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

User:   lacmarco@node437.cluster
Date:   Mon Mar 27 12:48:31 2023
Arch:   x86_64
Pid:    8879
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: -13577760.494947

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): 54566, 54666
  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: 54*54*125 grid
  Fine grid: 108*108*250 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 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.08 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Pd    Au     AAu    Pd     Pd       
                                                            
            Pd     Pd    APd    PPd    Pd     Pd            
       Pd     Pd    PPd    PPd    Pd     Au                 
                          Pd     Pd     Au     Pd           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Pd    APd    PPd    PPd    Au               
           Pd    PAu    PPd    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Au     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:56:38  -234.526879
iter:   2 12:59:46  -217.676877  -1.31  -1.20
iter:   3 13:02:54  -211.966426  -1.35  -1.27
iter:   4 13:06:05  -231.537695  -0.80  -1.32
iter:   5 13:09:13  -198.197335  -1.03  -1.37
iter:   6 13:12:24  -187.309773  -1.89  -1.73
iter:   7 13:15:36  -183.299022  -2.04  -1.80
iter:   8 13:18:45  -182.489691  -2.46  -1.85
iter:   9 13:21:48  -181.504508  -2.14  -1.94
iter:  10 13:24:55  -181.909312  -2.68  -2.08
iter:  11 13:28:09  -181.616423c -3.00  -2.11
iter:  12 13:31:10  -181.079622  -3.09  -2.17
iter:  13 13:34:16  -180.982531  -3.29  -2.27
iter:  14 13:37:22  -180.881237c -3.14  -2.38
iter:  15 13:40:26  -180.843986c -3.63  -2.48
iter:  16 13:43:30  -180.880576c -3.91  -2.59
iter:  17 13:46:46  -180.830071c -3.80  -2.60
iter:  18 13:49:55  -180.760854c -3.78  -2.69
iter:  19 13:53:01  -180.742711c -3.83  -2.90
iter:  20 13:56:05  -180.736171c -4.69  -3.09
iter:  21 13:59:19  -180.733945c -5.00  -3.19
iter:  22 14:02:30  -180.740341c -5.02  -3.25
iter:  23 14:05:39  -180.734820c -5.04  -3.18
iter:  24 14:08:47  -180.731857c -5.38  -3.30
iter:  25 14:12:28  -180.731588c -5.75  -3.39
iter:  26 14:15:34  -180.732082c -5.41  -3.45
iter:  27 14:18:45  -180.731387c -5.78  -3.56
iter:  28 14:21:58  -180.732109c -6.07  -3.60
iter:  29 14:25:07  -180.731950c -6.14  -3.61
iter:  30 14:28:11  -180.731639c -6.42  -3.62
iter:  31 14:31:19  -180.731747c -6.45  -3.71
iter:  32 14:34:33  -180.731927c -6.42  -3.82
iter:  33 14:37:43  -180.731669c -6.59  -3.91
iter:  34 14:40:52  -180.731816c -6.49  -3.95
iter:  35 14:44:08  -180.731621c -6.62  -4.00
iter:  36 14:47:16  -180.731550c -6.66  -3.98
iter:  37 14:50:31  -180.731423c -7.12  -4.14c
iter:  38 14:53:40  -180.731385c -7.61c -4.25c

Converged after 38 iterations.

Dipole moment: (-29.626055, 1.312636, 0.068009) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -302.453971
Potential:      +36.010155
External:        +0.000000
XC:             +91.920917
Entropy (-ST):   -3.502079
Local:           -4.457446
--------------------------
Free energy:   -182.482425
Extrapolated:  -180.731385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50088    1.44377
  0   470     -0.49536    1.42134
  0   471     -0.47363    1.32806
  0   472     -0.46287    1.27926

  1   469     -0.44061    1.17379
  1   470     -0.43543    1.14856
  1   471     -0.41384    1.04169
  1   472     -0.40802    1.01262


Fermi level: -0.40549

No gap

Forces in eV/Ang:
  0 Pd   -0.24216   -0.04575   -0.05264
  1 Pd   -0.05927    0.20705   -0.04332
  2 Au    0.03347    0.24835   -0.82149
  3 Pd    0.09949    0.12118    0.08182
  4 Pd   -0.03131   -0.01119    0.11738
  5 Pd    0.39382    0.26431    0.20947
  6 Pd    0.08455    0.15463   -0.00944
  7 Au   -0.13830    0.39194   -0.20110
  8 Pd    0.38092    0.25572    0.12023
  9 Pd    0.21531   -0.09038    0.14059
 10 Pd    0.00104    0.06099   -0.02487
 11 Pd   -0.42174   -0.00304    0.01399
 12 Au   -0.32810   -0.11285    0.45335
 13 Pd   -0.03521   -0.14193   -0.21142
 14 Pd   -0.03294   -0.06126   -0.24688
 15 Pd    0.06853   -0.11571    0.11898
 16 Pd    0.12650    0.00126    0.09568
 17 Pd   -0.12148   -0.01453    0.09200
 18 Pd   -0.31367   -0.06642   -0.14452
 19 Au    0.08100   -0.34193    0.27299
 20 Pd   -0.27248   -0.11217    0.23780
 21 Pd   -0.27429   -0.25928   -0.29471
 22 Pd    0.09937   -0.08571   -0.03961
 23 Pd    0.13052   -0.44591    0.15737
 24 Au    0.19915   -0.28798    0.41542
 25 Pd   -0.19146   -0.06808   -0.13820
 26 Pd    0.27776    0.16810   -0.02229
 27 Pd    0.08136    0.14991   -0.09932
 28 Au    0.10601    0.16940    0.47951
 29 Pd    0.02873    0.15754    0.06780
 30 Pd   -0.16580    0.02809   -0.02365
 31 Pd    0.14406    0.23932    0.00316
 32 Pd   -0.09060   -0.12157    0.09153
 33 Pd    0.04928    0.12394    0.07985
 34 Pd    0.06120   -0.08078    0.08118
 35 Pd    0.02107    0.18581   -0.22871
 36 Pd   -0.29168    0.03967   -0.27651
 37 Pd   -0.08298   -0.18216   -0.00655
 38 Pd   -0.02012    0.04121    0.08787
 39 Pd   -0.38878   -0.00160   -0.04338
 40 Au    0.01328    0.06675   -0.23899
 41 Au    0.00071    0.26514    0.22727
 42 Pd    0.22842    0.04978   -0.04226
 43 Pd   -0.07059   -0.10935   -0.11826
 44 Pd    0.12866    0.09260    0.06642
 45 Pd    0.29952   -0.07536    0.14552
 46 Pd   -0.06738   -0.12425    0.20500
 47 Au   -0.08938   -0.18793   -0.45811
 48 Au    0.12173   -0.06824   -0.68099
 49 Pd    0.11585   -0.22352    0.00919
 50 Au    0.18682   -0.00798   -0.43544
 51 Pd    0.02812    0.11025   -0.09349
 52 Pd   -0.03685   -0.19764    0.06979
 53 Pd    0.18916    0.12696    0.38539
 54 Pd    0.20541   -0.13852    0.24052
 55 Pd    0.07868    0.09328   -0.21393
 56 Pd   -0.23235    0.18835   -0.06356
 57 Au   -0.03754   -0.24452    0.04894
 58 Au   -0.24346   -0.04230    0.05206
 59 Pd    0.00501   -0.02937    0.29080
 60 Pd    0.03540    0.00315    0.02217
 61 Pd   -0.10221    0.08052    0.07160
 62 Pd    0.04926    0.01590    0.03724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.678056   -0.004575    9.994736    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115110    2.478077    9.995668    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.543147    0.024835    9.917851    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968514    2.469490   10.008182    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374199    3.275377   12.328570    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.997947    0.845555   12.337779    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.548255    3.291959   12.315889    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.107206    0.858318   12.296723    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.577892    1.663820   14.645688    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.980096    4.086582   14.647724    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377433    1.644347   14.631178    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.753920    4.095316   14.635064    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.182048    4.903459   16.995833    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792573    2.443179   16.929356    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.955271    2.451246   16.925810    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.546653    4.903173   10.011898    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.971215    7.372243   10.009568    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.365181    4.913291   10.009200    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.764727    7.365474    9.985548    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.222958    8.157047   12.344132    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.768846    5.722651   12.340612    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.349900    8.165312   12.287362    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.968501    5.725297   12.312871    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.390381    6.508401   14.649402    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.816009    8.981566   14.675207    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.195712    6.546184   14.619845    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.661398    9.027174   14.631437    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.385466    0.014991   16.940566    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.644223    7.389056   16.998449    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.542673    0.015754   16.957278    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.779514    7.374925   16.948133    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.391735    0.023932   10.000316    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.787034    2.445215   10.009153    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.869671    0.012394   10.007985    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.289628    2.449294   10.008118    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.704379    3.295077   12.293961    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.254339    0.823091   12.289182    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.206560    3.258280   12.316178    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.794082    0.823245   12.325619    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.175980    1.638088   14.629327    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.634950    4.102295   14.609766    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.702343    1.664762   14.656392    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.143878    4.100598   14.629439    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.532742    4.903809   16.938672    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.133902    2.466632   16.957140    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.732224    4.907208   16.965050    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.276769    2.444947   16.970997    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.205921    4.895951    9.954189    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.645796    7.365292    9.931901    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.713857    4.892392   10.000919    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.139718    7.371318    9.956456    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.542613    8.202265   12.307484    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.117351    5.714105   12.323812    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.071303    8.203936   12.355371    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.654164    5.720016   12.340884    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060255    6.562320   14.612272    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.447916    9.029199   14.627309    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.536046    6.528541   14.638559    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.934219    9.006134   14.638871    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702773   -0.002937   16.979578    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.962105    7.372431   16.952715    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.854522    0.008052   16.957658    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.125962    7.373706   16.954221    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:58:20  -193.155464  -1.36
iter:   2 15:01:31  -194.639379  -1.44  -1.82
iter:   3 15:04:41  -192.789980  -1.80  -1.80
iter:   4 15:07:52  -183.299392  -2.30  -1.81
iter:   5 15:11:06  -181.655224  -2.88  -2.17
iter:   6 15:14:17  -181.341752  -3.09  -2.43
iter:   7 15:17:28  -181.225240c -3.23  -2.53
iter:   8 15:20:36  -181.140976c -3.77  -2.63
iter:   9 15:23:50  -181.118690c -3.59  -2.78
iter:  10 15:26:58  -181.107667c -4.22  -2.92
iter:  11 15:30:13  -181.105398c -4.65  -3.01
iter:  12 15:33:23  -181.106633c -4.83  -3.07
iter:  13 15:36:28  -181.100807c -4.61  -3.07
iter:  14 15:39:38  -181.097524c -4.97  -3.21
iter:  15 15:42:48  -181.097206c -5.24  -3.29
iter:  16 15:45:56  -181.095959c -5.46  -3.40
iter:  17 15:49:12  -181.096443c -5.59  -3.45
iter:  18 15:52:30  -181.096305c -5.57  -3.49
iter:  19 15:55:41  -181.094950c -5.73  -3.48
iter:  20 15:58:54  -181.094598c -5.92  -3.64
iter:  21 16:02:06  -181.094651c -5.90  -3.69
iter:  22 16:05:17  -181.094282c -6.03  -3.78
iter:  23 16:08:29  -181.094743c -5.94  -3.87
iter:  24 16:11:45  -181.094390c -6.46  -3.89
iter:  25 16:14:59  -181.094536c -6.78  -4.01c
iter:  26 16:18:06  -181.094474c -6.71  -4.02c
iter:  27 16:21:23  -181.094628c -6.91  -4.12c
iter:  28 16:24:39  -181.094568c -6.93  -4.19c
iter:  29 16:27:53  -181.094706c -7.29  -4.29c
iter:  30 16:30:59  -181.094648c -7.29  -4.32c
iter:  31 16:34:06  -181.094713c -7.55c -4.27c

Converged after 31 iterations.

Dipole moment: (-26.057853, -2.490103, 0.074617) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -317.540056
Potential:      +48.649445
External:        +0.000000
XC:             +94.002353
Entropy (-ST):   -3.509095
Local:           -4.451909
--------------------------
Free energy:   -182.849261
Extrapolated:  -181.094713

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50649    1.44204
  0   470     -0.50038    1.41714
  0   471     -0.48384    1.34654
  0   472     -0.46467    1.25957

  1   469     -0.44699    1.17544
  1   470     -0.43855    1.13423
  1   471     -0.42250    1.05473
  1   472     -0.41306    1.00759


Fermi level: -0.41154

No gap

Forces in eV/Ang:
  0 Pd   -0.05067   -0.01116   -0.05210
  1 Pd    0.00730    0.08052   -0.09989
  2 Au    0.01405    0.00621   -0.22858
  3 Pd    0.03943    0.06098    0.07526
  4 Pd    0.00856    0.01542    0.03760
  5 Pd   -0.03830    0.00062   -0.05723
  6 Pd    0.08472    0.06409    0.03130
  7 Au    0.07835   -0.12846    0.03100
  8 Pd    0.03389    0.01903   -0.06679
  9 Pd    0.09228   -0.00215    0.09165
 10 Pd    0.03240    0.06349    0.00023
 11 Pd   -0.04353   -0.04536    0.11757
 12 Au   -0.06815   -0.02183    0.11452
 13 Pd   -0.03784   -0.06433   -0.11420
 14 Pd    0.03380   -0.01294   -0.07067
 15 Pd    0.03494   -0.02146    0.06780
 16 Pd   -0.02036   -0.03514   -0.02033
 17 Pd   -0.03134   -0.03233    0.07360
 18 Pd    0.00415   -0.00587   -0.01282
 19 Au    0.02014    0.12823   -0.27207
 20 Pd   -0.01179   -0.14021   -0.04491
 21 Pd    0.00442    0.01952    0.08191
 22 Pd   -0.05229   -0.04758    0.06432
 23 Pd   -0.08409   -0.11826    0.14966
 24 Au   -0.09093    0.14453   -0.05942
 25 Pd    0.05778   -0.19422    0.23204
 26 Pd    0.03761    0.04442    0.10778
 27 Pd    0.03711    0.07915   -0.03331
 28 Au   -0.00293   -0.01668    0.15771
 29 Pd    0.04145    0.09091    0.06763
 30 Pd   -0.03884   -0.04675    0.08932
 31 Pd    0.04069    0.02798    0.07445
 32 Pd   -0.03837   -0.03347    0.08255
 33 Pd   -0.03074    0.04202   -0.00789
 34 Pd    0.01577   -0.01884   -0.00084
 35 Pd   -0.01463    0.02691   -0.02923
 36 Pd   -0.04389    0.02911    0.07729
 37 Pd   -0.08821    0.01779   -0.04893
 38 Pd   -0.01044    0.02059    0.02055
 39 Pd   -0.07083    0.05451   -0.01282
 40 Au   -0.12672    0.03311    0.18416
 41 Au    0.01794   -0.08836    0.02467
 42 Pd    0.06614   -0.03819   -0.04009
 43 Pd    0.01137   -0.05696   -0.02511
 44 Pd    0.06035    0.03026    0.06469
 45 Pd    0.02335   -0.02806   -0.02788
 46 Pd   -0.05918   -0.00464    0.06595
 47 Au   -0.03194   -0.02627   -0.12974
 48 Au    0.01463    0.01209   -0.19781
 49 Pd    0.01930   -0.01788   -0.02354
 50 Au    0.04880   -0.00947   -0.15952
 51 Pd   -0.08179   -0.05418   -0.03152
 52 Pd    0.05639    0.04498   -0.08584
 53 Pd    0.07390   -0.01239   -0.13791
 54 Pd   -0.00481    0.01267   -0.19952
 55 Pd   -0.03591    0.04597    0.10348
 56 Pd    0.01257    0.03273    0.04186
 57 Au    0.06758    0.01606   -0.04319
 58 Au    0.05355    0.01379   -0.01738
 59 Pd   -0.02738    0.01284    0.13547
 60 Pd   -0.00103    0.00035   -0.01793
 61 Pd   -0.04526    0.01874    0.03055
 62 Pd    0.03642    0.03398   -0.03493

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.668785   -0.006500    9.988250    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114984    2.490051    9.984127    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.545196    0.029364    9.880233    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974348    2.478005   10.017640    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374644    3.276881   12.334483    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.999891    0.849725   12.334803    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558785    3.301331   12.319147    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.113585    0.850424   12.296975    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.587491    1.669859   14.640288    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.993477    4.084946   14.659877    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380974    1.652201   14.630817    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.742639    4.090334   14.648074    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.169541    4.899333   17.015328    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787909    2.433977   16.913650    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958437    2.448887   16.914289    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.551518    4.899042   10.021121    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.970963    7.368439   10.008840    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.359887    4.909548   10.018635    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.760311    7.363805    9.981910    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.226407    8.165693   12.318767    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.763334    5.705656   12.339416    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.346125    8.163412   12.291700    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.964354    5.718790   12.319254    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.383258    6.488615   14.668127    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.809206    8.992822   14.675188    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.199028    6.523996   14.642946    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.669800    9.034616   14.642817    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.390766    0.025929   16.935401    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.645550    7.389869   17.023049    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547628    0.028090   16.965688    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.772716    7.370274   16.957485    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.398398    0.030691   10.008465    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.781453    2.439687   10.019554    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.867091    0.018889   10.008366    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292293    2.445990   10.009286    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.703115    3.300888   12.287232    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.245037    0.826873   12.293300    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.195675    3.257388   12.310752    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.792633    0.826125   12.329218    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.162241    1.643994   14.627258    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.621369    4.106933   14.626095    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.704306    1.659263   14.662603    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.154618    4.097215   14.624421    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.532884    4.895914   16.934105    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.142465    2.471361   16.965209    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.739413    4.902986   16.964274    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.269285    2.442514   16.981354    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.201059    4.890176    9.932964    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.649277    7.365548    9.899811    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.717754    4.886978    9.998501    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.147927    7.370163    9.932344    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.534151    8.198082   12.302604    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122914    5.715932   12.315556    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.082279    8.204558   12.346347    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.656829    5.719244   12.322909    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.057569    6.568769   14.620210    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.445678    9.035683   14.630877    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.542816    6.526493   14.634620    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.936267    9.006979   14.637789    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.699872   -0.001996   16.998829    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.962543    7.372518   16.951109    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.848012    0.011340   16.962092    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.130689    7.377650   16.950999    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:38:44  -183.998459  -2.07
iter:   2 16:41:53  -183.742085  -2.10  -2.13
iter:   3 16:45:03  -184.740803  -2.46  -2.16
iter:   4 16:48:15  -181.353371  -3.02  -2.05
iter:   5 16:51:31  -181.218157  -3.82  -2.68
iter:   6 16:54:44  -181.182466c -3.95  -2.88
iter:   7 16:57:54  -181.173792c -4.44  -3.04
iter:   8 17:01:04  -181.167739c -4.34  -3.14
iter:   9 17:04:16  -181.169019c -4.89  -3.27
iter:  10 17:07:28  -181.165126c -5.20  -3.29
iter:  11 17:10:38  -181.164620c -5.56  -3.41
iter:  12 17:14:20  -181.163904c -5.52  -3.47
iter:  13 17:17:28  -181.163089c -5.40  -3.58
iter:  14 17:20:37  -181.163180c -5.91  -3.69
iter:  15 17:23:53  -181.163492c -6.19  -3.72
iter:  16 17:27:02  -181.162753c -6.27  -3.74
iter:  17 17:30:10  -181.162818c -6.15  -3.81
iter:  18 17:33:18  -181.162643c -6.29  -3.93
iter:  19 17:36:47  -181.162437c -6.60  -4.02c
iter:  20 17:39:55  -181.162489c -6.73  -4.13c
iter:  21 17:43:23  -181.162619c -6.81  -4.12c
iter:  22 17:46:35  -181.162426c -7.09  -4.19c
iter:  23 17:50:16  -181.162516c -6.93  -4.26c
iter:  24 17:53:27  -181.162520c -7.36  -4.35c
iter:  25 17:56:38  -181.162524c -7.69c -4.42c

Converged after 25 iterations.

Dipole moment: (-24.607052, -4.382291, 0.078015) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -322.751440
Potential:      +52.978739
External:        +0.000000
XC:             +94.847316
Entropy (-ST):   -3.504442
Local:           -4.484919
--------------------------
Free energy:   -182.914745
Extrapolated:  -181.162524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50741    1.42977
  0   470     -0.50379    1.41490
  0   471     -0.48809    1.34786
  0   472     -0.46784    1.25593

  1   469     -0.45123    1.17685
  1   470     -0.44131    1.12841
  1   471     -0.42664    1.05570
  1   472     -0.41547    0.99990


Fermi level: -0.41549

No gap

Forces in eV/Ang:
  0 Pd    0.00996    0.00186   -0.00424
  1 Pd    0.03589   -0.02122   -0.03686
  2 Au   -0.00873    0.02480   -0.12581
  3 Pd   -0.00277    0.00394    0.02362
  4 Pd    0.00229   -0.00281    0.04465
  5 Pd   -0.07589   -0.05376   -0.07109
  6 Pd    0.00529   -0.03195    0.03205
  7 Au    0.04302   -0.03294   -0.07535
  8 Pd   -0.03303   -0.02854   -0.07077
  9 Pd    0.00909    0.01628    0.07679
 10 Pd   -0.01693   -0.00541   -0.06353
 11 Pd    0.04735   -0.00522    0.10113
 12 Au   -0.02726   -0.01959    0.12357
 13 Pd   -0.01497   -0.00202    0.01364
 14 Pd    0.03746    0.01117    0.02214
 15 Pd    0.01590    0.00849   -0.00703
 16 Pd   -0.01561   -0.02624   -0.01193
 17 Pd    0.00037   -0.01065    0.02180
 18 Pd    0.03144   -0.00162   -0.00624
 19 Au    0.03180    0.00320   -0.05834
 20 Pd    0.07352    0.00401    0.00259
 21 Pd    0.02977   -0.00923    0.08654
 22 Pd   -0.00557    0.02252    0.06736
 23 Pd    0.01260    0.01467    0.10343
 24 Au    0.04448   -0.04601   -0.03306
 25 Pd   -0.00698    0.06218    0.05174
 26 Pd   -0.08604   -0.04791    0.01623
 27 Pd   -0.00010    0.00995    0.03454
 28 Au   -0.01700   -0.01055    0.09672
 29 Pd   -0.00123    0.01726    0.03003
 30 Pd   -0.00881    0.01196    0.04827
 31 Pd   -0.00869   -0.02993    0.02655
 32 Pd   -0.01021    0.00698    0.01580
 33 Pd   -0.02343    0.00887   -0.02101
 34 Pd   -0.00025   -0.00249   -0.02065
 35 Pd   -0.00789   -0.04244    0.08609
 36 Pd    0.03116    0.01692    0.09109
 37 Pd   -0.00521    0.07567   -0.00698
 38 Pd   -0.01301   -0.01111    0.02968
 39 Pd    0.07708    0.02640   -0.01026
 40 Au   -0.00007   -0.05016    0.05453
 41 Au   -0.02799    0.02571    0.01956
 42 Pd   -0.03951   -0.02664   -0.04706
 43 Pd    0.02716   -0.00330    0.00097
 44 Pd    0.01352   -0.00418    0.03168
 45 Pd   -0.02245   -0.01334   -0.02685
 46 Pd   -0.03009    0.00599    0.02691
 47 Au   -0.00849    0.00359   -0.08266
 48 Au    0.01306    0.00937   -0.12025
 49 Pd   -0.00745    0.04275   -0.07174
 50 Au   -0.00124   -0.00761   -0.11793
 51 Pd   -0.03385   -0.03507   -0.02181
 52 Pd   -0.00129    0.07251   -0.04589
 53 Pd   -0.01842   -0.04329   -0.13501
 54 Pd   -0.05769    0.04780   -0.11116
 55 Pd   -0.02782    0.00618    0.04688
 56 Pd    0.06232   -0.02394    0.00425
 57 Au   -0.01523    0.04871   -0.02203
 58 Au    0.01550    0.02078    0.01137
 59 Pd   -0.01477    0.01290    0.07438
 60 Pd   -0.01628    0.00621    0.00488
 61 Pd    0.01282   -0.01029    0.01711
 62 Pd    0.03059    0.01458   -0.02822

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.665263   -0.007232    9.984984    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119372    2.492861    9.974703    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.544985    0.035810    9.844735    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.976718    2.482386   10.024760    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374929    3.276994   12.343310    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.992820    0.845658   12.325468    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.563871    3.301441   12.324566    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120852    0.845442   12.285831    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.588878    1.669793   14.629574    ( 0.0000,  0.0000,  0.0000)
   9 Pd     8.000894    4.085978   14.675426    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380028    1.654735   14.622067    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.742299    4.087784   14.666434    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.159355    4.894532   17.041671    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783986    2.429477   16.908431    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.964404    2.449145   16.911535    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.555836    4.897967   10.024287    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.969537    7.363546   10.007548    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.357266    4.906663   10.025564    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.761018    7.362581    9.978883    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.232397    8.167282   12.303257    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.769492    5.699264   12.340728    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.347079    8.159947   12.303093    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.962672    5.718888   12.330353    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.383086    6.480640   14.689750    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.813809    8.989132   14.673231    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.198186    6.523707   14.657539    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.663069    9.031965   14.649043    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.393188    0.032174   16.937514    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.644399    7.389766   17.047848    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.549461    0.035870   16.973193    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.768054    7.370321   16.967227    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.400547    0.030606   10.015028    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.777500    2.437862   10.026035    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.863309    0.023199   10.006178    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.293604    2.443962   10.007444    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.701722    3.298471   12.294877    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.244038    0.830758   12.305327    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.190478    3.266071   12.307784    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790245    0.825949   12.335023    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.165154    1.649681   14.624871    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.616434    4.102349   14.637968    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.701302    1.662233   14.668844    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.154660    4.092711   14.616047    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536141    4.891917   16.931852    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.148185    2.473094   16.972800    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.740842    4.899204   16.961269    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.262117    2.441680   16.989972    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.197606    4.887415    9.911409    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.653023    7.366489    9.867923    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.718882    4.889360    9.988099    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.151893    7.368676    9.905157    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.526685    8.192517   12.297344    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.124573    5.725103   12.306807    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.084987    8.199767   12.327301    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.651334    5.724513   12.302887    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053336    6.572522   14.628121    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.451787    9.035996   14.632382    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.543058    6.530786   14.630522    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.937647    9.009810   14.639214    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.696863   -0.000103   17.017562    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.960742    7.373397   16.951299    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.846717    0.011656   16.966431    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.136801    7.381142   16.946269    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:01:22  -182.048828  -2.42
iter:   2 18:04:48  -183.090746  -2.56  -2.35
iter:   3 18:08:19  -182.209182  -2.82  -2.20
iter:   4 18:11:31  -181.237854  -3.62  -2.30
iter:   5 18:14:47  -181.212740  -4.37  -2.95
iter:   6 18:18:03  -181.205701c -4.48  -3.08
iter:   7 18:21:27  -181.199772c -4.79  -3.16
iter:   8 18:24:44  -181.197406c -4.74  -3.32
iter:   9 18:27:55  -181.197328c -5.42  -3.46
iter:  10 18:31:08  -181.197578c -5.44  -3.51
iter:  11 18:34:17  -181.197715c -5.57  -3.51
iter:  12 18:37:27  -181.195978c -5.67  -3.57
iter:  13 18:40:39  -181.195553c -5.98  -3.85
iter:  14 18:44:00  -181.195645c -6.44  -3.93
iter:  15 18:47:11  -181.195421c -6.50  -3.98
iter:  16 18:50:33  -181.195185c -6.47  -4.07c
iter:  17 18:53:58  -181.195374c -6.50  -4.02c
iter:  18 18:57:11  -181.195078c -6.80  -4.12c
iter:  19 19:00:31  -181.195053c -7.25  -4.31c
iter:  20 19:03:52  -181.195154c -7.09  -4.40c
iter:  21 19:07:14  -181.195154c -7.28  -4.51c
iter:  22 19:10:29  -181.195131c -7.67c -4.63c

Converged after 22 iterations.

Dipole moment: (-25.630798, -5.999895, 0.081103) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -327.914257
Potential:      +57.212044
External:        +0.000000
XC:             +95.774727
Entropy (-ST):   -3.495187
Local:           -4.520051
--------------------------
Free energy:   -182.942725
Extrapolated:  -181.195131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51120    1.43042
  0   470     -0.50573    1.40789
  0   471     -0.49056    1.34277
  0   472     -0.47211    1.25894

  1   469     -0.45502    1.17762
  1   470     -0.44445    1.12599
  1   471     -0.42885    1.04865
  1   472     -0.41695    0.98918


Fermi level: -0.41912

No gap

Forces in eV/Ang:
  0 Pd    0.01832   -0.00831    0.03750
  1 Pd    0.00929   -0.02524    0.01711
  2 Au   -0.00701   -0.01112   -0.05850
  3 Pd   -0.02167   -0.02701   -0.00500
  4 Pd   -0.00390    0.00919    0.03844
  5 Pd   -0.03925   -0.07656   -0.04736
  6 Pd   -0.03799   -0.01833   -0.00108
  7 Au   -0.02030   -0.01025   -0.05699
  8 Pd   -0.06107   -0.04981   -0.00535
  9 Pd   -0.04904    0.02465    0.02122
 10 Pd   -0.02977   -0.08013   -0.03554
 11 Pd    0.08256    0.04001    0.03692
 12 Au    0.01370    0.01680    0.06831
 13 Pd    0.00404    0.00639    0.05827
 14 Pd    0.01459   -0.00212    0.02965
 15 Pd   -0.01012    0.01485   -0.01242
 16 Pd    0.01123    0.00339    0.02647
 17 Pd    0.02468    0.01252    0.02717
 18 Pd    0.02872    0.01143    0.01509
 19 Au    0.01610   -0.02693   -0.01619
 20 Pd    0.05256    0.07378    0.03865
 21 Pd    0.03311   -0.01854    0.02392
 22 Pd    0.04865    0.02351    0.04057
 23 Pd    0.04403    0.06206    0.03084
 24 Au    0.00084   -0.01102    0.01451
 25 Pd    0.02183    0.06088   -0.01636
 26 Pd   -0.02088   -0.06469   -0.03155
 27 Pd   -0.02616   -0.04394    0.00889
 28 Au   -0.01148   -0.00714    0.03439
 29 Pd   -0.02572   -0.02521   -0.01138
 30 Pd    0.02048    0.04500    0.04032
 31 Pd   -0.03353   -0.04125   -0.02329
 32 Pd    0.01060    0.02469    0.00284
 33 Pd    0.00517   -0.01414    0.02050
 34 Pd    0.00818    0.01498    0.01768
 35 Pd    0.00388   -0.00547    0.01501
 36 Pd    0.04549   -0.00818    0.00288
 37 Pd    0.04632    0.05862    0.00660
 38 Pd    0.00393   -0.02075    0.00843
 39 Pd    0.05893   -0.01391    0.01513
 40 Au   -0.00003    0.06191   -0.03072
 41 Au    0.04523   -0.04261    0.03455
 42 Pd   -0.04245    0.03784   -0.00751
 43 Pd    0.00484    0.03157   -0.00939
 44 Pd   -0.01299   -0.01836   -0.01816
 45 Pd   -0.03167    0.00432   -0.02158
 46 Pd   -0.00048    0.00181    0.02233
 47 Au    0.00874    0.01470   -0.04199
 48 Au   -0.02032    0.01646   -0.07450
 49 Pd   -0.01076    0.01419   -0.03495
 50 Au   -0.00794    0.00021   -0.07497
 51 Pd    0.02475    0.02274   -0.03754
 52 Pd   -0.06132    0.00984   -0.02407
 53 Pd   -0.05925   -0.03497   -0.03344
 54 Pd   -0.02311    0.00159    0.01061
 55 Pd   -0.04514   -0.01847   -0.03702
 56 Pd   -0.01386   -0.01892   -0.03483
 57 Au   -0.04351   -0.00021    0.00321
 58 Au    0.03995    0.01207    0.03651
 59 Pd    0.01148    0.00965   -0.01516
 60 Pd   -0.01708    0.01668    0.02128
 61 Pd    0.03707   -0.00679    0.00198
 62 Pd   -0.01066   -0.00607   -0.00996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.665174   -0.008775    9.987663    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121925    2.492339    9.972085    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.544346    0.036916    9.821015    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975597    2.481636   10.027809    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374629    3.278440   12.351721    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.985670    0.835237   12.315962    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562327    3.300575   12.326646    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121723    0.840955   12.275472    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.582868    1.664279   14.624599    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.999031    4.089204   14.684754    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.376583    1.646696   14.614873    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.751090    4.091201   14.678858    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.156180    4.894586   17.061155    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782548    2.427508   16.911744    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.968627    2.448626   16.912738    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.556636    4.898927   10.025114    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.970348    7.361836   10.010263    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.358795    4.906741   10.032580    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.764405    7.363425    9.979379    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.236756    8.166136   12.292011    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.777331    5.703858   12.345565    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.351162    8.156480   12.310595    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.967483    5.720875   12.339955    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.387263    6.483126   14.703224    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.814025    8.988735   14.674060    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.201392    6.527664   14.663919    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.659501    9.024099   14.648898    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.391448    0.030248   16.938522    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.642723    7.388814   17.063416    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.547588    0.036990   16.975402    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.768223    7.375192   16.976854    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.397965    0.026295   10.015467    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.776775    2.439600   10.030019    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.862321    0.023709   10.008065    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.295417    2.444748   10.009212    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.701552    3.297825   12.298219    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.248177    0.831515   12.310331    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.192972    3.276126   12.306810    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.789782    0.823727   12.338381    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.171545    1.650662   14.625734    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.612659    4.109410   14.640685    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.706377    1.656646   14.675916    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.150902    4.095469   14.611736    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.537840    4.893449   16.929337    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.149610    2.472017   16.974128    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.738214    4.897955   16.957371    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.258677    2.441366   16.996948    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.196920    4.887632    9.896423    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.652087    7.368950    9.844087    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.718414    4.891189    9.980100    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.153298    7.368061    9.883799    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.526070    8.192864   12.290294    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.118340    5.729650   12.299664    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.080019    8.193885   12.315389    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.646988    5.726338   12.294862    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.045849    6.572337   14.627419    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.451776    9.034611   14.629122    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.538822    6.531972   14.628966    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.943651    9.012376   14.644009    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.696894    0.001874   17.024335    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958083    7.375773   16.953744    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.849992    0.011368   16.968681    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.138079    7.382092   16.942995    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:15:10  -181.711886  -2.73
iter:   2 19:18:24  -184.576939  -2.60  -2.45
iter:   3 19:21:33  -181.448080  -2.93  -2.08
iter:   4 19:24:45  -181.226273  -3.86  -2.70
iter:   5 19:28:01  -181.222507c -4.51  -3.17
iter:   6 19:31:12  -181.217335c -4.91  -3.21
iter:   7 19:34:23  -181.214589c -5.06  -3.31
iter:   8 19:37:33  -181.213924c -5.17  -3.48
iter:   9 19:40:44  -181.213328c -5.72  -3.58
iter:  10 19:43:53  -181.213216c -5.91  -3.66
iter:  11 19:47:10  -181.213179c -5.62  -3.76
iter:  12 19:50:15  -181.212747c -6.28  -3.96
iter:  13 19:53:26  -181.212928c -6.47  -4.03c
iter:  14 19:56:38  -181.213433c -6.46  -4.06c
iter:  15 19:59:48  -181.212729c -6.51  -3.92
iter:  16 20:03:05  -181.212692c -6.86  -4.11c
iter:  17 20:06:31  -181.212596c -6.90  -4.33c
iter:  18 20:09:42  -181.212509c -7.18  -4.48c
iter:  19 20:12:55  -181.212563c -7.57c -4.61c

Converged after 19 iterations.

Dipole moment: (-25.501053, -6.269214, 0.082200) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -331.535340
Potential:      +60.208497
External:        +0.000000
XC:             +96.377285
Entropy (-ST):   -3.490601
Local:           -4.517705
--------------------------
Free energy:   -182.957864
Extrapolated:  -181.212563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51515    1.43517
  0   470     -0.50769    1.40442
  0   471     -0.49269    1.33987
  0   472     -0.47565    1.26245

  1   469     -0.45763    1.17679
  1   470     -0.44707    1.12516
  1   471     -0.43037    1.04232
  1   472     -0.41895    0.98524


Fermi level: -0.42190

No gap

Forces in eV/Ang:
  0 Pd    0.00552   -0.01314    0.01935
  1 Pd   -0.00805   -0.00917    0.02064
  2 Au   -0.01394   -0.01344   -0.02876
  3 Pd   -0.01021   -0.01886   -0.00700
  4 Pd   -0.00080   -0.00098    0.04020
  5 Pd   -0.00508   -0.02599   -0.01343
  6 Pd   -0.02539    0.00046   -0.00252
  7 Au   -0.02453    0.00372   -0.01601
  8 Pd   -0.00996   -0.01873    0.01660
  9 Pd   -0.01650   -0.01147   -0.01843
 10 Pd   -0.02128   -0.03251    0.00819
 11 Pd    0.01136    0.01455    0.00082
 12 Au    0.02650    0.02466    0.02821
 13 Pd    0.00332   -0.00557    0.03823
 14 Pd   -0.00671   -0.01713    0.00643
 15 Pd   -0.00345    0.01329    0.00343
 16 Pd    0.02282    0.00722    0.03152
 17 Pd    0.02082    0.01286    0.03453
 18 Pd    0.00384    0.00750    0.00396
 19 Au   -0.00899   -0.01688    0.01737
 20 Pd    0.01677    0.04766    0.03788
 21 Pd    0.01565   -0.01008   -0.00214
 22 Pd    0.02715    0.00554    0.02078
 23 Pd    0.02641    0.03759    0.00190
 24 Au    0.02819   -0.02842    0.00503
 25 Pd    0.00565    0.06676   -0.00589
 26 Pd    0.00053   -0.04381   -0.03099
 27 Pd   -0.01993   -0.04740   -0.01182
 28 Au    0.00316   -0.00444   -0.00297
 29 Pd   -0.01158   -0.02350   -0.01813
 30 Pd    0.02795    0.04100    0.03085
 31 Pd   -0.01039   -0.01506   -0.04105
 32 Pd    0.00990    0.01157    0.01255
 33 Pd    0.01108   -0.00555    0.02189
 34 Pd    0.00456    0.00978    0.02225
 35 Pd    0.00776    0.00146   -0.00095
 36 Pd    0.02292   -0.00576   -0.01469
 37 Pd    0.02907    0.00418    0.00913
 38 Pd    0.00949    0.00448   -0.01362
 39 Pd    0.01904   -0.00926    0.01901
 40 Au    0.03030   -0.00664   -0.02672
 41 Au    0.01408    0.04148   -0.00093
 42 Pd   -0.03729    0.02324    0.00950
 43 Pd   -0.01679    0.02456    0.00593
 44 Pd   -0.00548    0.00390   -0.01731
 45 Pd   -0.01883    0.00811   -0.00459
 46 Pd    0.01520    0.01463   -0.00058
 47 Au    0.01277    0.01624   -0.00637
 48 Au   -0.01511   -0.00686   -0.03847
 49 Pd   -0.01121   -0.00041   -0.00766
 50 Au   -0.00912    0.00358   -0.02481
 51 Pd    0.02706    0.01569   -0.00321
 52 Pd   -0.03129   -0.00416   -0.01938
 53 Pd   -0.01762   -0.02559   -0.00587
 54 Pd    0.00061   -0.01391    0.00436
 55 Pd   -0.01272    0.00055   -0.04384
 56 Pd   -0.01295   -0.02117   -0.03731
 57 Au   -0.02412    0.02246   -0.01711
 58 Au   -0.02454   -0.03079    0.00581
 59 Pd    0.01699    0.00434   -0.00328
 60 Pd   -0.01448    0.01290    0.02767
 61 Pd    0.01060   -0.00317   -0.00476
 62 Pd   -0.03597   -0.00961   -0.00145

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.665457   -0.011179    9.990464    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121946    2.491628    9.972700    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.542259    0.035595    9.806480    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974280    2.479520   10.028803    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374571    3.278853   12.360652    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.981666    0.828109   12.309979    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559379    3.300836   12.327579    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.119911    0.838263   12.270012    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.579832    1.660007   14.624025    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.997380    4.088596   14.686566    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372837    1.640610   14.613436    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.755114    4.093580   14.684858    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.158029    4.897662   17.073094    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782010    2.425386   16.916859    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.969631    2.446009   16.913380    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.556951    4.900927   10.026574    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.973385    7.361690   10.015100    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.361816    4.908086   10.040532    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.766305    7.364644    9.979876    ( 0.0000,  0.0000,  0.0000)
  19 Au    12.237221    8.165102   12.287416    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.782523    5.710221   12.351706    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.354917    8.154295   12.314301    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.971930    5.721866   12.347033    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.391227    6.487927   14.710060    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.817424    8.985920   14.673838    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.203737    6.536531   14.668256    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.658117    9.015735   14.645948    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.388580    0.024022   16.937077    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.642487    7.387575   17.070092    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.545927    0.035222   16.974556    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.771712    7.381901   16.985482    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.396175    0.022970   10.010929    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.777424    2.441400   10.034063    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.862997    0.023649   10.011364    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.296739    2.446110   10.012621    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702345    3.297708   12.299580    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.252403    0.831432   12.311562    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.196659    3.280490   12.307171    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.790748    0.823900   12.337897    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.175994    1.650564   14.628420    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.614395    4.110223   14.640512    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.709675    1.660204   14.678162    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.144925    4.098762   14.610939    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536343    4.896645   16.929226    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.150084    2.472601   16.973143    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.734815    4.898300   16.955009    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.258877    2.443399   16.999815    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.198088    4.889755    9.889064    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.649977    7.368894    9.828550    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.716827    4.891896    9.975793    ( 0.0000,  0.0000,  0.0000)
  50 Au     5.152934    7.368210    9.871340    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.528387    8.194131   12.287330    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.112887    5.731648   12.293403    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.076854    8.188008   12.308122    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.645195    5.725535   12.289616    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.041261    6.572987   14.622792    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.450786    9.031332   14.623490    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.534920    6.536263   14.625322    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.942631    9.009067   14.646025    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.698830    0.003328   17.028119    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.955105    7.378325   16.958181    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.851980    0.010948   16.969157    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.134055    7.381550   16.941166    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:17:45  -181.507056  -2.94
iter:   2 20:20:55  -181.944428  -2.99  -2.59
iter:   3 20:24:07  -181.657399c -3.27  -2.41
iter:   4 20:27:24  -181.226383  -4.00  -2.49
iter:   5 20:30:36  -181.223732c -4.90  -3.27
iter:   6 20:33:48  -181.221753c -5.08  -3.36
iter:   7 20:37:01  -181.220325c -5.26  -3.47
iter:   8 20:40:11  -181.220136c -5.42  -3.60
iter:   9 20:43:19  -181.221056c -5.92  -3.73
iter:  10 20:46:31  -181.219790c -6.07  -3.64
iter:  11 20:49:43  -181.219830c -6.00  -3.83
iter:  12 20:52:54  -181.219697c -6.38  -4.00
iter:  13 20:56:07  -181.219745c -6.63  -4.10c
iter:  14 20:59:18  -181.219704c -6.85  -4.13c
iter:  15 21:02:28  -181.220053c -6.63  -4.23c
iter:  16 21:05:41  -181.219599c -6.82  -4.03c
iter:  17 21:08:53  -181.219604c -7.07  -4.24c
iter:  18 21:12:11  -181.219496c -7.20  -4.50c
iter:  19 21:15:20  -181.219531c -7.58c -4.66c

Converged after 19 iterations.

Dipole moment: (-25.552983, -6.007065, 0.083055) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13577760.494947)

Kinetic:       -332.797040
Potential:      +61.229890
External:        +0.000000
XC:             +96.619747
Entropy (-ST):   -3.488960
Local:           -4.527649
--------------------------
Free energy:   -182.964012
Extrapolated:  -181.219531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51676    1.43722
  0   470     -0.50903    1.40544
  0   471     -0.49383    1.34004
  0   472     -0.47704    1.26382

  1   469     -0.45869    1.17658
  1   470     -0.44813    1.12500
  1   471     -0.43086    1.03928
  1   472     -0.41981    0.98407


Fermi level: -0.42300

No gap

Forces in eV/Ang:
  0 Pd   -0.00041   -0.00602   -0.00259
  1 Pd   -0.00566   -0.00203    0.01323
  2 Au   -0.00767   -0.00916   -0.00411
  3 Pd   -0.00032   -0.00604    0.00665
  4 Pd    0.00359   -0.01052    0.00987
  5 Pd    0.01280    0.00355    0.00071
  6 Pd   -0.00660    0.00069    0.00127
  7 Au   -0.00111    0.00897    0.01668
  8 Pd    0.00874   -0.00034    0.00474
  9 Pd   -0.01533   -0.00005   -0.01023
 10 Pd    0.00664   -0.01154    0.02717
 11 Pd   -0.00178    0.00420    0.00445
 12 Au    0.01769    0.01172   -0.01169
 13 Pd    0.00633   -0.00602    0.01036
 14 Pd   -0.01542   -0.01722   -0.00495
 15 Pd    0.00609    0.01041    0.01236
 16 Pd    0.00619   -0.00015    0.02413
 17 Pd    0.01545    0.00002    0.04031
 18 Pd    0.00082   -0.00109   -0.00529
 19 Au    0.00259   -0.00547    0.00202
 20 Pd    0.00341    0.00323    0.02843
 21 Pd    0.00164    0.00307   -0.00283
 22 Pd    0.00148   -0.00676    0.00508
 23 Pd   -0.00064    0.00333    0.00944
 24 Au   -0.02204    0.01766    0.00895
 25 Pd    0.01094   -0.00999    0.00156
 26 Pd    0.01788   -0.00286   -0.02915
 27 Pd   -0.00400   -0.02963   -0.02131
 28 Au    0.00626    0.00038   -0.00680
 29 Pd    0.00201   -0.01520   -0.01216
 30 Pd    0.01747    0.02516    0.02468
 31 Pd   -0.00099   -0.00265   -0.03426
 32 Pd    0.00288    0.00971    0.01870
 33 Pd    0.00606   -0.00306    0.01146
 34 Pd   -0.00201    0.00479    0.01271
 35 Pd    0.00982    0.00617   -0.01847
 36 Pd    0.00063   -0.00616    0.00294
 37 Pd    0.00201   -0.01497    0.01689
 38 Pd   -0.00128    0.00626   -0.01139
 39 Pd   -0.01691   -0.01204    0.01272
 40 Au   -0.01685    0.01789   -0.01576
 41 Au   -0.00368   -0.02090   -0.00911
 42 Pd    0.01460    0.03246    0.01198
 43 Pd   -0.01858    0.01904   -0.01093
 44 Pd    0.00276    0.01164   -0.00833
 45 Pd   -0.00760    0.01184    0.00791
 46 Pd    0.01053    0.00924   -0.00499
 47 Au    0.00112    0.00582    0.01048
 48 Au   -0.00663   -0.00495   -0.01703
 49 Pd   -0.00459   -0.00279   -0.00798
 50 Au   -0.00091    0.00572    0.00175
 51 Pd    0.00561    0.00355   -0.00936
 52 Pd    0.00781   -0.00659   -0.00832
 53 Pd    0.00436    0.00355   -0.01282
 54 Pd   -0.00339   -0.00904    0.01265
 55 Pd    0.00347   -0.00716   -0.03405
 56 Pd   -0.01740    0.00546   -0.02364
 57 Au   -0.00693   -0.02465    0.00517
 58 Au    0.00875    0.01314    0.00494
 59 Pd    0.00685    0.00516   -0.02666
 60 Pd   -0.00857    0.00547    0.01556
 61 Pd   -0.00804   -0.00004   -0.01135
 62 Pd   -0.02883   -0.00648   -0.00539

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    61.418    61.418   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    318.644   318.644   1.0% |
Hamiltonian:                                33.899     0.145   0.0% |
 Atomic:                                     5.499     3.715   0.0% |
  XC Correction:                             1.785     1.785   0.0% |
 Calculate atomic Hamiltonians:             20.919    20.919   0.1% |
 Communicate:                                0.073     0.073   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.086     0.086   0.0% |
 XC 3D grid:                                 7.175     7.175   0.0% |
LCAO initialization:                       270.156     0.471   0.0% |
 LCAO eigensolver:                          11.323     0.003   0.0% |
  Calculate projections:                     0.204     0.204   0.0% |
  DenseAtomicCorrection:                     0.168     0.168   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           1.573     1.573   0.0% |
  Potential matrix:                          9.279     9.279   0.0% |
  Sum over cells:                            0.080     0.080   0.0% |
 LCAO to grid:                             255.365   255.365   0.8% |
 Set positions (LCAO WFS):                   2.997     0.706   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.636     1.636   0.0% |
  ST tci:                                    0.529     0.529   0.0% |
  mktci:                                     0.120     0.120   0.0% |
PWDescriptor:                                0.667     0.667   0.0% |
Redistribute:                                0.078     0.078   0.0% |
SCF-cycle:                               29664.612   888.838   2.9% ||
 Davidson:                               26236.729  6051.057  19.9% |-------|
  Apply H:                                1773.491  1743.160   5.7% |-|
   HMM T:                                   30.330    30.330   0.1% |
  Subspace diag:                          4132.558     0.048   0.0% |
   calc_h_matrix:                         2619.809   871.160   2.9% ||
    Apply H:                              1748.649  1716.327   5.6% |-|
     HMM T:                                 32.322    32.322   0.1% |
   diagonalize:                             78.202    78.202   0.3% |
   rotate_psi:                            1434.500  1434.500   4.7% |-|
  calc. matrices:                         9150.763  5651.176  18.6% |------|
   Apply H:                               3499.587  3438.057  11.3% |----|
    HMM T:                                  61.529    61.529   0.2% |
  diagonalize:                            2294.512  2294.512   7.5% |--|
  rotate_psi:                             2834.349  2834.349   9.3% |---|
 Density:                                 1558.837     0.010   0.0% |
  Atomic density matrices:                   4.298     4.298   0.0% |
  Mix:                                     603.002   603.002   2.0% ||
  Multipole moments:                         0.227     0.227   0.0% |
  Pseudo density:                          951.300   951.291   3.1% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              876.601     3.852   0.0% |
  Atomic:                                  144.604   101.145   0.3% |
   XC Correction:                           43.459    43.459   0.1% |
  Calculate atomic Hamiltonians:           542.916   542.916   1.8% ||
  Communicate:                               0.240     0.240   0.0% |
  Poisson:                                   2.358     2.358   0.0% |
  XC 3D grid:                              182.633   182.633   0.6% |
 Orthonormalize:                           103.607     0.004   0.0% |
  calc_s_matrix:                            17.186    17.186   0.1% |
  inverse-cholesky:                          1.298     1.298   0.0% |
  projections:                              56.734    56.734   0.2% |
  rotate_psi_s:                             28.386    28.386   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     112.152   112.152   0.4% |
-------------------------------------------------------------------
Total:                                             30461.627 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 21:16:12 2023
