193882c -7.13  -4.35c
iter:  18 18:49:29  -134.193910c -7.26  -4.33c
iter:  19 18:50:56  -134.193857c -7.18  -4.58c
iter:  20 18:52:25  -134.193894c -7.71c -4.67c

Converged after 20 iterations.

Dipole moment: (-153.671406, 2.821365, 0.095220) |e|*Ang

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

Kinetic:       -233.213635
Potential:      +35.078223
External:        +0.000000
XC:             +68.568217
Entropy (-ST):   -2.514883
Local:           -3.369257
--------------------------
Free energy:   -135.451336
Extrapolated:  -134.193894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47297    1.50213
  0   350     -0.44263    1.38032
  0   351     -0.42371    1.29668
  0   352     -0.39544    1.16304

  1   349     -0.40091    1.18953
  1   350     -0.39003    1.13659
  1   351     -0.35667    0.97067
  1   352     -0.34927    0.93377


Fermi level: -0.36254

No gap

Forces in eV/Ang:
  0 Pd    0.00005    0.02864    0.00047
  1 Pd   -0.01447    0.02079    0.01492
  2 Pd    0.03972    0.01172    0.01557
  3 Pd   -0.00686   -0.01426    0.05521
  4 Pd    0.03219    0.00413    0.01556
  5 Pd    0.02427    0.00262    0.03220
  6 Au    0.02761    0.00734    0.01502
  7 Au    0.01521   -0.00954    0.03787
  8 Pd   -0.03707    0.03026    0.01470
  9 Pd   -0.01409    0.02590    0.02018
 10 Pd   -0.00493    0.02403   -0.02523
 11 Pd   -0.03864   -0.00726   -0.04867
 12 Pd    0.01678    0.02346    0.05430
 13 Pd    0.01712   -0.02024    0.00701
 14 Pd   -0.00687   -0.00753    0.01062
 15 Pd    0.00518    0.00095    0.01729
 16 Pd   -0.01154   -0.00657   -0.01572
 17 Pd   -0.00297   -0.01844   -0.05166
 18 Pd   -0.00301   -0.00978   -0.01068
 19 Au   -0.03021    0.03165    0.04529
 20 Pd    0.01340    0.00441   -0.02619
 21 Au    0.01850    0.02024    0.01255
 22 Pd   -0.04066    0.00389   -0.02042
 23 Pd   -0.00666    0.01094    0.04598
 24 Pd   -0.02577   -0.01260   -0.02894
 25 Au   -0.01375    0.00165   -0.00584
 26 Pd   -0.02313   -0.01380    0.01033
 27 Pd    0.00671   -0.00273   -0.01118
 28 Pd   -0.00421   -0.02498   -0.00471
 29 Au    0.02742   -0.03775   -0.05852
 30 Pd    0.02684   -0.01553    0.01549
 31 Pd    0.00313   -0.03198   -0.00277
 32 Au   -0.02290    0.01397   -0.02277
 33 Pd   -0.00744    0.00467    0.00816
 34 Au    0.01308    0.02198   -0.05783
 35 Au   -0.02913    0.00658   -0.03445
 36 Pd   -0.03448   -0.01804    0.00211
 37 Pd   -0.00462   -0.00514    0.04436
 38 Pd    0.03087   -0.01451    0.00664
 39 Pd    0.01786   -0.03534   -0.02640
 40 Pd    0.02713    0.02300   -0.04800
 41 Au   -0.00416   -0.00538   -0.07234
 42 Pd   -0.00242    0.02274    0.02915
 43 Pd   -0.01346   -0.00902   -0.02627
 44 Pd    0.01226   -0.02006    0.02607
 45 Pd    0.01699   -0.01759    0.00895
 46 Pd    0.01545    0.00639    0.03253

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287669   -0.019558   10.085243    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110008    2.183360   10.059742    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598501    4.010403   10.846037    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806275    1.823985   10.832541    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.233314    3.682798   11.505036    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447866    1.487634   11.544206    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.980047    3.330929   12.478700    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.127281    1.137427   12.490732    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711222    2.927038   13.305286    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925939    0.741021   13.285865    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363247    2.567077   14.103117    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608650    0.382784   14.066465    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078473    2.175364   14.992160    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266646   -0.010046   14.969824    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791915    1.840954   15.731414    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601307    4.034455   15.745735    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513076    1.474225   16.510694    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314528    3.665924   16.627108    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170520    1.073409   17.456752    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.936563    3.306502   17.549724    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880795    0.731468   18.178904    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661153    2.966703   18.296967    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583273    0.386818   18.912265    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.320996    2.523226   18.897475    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.967484    4.323697   10.020626    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.675114    6.577369    9.975711    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170096    8.469938   10.804176    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.347913    6.228352   10.813266    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863047    8.103331   11.511116    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.073056    5.883408   11.312818    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.501887    7.709713   12.480663    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770491    5.511826   12.453398    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.261013    7.324540   13.258499    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.462238    5.104710   13.275003    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.996412    6.947127   14.047588    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.154958    4.731472   14.119351    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.710211    6.572289   14.930631    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894934    4.395177   14.982859    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379076    6.228905   15.756582    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165961    8.420530   15.747786    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.062098    5.816948   16.642568    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.908007    8.042173   16.511810    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787995    5.509720   17.464017    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.604035    7.678060   17.488006    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.518791    5.129118   18.151411    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284767    7.318806   18.159037    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.966214    7.059725   18.922474    ( 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 18:54:34  -134.292656  -2.62
iter:   2 18:56:02  -134.283228  -3.28  -2.78
iter:   3 18:57:31  -134.340404c -3.73  -2.83
iter:   4 18:58:59  -134.213204c -4.17  -2.65
iter:   5 19:00:27  -134.208893c -4.75  -3.24
iter:   6 19:01:56  -134.207942c -4.83  -3.34
iter:   7 19:03:22  -134.207125c -5.00  -3.46
iter:   8 19:04:47  -134.206951c -5.38  -3.62
iter:   9 19:06:15  -134.206700c -5.55  -3.74
iter:  10 19:07:42  -134.207538c -5.70  -3.86
iter:  11 19:09:11  -134.206303c -6.01  -3.70
iter:  12 19:10:39  -134.206439c -6.27  -3.99
iter:  13 19:12:04  -134.206314c -6.59  -4.13c
iter:  14 19:13:31  -134.206326c -6.54  -4.23c
iter:  15 19:14:59  -134.206292c -6.61  -4.41c
iter:  16 19:16:23  -134.206355c -7.16  -4.53c
iter:  17 19:17:40  -134.206274c -7.38  -4.44c
iter:  18 19:19:09  -134.206320c -7.70c -4.56c

Converged after 18 iterations.

Dipole moment: (-153.637156, 2.908884, 0.093655) |e|*Ang

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

Kinetic:       -234.197723
Potential:      +35.847656
External:        +0.000000
XC:             +68.762244
Entropy (-ST):   -2.508556
Local:           -3.364219
--------------------------
Free energy:   -135.460598
Extrapolated:  -134.206320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47964    1.50899
  0   350     -0.44681    1.37755
  0   351     -0.42759    1.29232
  0   352     -0.40003    1.16185

  1   349     -0.40557    1.18870
  1   350     -0.39470    1.13580
  1   351     -0.36059    0.96611
  1   352     -0.35242    0.92535


Fermi level: -0.36737

No gap

Forces in eV/Ang:
  0 Pd   -0.00933    0.02803   -0.00508
  1 Pd   -0.02207    0.01007    0.00954
  2 Pd    0.01266   -0.00572    0.00886
  3 Pd    0.01719   -0.00832    0.04430
  4 Pd    0.01315   -0.00390    0.03023
  5 Pd    0.00634    0.00344    0.05111
  6 Au    0.02038   -0.01693   -0.00260
  7 Au    0.01832    0.00170   -0.00097
  8 Pd    0.00839    0.01432    0.02639
  9 Pd   -0.01231    0.01440    0.02109
 10 Pd   -0.02812   -0.01706    0.00178
 11 Pd    0.01072    0.02113   -0.01509
 12 Pd    0.00099    0.00628    0.00185
 13 Pd   -0.02082    0.00258   -0.01225
 14 Pd    0.00503    0.00003   -0.00753
 15 Pd   -0.00611    0.01536   -0.00161
 16 Pd    0.00928   -0.00816    0.01655
 17 Pd   -0.03421   -0.01333   -0.01499
 18 Pd   -0.00660   -0.00227   -0.01852
 19 Au   -0.01792    0.03325    0.02856
 20 Pd   -0.01067    0.00010   -0.02532
 21 Au    0.00734    0.01828   -0.00217
 22 Pd   -0.01975   -0.00250   -0.01958
 23 Pd    0.02166    0.00811    0.00647
 24 Pd   -0.02104    0.00055   -0.02555
 25 Au   -0.00503    0.00765    0.00912
 26 Pd    0.00501   -0.02424   -0.00568
 27 Pd    0.01969   -0.00957   -0.02586
 28 Pd    0.00742   -0.00711    0.01256
 29 Au    0.00455   -0.01150   -0.01934
 30 Pd    0.00529   -0.01781   -0.01238
 31 Pd    0.03217   -0.02635   -0.01954
 32 Au   -0.01637   -0.00248    0.00801
 33 Pd   -0.01365    0.00910    0.01544
 34 Au    0.01342    0.01064   -0.03887
 35 Au   -0.01100    0.00022   -0.00027
 36 Pd    0.00453   -0.01366   -0.02274
 37 Pd   -0.00463    0.00862    0.00335
 38 Pd   -0.01311   -0.01136    0.02371
 39 Pd   -0.01677    0.00142   -0.00555
 40 Pd    0.01071    0.02085   -0.02421
 41 Au   -0.00761    0.00751    0.02620
 42 Pd   -0.00092    0.01018    0.01991
 43 Pd   -0.00421   -0.01501   -0.04976
 44 Pd    0.01776    0.00374    0.00978
 45 Pd    0.01097   -0.01537   -0.01459
 46 Pd    0.01813   -0.02353   -0.00184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286705   -0.016004   10.085247    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107749    2.185191   10.061740    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600677    4.010547   10.847073    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807269    1.823043   10.838876    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236530    3.682717   11.508246    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449619    1.487946   11.549860    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.982092    3.330033   12.479725    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.129933    1.137555   12.493006    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710309    2.929593   13.308596    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.923541    0.743132   13.288535    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.360795    2.566586   14.102273    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608126    0.384487   14.062664    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079255    2.177148   14.994874    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265536   -0.010754   14.969082    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792043    1.841015   15.732189    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.600899    4.035692   15.746874    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513046    1.473286   16.511196    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311822    3.664139   16.623458    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169976    1.072630   17.455152    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.933930    3.310844   17.555454    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880423    0.732068   18.174978    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661572    2.969366   18.297336    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579654    0.386905   18.908940    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322622    2.524150   18.899964    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.965724    4.322327   10.016784    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.674197    6.577789    9.976216    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169430    8.467263   10.804504    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.349720    6.227693   10.810450    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.863417    8.101167   11.511500    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.074374    5.881100   11.307691    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.503339    7.707351   12.480050    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.773199    5.508577   12.451253    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.259322    7.324449   13.257710    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.460955    5.106166   13.276841    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.997130    6.947735   14.040400    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.153737    4.732304   14.117228    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.709410    6.570026   14.928860    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.893560    4.396121   14.985719    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379223    6.227010   15.758262    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165636    8.419012   15.745855    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064597    5.819539   16.637955    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.906944    8.042225   16.510964    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787703    5.511696   17.467482    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.602970    7.676323   17.482970    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.521111    5.128547   18.153786    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286624    7.316686   18.158506    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.968552    7.058405   18.923043    ( 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 19:21:16  -134.228068  -3.52
iter:   2 19:22:44  -134.266171  -3.88  -3.06
iter:   3 19:24:12  -134.263111c -4.19  -2.90
iter:   4 19:25:41  -134.210152c -4.69  -2.85
iter:   5 19:27:07  -134.209734c -5.52  -3.63
iter:   6 19:28:33  -134.209587c -5.79  -3.76
iter:   7 19:30:00  -134.209560c -5.90  -3.88
iter:   8 19:31:27  -134.209692c -6.06  -4.05c
iter:   9 19:32:53  -134.209592c -6.54  -4.20c
iter:  10 19:34:21  -134.209667c -6.62  -4.10c
iter:  11 19:35:50  -134.209637c -6.84  -4.31c
iter:  12 19:37:18  -134.209586c -6.86  -4.43c
iter:  13 19:38:47  -134.209576c -7.35  -4.52c
iter:  14 19:40:16  -134.209563c -7.51c -4.68c

Converged after 14 iterations.

Dipole moment: (-153.785665, 2.757208, 0.093005) |e|*Ang

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

Kinetic:       -234.210617
Potential:      +35.867440
External:        +0.000000
XC:             +68.763219
Entropy (-ST):   -2.508784
Local:           -3.375213
--------------------------
Free energy:   -135.463955
Extrapolated:  -134.209563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47878    1.50940
  0   350     -0.44606    1.37851
  0   351     -0.42751    1.29642
  0   352     -0.39882    1.16073

  1   349     -0.40515    1.19138
  1   350     -0.39291    1.13179
  1   351     -0.35979    0.96698
  1   352     -0.35183    0.92729


Fermi level: -0.36639

No gap

Forces in eV/Ang:
  0 Pd   -0.00852    0.01575    0.00954
  1 Pd   -0.00664   -0.00535    0.01303
  2 Pd    0.00161   -0.01045    0.00804
  3 Pd    0.01019   -0.00102    0.02685
  4 Pd   -0.00526    0.00103    0.02836
  5 Pd    0.00182    0.00181    0.03555
  6 Au    0.01233    0.00315   -0.00151
  7 Au    0.00252   -0.00369   -0.00711
  8 Pd    0.01038    0.00706    0.02126
  9 Pd   -0.00028   -0.00418    0.01086
 10 Pd   -0.00808   -0.01268    0.01371
 11 Pd    0.01134    0.00153    0.01274
 12 Pd   -0.00659    0.00607    0.00569
 13 Pd   -0.01967    0.00533   -0.01059
 14 Pd    0.00345    0.01081   -0.00030
 15 Pd   -0.00846    0.00494    0.00630
 16 Pd    0.00590   -0.00132    0.01472
 17 Pd   -0.01439   -0.00707   -0.00294
 18 Pd   -0.00567   -0.00304   -0.01547
 19 Au   -0.01469    0.01526    0.01067
 20 Pd   -0.01204    0.00262   -0.01268
 21 Au    0.00813    0.00322   -0.00674
 22 Pd   -0.00159    0.00888   -0.01128
 23 Pd    0.00824   -0.00467   -0.01248
 24 Pd    0.00150   -0.01050   -0.00246
 25 Au    0.00474    0.00700    0.00802
 26 Pd    0.00717   -0.00244   -0.00229
 27 Pd    0.00652   -0.00420   -0.01451
 28 Pd    0.00397    0.00548    0.00801
 29 Au    0.00383   -0.00613   -0.00282
 30 Pd    0.00012   -0.00142   -0.01486
 31 Pd    0.01064   -0.01807   -0.01515
 32 Au   -0.00637   -0.00993    0.01018
 33 Pd    0.00269    0.00013    0.00273
 34 Au    0.01235    0.00386   -0.01610
 35 Au    0.00156   -0.00418    0.00545
 36 Pd   -0.00469    0.00733   -0.01130
 37 Pd   -0.00504    0.00488   -0.00315
 38 Pd   -0.01176    0.00006    0.01083
 39 Pd   -0.02104    0.00394   -0.00299
 40 Pd   -0.00453    0.00528   -0.01941
 41 Au    0.00071    0.00173   -0.00363
 42 Pd    0.00916    0.00185    0.00551
 43 Pd    0.00522   -0.00554   -0.03450
 44 Pd    0.01107    0.00622    0.00561
 45 Pd    0.00169   -0.00365   -0.01679
 46 Pd    0.00578   -0.00883   -0.00509

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    43.306    43.306   0.3% |
 Symmetrize density:                         0.001     0.001   0.0% |
Forces:                                    197.712   197.712   1.4% ||
Hamiltonian:                                27.760     0.161   0.0% |
 Atomic:                                     3.406     2.305   0.0% |
  XC Correction:                             1.101     1.101   0.0% |
 Calculate atomic Hamiltonians:             17.474    17.474   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.076     0.076   0.0% |
 XC 3D grid:                                 6.639     6.639   0.0% |
LCAO initialization:                       139.271     0.414   0.0% |
 LCAO eigensolver:                           7.747     0.003   0.0% |
  Calculate projections:                     0.074     0.074   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.465     0.465   0.0% |
  Potential matrix:                          7.093     7.093   0.0% |
  Sum over cells:                            0.054     0.054   0.0% |
 LCAO to grid:                             129.432   129.432   0.9% |
 Set positions (LCAO WFS):                   1.678     0.367   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.953     0.953   0.0% |
  ST tci:                                    0.284     0.284   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                1.342     1.342   0.0% |
Redistribute:                                0.075     0.075   0.0% |
SCF-cycle:                               13856.045   375.422   2.6% ||
 Davidson:                               11700.804  2184.825  15.2% |-----|
  Apply H:                                1202.988  1177.241   8.2% |--|
   HMM T:                                   25.747    25.747   0.2% |
  Subspace diag:                          1980.493     0.059   0.0% |
   calc_h_matrix:                         1470.020   306.147   2.1% ||
    Apply H:                              1163.873  1138.111   7.9% |--|
     HMM T:                                 25.762    25.762   0.2% |
   diagonalize:                             50.644    50.644   0.4% |
   rotate_psi:                             459.769   459.769   3.2% ||
  calc. matrices:                         4273.456  1921.848  13.4% |----|
   Apply H:                               2351.607  2301.404  16.1% |-----|
    HMM T:                                  50.203    50.203   0.4% |
  diagonalize:                            1219.126  1219.126   8.5% |--|
  rotate_psi:                              839.916   839.916   5.9% |-|
 Density:                                 1129.171     0.014   0.0% |
  Atomic density matrices:                   2.714     2.714   0.0% |
  Mix:                                     491.451   491.451   3.4% ||
  Multipole moments:                         0.224     0.224   0.0% |
  Pseudo density:                          634.768   634.756   4.4% |-|
   Symmetrize density:                       0.012     0.012   0.0% |
 Hamiltonian:                              610.423     3.438   0.0% |
  Atomic:                                   64.305    40.573   0.3% |
   XC Correction:                           23.732    23.732   0.2% |
  Calculate atomic Hamiltonians:           392.447   392.447   2.7% ||
  Communicate:                               0.280     0.280   0.0% |
  Poisson:                                   1.854     1.854   0.0% |
  XC 3D grid:                              148.098   148.098   1.0% |
 Orthonormalize:                            40.225     0.005   0.0% |
  calc_s_matrix:                             6.113     6.113   0.0% |
  inverse-cholesky:                          1.070     1.070   0.0% |
  projections:                              23.271    23.271   0.2% |
  rotate_psi_s:                              9.766     9.766   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      62.104    62.104   0.4% |
-------------------------------------------------------------------
Total:                                             14327.617 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 19:40:47 2023
