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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 12:10:21 2023
Arch:   x86_64
Pid:    81306
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: 253.93 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

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

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 Pd     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 Au     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 Pd     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 Au     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 Au     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 Pd    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 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    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 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au     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 Au    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 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     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 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    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 Pd     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 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     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 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     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 12:18:03  -235.923205
iter:   2 12:20:47  -222.402384  -1.27  -1.20
iter:   3 12:23:31  -231.053330  -1.44  -1.26
iter:   4 12:26:02  -207.250504  -1.30  -1.24
iter:   5 12:28:39  -194.066667  -0.73  -1.36
iter:   6 12:31:21  -188.735112  -1.75  -1.70
iter:   7 12:34:05  -185.467568  -2.18  -1.78
iter:   8 12:36:47  -183.043890  -1.96  -1.86
iter:   9 12:39:14  -183.714765  -2.43  -2.00
iter:  10 12:41:56  -182.174920  -2.52  -2.02
iter:  11 12:44:41  -182.047507  -3.17  -2.15
iter:  12 12:47:21  -181.762158c -2.99  -2.20
iter:  13 12:50:00  -181.556729  -3.05  -2.34
iter:  14 12:52:41  -181.471094c -3.24  -2.46
iter:  15 12:55:20  -181.479207c -3.66  -2.61
iter:  16 12:58:00  -181.403612c -3.85  -2.67
iter:  17 13:00:40  -181.382511c -3.85  -2.82
iter:  18 13:03:20  -181.373684c -4.34  -3.01
iter:  19 13:05:55  -181.375817c -4.71  -3.10
iter:  20 13:08:34  -181.370378c -4.90  -3.11
iter:  21 13:11:13  -181.373545c -5.05  -3.22
iter:  22 13:13:48  -181.372092c -5.17  -3.23
iter:  23 13:16:21  -181.371217c -5.39  -3.25
iter:  24 13:18:59  -181.370145c -5.61  -3.35
iter:  25 13:21:40  -181.371763c -5.75  -3.51
iter:  26 13:24:21  -181.370402c -5.83  -3.55
iter:  27 13:27:00  -181.371030c -6.23  -3.74
iter:  28 13:29:38  -181.370625c -5.81  -3.79
iter:  29 13:32:15  -181.371057c -6.19  -3.71
iter:  30 13:34:54  -181.370336c -6.28  -3.88
iter:  31 13:37:30  -181.370430c -6.72  -4.06c
iter:  32 13:40:04  -181.370045c -6.89  -4.11c
iter:  33 13:42:40  -181.370100c -7.26  -4.14c
iter:  34 13:45:17  -181.369735c -6.88  -4.21c
iter:  35 13:47:52  -181.370283c -6.87  -4.23c
iter:  36 13:50:31  -181.369671c -7.01  -4.19c
iter:  37 13:53:11  -181.369709c -7.61c -4.41c

Converged after 37 iterations.

Dipole moment: (-31.344601, -1.522558, 0.017724) |e|*Ang

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

Kinetic:       -308.905442
Potential:      +39.943703
External:        +0.000000
XC:             +93.764602
Entropy (-ST):   -3.516245
Local:           -4.414449
--------------------------
Free energy:   -183.127831
Extrapolated:  -181.369709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51209    1.50140
  0   470     -0.47995    1.37175
  0   471     -0.46662    1.31296
  0   472     -0.45238    1.24735

  1   469     -0.43762    1.17692
  1   470     -0.43129    1.14607
  1   471     -0.41949    1.08791
  1   472     -0.38275    0.90475


Fermi level: -0.40186

No gap

Forces in eV/Ang:
  0 Pd    0.00294    0.02059    0.10085
  1 Pd   -0.02815    0.00206    0.09900
  2 Pd   -0.24005   -0.04520   -0.05172
  3 Pd   -0.08943    0.23910   -0.06488
  4 Pd    0.00064    0.41421   -0.07935
  5 Au   -0.53464    0.15743   -0.16408
  6 Pd   -0.11484    0.18048   -0.03135
  7 Pd   -0.19954   -0.00678    0.01446
  8 Pd   -0.49357    0.30779   -0.21654
  9 Pd   -0.06399    0.19882    0.03682
 10 Au    0.29018    0.58431   -0.03364
 11 Pd   -0.03872    0.00688   -0.01909
 12 Au   -0.00966   -0.13789    0.27846
 13 Pd    0.12712    0.16199   -0.02490
 14 Au   -0.08986    0.52951    0.44752
 15 Pd   -0.00374    0.00382    0.10664
 16 Pd    0.00348    0.00165    0.11770
 17 Pd   -0.01003    0.00478    0.09739
 18 Pd   -0.01363    0.00740    0.11617
 19 Pd   -0.16703   -0.19217   -0.11654
 20 Pd    0.05843   -0.04809   -0.09134
 21 Pd    0.00165    0.10591   -0.17625
 22 Pd   -0.05413   -0.04434   -0.08385
 23 Au   -0.17393   -0.31758    0.14273
 24 Pd   -0.22858    0.21092   -0.37187
 25 Pd    0.12587   -0.14994   -0.33214
 26 Au   -0.13868   -0.56112   -0.30916
 27 Au    0.13468   -0.06708    0.84537
 28 Pd    0.03944   -0.20439    0.14276
 29 Au   -0.34935    0.05963    0.68235
 30 Au   -0.12720   -0.08127    0.44294
 31 Au    0.00058   -0.14878   -0.81041
 32 Pd    0.09792    0.23623   -0.07560
 33 Pd    0.23725   -0.04419   -0.04506
 34 Pd    0.02626    0.01357    0.09186
 35 Pd    0.00192    0.00370    0.08300
 36 Pd    0.18024   -0.01621    0.08211
 37 Pd    0.12066    0.16893   -0.01990
 38 Au    0.54838    0.02961    0.00648
 39 Pd    0.27642    0.18598   -0.09617
 40 Pd    0.08780   -0.07999   -0.26317
 41 Pd   -0.00183    0.02961   -0.13013
 42 Pd    0.00850   -0.01253   -0.11859
 43 Pd   -0.05938   -0.06213   -0.21687
 44 Pd   -0.18676    0.12893   -0.09180
 45 Pd    0.10228   -0.10632   -0.08660
 46 Pd    0.12830    0.01352   -0.10030
 47 Pd    0.01650   -0.00945    0.11690
 48 Pd   -0.07200   -0.15344    0.06864
 49 Pd   -0.00352   -0.01093    0.11641
 50 Pd    0.08340   -0.15073    0.06886
 51 Pd    0.11222   -0.15665    0.03466
 52 Pd    0.00333   -0.00367    0.05524
 53 Pd    0.06386   -0.51969    0.03130
 54 Pd   -0.00300   -0.02138    0.01842
 55 Pd    0.00731   -0.24611   -0.26007
 56 Pd    0.27531   -0.25145   -0.35020
 57 Pd   -0.01832   -0.13653   -0.22749
 58 Pd    0.04604    0.09781   -0.25531
 59 Pd   -0.05500    0.12791   -0.05225
 60 Pd    0.00316   -0.03621   -0.08327
 61 Au    0.31439    0.15322    0.46509
 62 Au    0.03029   -0.36526    0.44184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702566    0.002059   10.010085    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.118221    2.457578   10.009900    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515795   -0.004520    9.994828    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949622    2.481282    9.993512    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377394    3.317917   12.308898    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.905100    0.834867   12.300424    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.528316    3.294544   12.313697    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.101083    0.818446   12.318279    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.490444    1.669027   14.612011    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952166    4.115502   14.637347    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.406347    1.696679   14.630301    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792221    4.096308   14.631756    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.213892    4.900955   16.978343    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808806    2.473571   16.948008    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.949579    2.510323   16.995250    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539426    4.915126   10.010664    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958913    7.372281   10.011770    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.376327    4.915222   10.009739    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.794731    7.372856   10.011617    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.198155    8.172023   12.305179    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.801937    5.729059   12.307698    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377494    8.201831   12.299208    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.953152    5.729434   12.308448    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.359937    6.521234   14.647939    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.773236    9.031456   14.596478    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.227445    6.537998   14.600451    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.619755    8.954252   14.602749    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.390797   -0.006708   17.035035    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.637567    7.351677   16.964774    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.504865    0.005963   17.018733    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.783374    7.363989   16.994792    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.377387   -0.014878    9.918959    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.805886    2.480995    9.992440    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.888468   -0.004419    9.995494    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.286133    2.458729   10.009186    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.702464    3.276866   12.325133    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.301531    0.817503   12.325044    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.226924    3.293390   12.314842    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.850932    0.822085   12.317481    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.242500    1.656846   14.624049    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.642403    4.087621   14.607348    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702089    1.641209   14.620653    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121886    4.094367   14.621806    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.533862    4.908531   16.928811    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.102360    2.470266   16.941317    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.712499    4.904112   16.941838    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.296338    2.458724   16.940468    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.216508    4.913799   10.011690    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626423    7.356772   10.006864    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701919    4.913651   10.011641    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.129377    7.357044   10.006886    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.551022    8.175575   12.320298    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121369    5.733501   12.322357    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058773    8.139271   12.319962    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633323    5.731730   12.318675    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.053118    6.528381   14.607658    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.498682    8.985219   14.598645    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.537969    6.539339   14.610917    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.963169    9.020145   14.608134    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.696771    0.012791   16.945273    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958881    7.368495   16.942170    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.896182    0.015322   16.997006    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.124065    7.335590   16.994682    ( 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 13:57:04  -203.976681  -1.17
iter:   2 13:59:41  -232.024375  -1.11  -1.64
iter:   3 14:02:17  -185.546540  -1.71  -1.50
iter:   4 14:04:58  -182.686026  -2.35  -2.08
iter:   5 14:07:39  -182.217027  -2.87  -2.31
iter:   6 14:10:19  -182.278480c -2.93  -2.41
iter:   7 14:13:00  -181.909817c -3.48  -2.38
iter:   8 14:15:40  -181.827597c -3.51  -2.60
iter:   9 14:18:18  -181.804649c -3.81  -2.78
iter:  10 14:20:56  -181.796363c -4.34  -2.91
iter:  11 14:23:35  -181.788698c -4.61  -2.99
iter:  12 14:26:15  -181.798129c -4.69  -3.07
iter:  13 14:28:52  -181.794072c -4.58  -3.07
iter:  14 14:31:31  -181.786019c -4.82  -3.09
iter:  15 14:34:13  -181.784054c -5.26  -3.28
iter:  16 14:36:54  -181.784092c -5.50  -3.35
iter:  17 14:39:36  -181.782746c -5.54  -3.40
iter:  18 14:42:15  -181.785861c -5.48  -3.46
iter:  19 14:44:54  -181.782730c -5.56  -3.45
iter:  20 14:47:31  -181.782633c -5.83  -3.50
iter:  21 14:50:13  -181.782057c -5.77  -3.64
iter:  22 14:52:52  -181.782179c -5.95  -3.73
iter:  23 14:55:33  -181.781677c -6.11  -3.81
iter:  24 14:58:13  -181.782243c -6.40  -3.88
iter:  25 15:00:54  -181.781708c -6.70  -3.90
iter:  26 15:03:34  -181.782034c -6.74  -3.94
iter:  27 15:06:14  -181.781920c -6.57  -3.98
iter:  28 15:08:54  -181.782098c -6.76  -4.10c
iter:  29 15:11:35  -181.781899c -7.03  -4.15c
iter:  30 15:14:16  -181.782165c -7.44c -4.24c

Converged after 30 iterations.

Dipole moment: (-32.548302, -2.342035, -0.000183) |e|*Ang

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

Kinetic:       -327.512212
Potential:      +55.837558
External:        +0.000000
XC:             +96.010209
Entropy (-ST):   -3.526339
Local:           -4.354550
--------------------------
Free energy:   -183.545334
Extrapolated:  -181.782165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51807    1.49617
  0   470     -0.48915    1.37960
  0   471     -0.47327    1.30968
  0   472     -0.45518    1.22578

  1   469     -0.44626    1.18305
  1   470     -0.43802    1.14296
  1   471     -0.42105    1.05901
  1   472     -0.39224    0.91526


Fermi level: -0.40923

No gap

Forces in eV/Ang:
  0 Pd   -0.00305    0.03513    0.01456
  1 Pd   -0.03156    0.00227    0.08607
  2 Pd   -0.10672   -0.02818   -0.06776
  3 Pd   -0.00968    0.07935   -0.03731
  4 Pd   -0.00872    0.05681   -0.06921
  5 Au    0.15836   -0.00905   -0.08007
  6 Pd   -0.06989    0.14804   -0.04047
  7 Pd   -0.14649    0.03534   -0.08880
  8 Pd    0.00536    0.02953    0.10257
  9 Pd   -0.09750    0.00271    0.02404
 10 Au   -0.15365   -0.16646    0.06725
 11 Pd    0.12430    0.14294    0.02144
 12 Au    0.04507   -0.01998    0.06690
 13 Pd    0.05830    0.01849    0.00476
 14 Au    0.00347    0.05994    0.12173
 15 Pd   -0.02373    0.01208    0.04971
 16 Pd    0.01337   -0.01254    0.05449
 17 Pd   -0.00628    0.05533    0.00379
 18 Pd   -0.03658   -0.02208    0.01834
 19 Pd   -0.09537   -0.07517   -0.14981
 20 Pd   -0.03360    0.02867   -0.00984
 21 Pd   -0.02099   -0.09069   -0.04680
 22 Pd    0.00728    0.03531   -0.04705
 23 Au    0.07787    0.00131    0.08343
 24 Pd   -0.06839   -0.03479   -0.00107
 25 Pd   -0.12858   -0.17181    0.03260
 26 Au    0.05488    0.20254    0.18140
 27 Au   -0.03176    0.01922    0.16664
 28 Pd   -0.01426   -0.06374    0.00425
 29 Au    0.03367    0.06534    0.16498
 30 Au   -0.00597   -0.02415    0.07562
 31 Au    0.01118   -0.00304   -0.21643
 32 Pd    0.01869    0.05124   -0.00023
 33 Pd    0.09787   -0.02783   -0.02168
 34 Pd    0.03148    0.00023    0.08652
 35 Pd    0.02529    0.01876   -0.00796
 36 Pd    0.13861    0.02328   -0.01910
 37 Pd    0.05865    0.09729   -0.03509
 38 Au   -0.14380   -0.02047   -0.20646
 39 Pd    0.16092    0.04560    0.05677
 40 Pd    0.02151   -0.00807   -0.03203
 41 Pd   -0.04722    0.06112   -0.03949
 42 Pd   -0.03870    0.03560   -0.08091
 43 Pd   -0.05786    0.00975   -0.15584
 44 Pd   -0.08558    0.06328   -0.06989
 45 Pd   -0.00823   -0.07707   -0.11410
 46 Pd    0.08256    0.06151   -0.08833
 47 Pd    0.02522    0.00794    0.04980
 48 Pd   -0.02961   -0.06683    0.03477
 49 Pd    0.00361   -0.02253    0.11150
 50 Pd    0.05335   -0.06156    0.04457
 51 Pd    0.10436   -0.10924   -0.08100
 52 Pd    0.02259   -0.08337   -0.02903
 53 Pd    0.02737    0.01447   -0.20481
 54 Pd    0.00507   -0.07673   -0.07068
 55 Pd    0.08856   -0.18520    0.04645
 56 Pd    0.01788   -0.02872    0.14540
 57 Pd   -0.06155   -0.03199   -0.04366
 58 Pd    0.00326   -0.00350   -0.04465
 59 Pd   -0.00804    0.03570   -0.10240
 60 Pd   -0.04976    0.01410   -0.11766
 61 Au    0.01505   -0.00874    0.15247
 62 Au    0.02773   -0.03467    0.13707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702272    0.006293   10.013279    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114268    2.457862   10.021029    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.500167   -0.008363    9.986475    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947151    2.493847    9.988346    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376432    3.330701   12.299953    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.914406    0.836313   12.288949    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.518743    3.313845   12.308701    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.081657    0.822277   12.308613    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.483349    1.677112   14.620060    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940309    4.118902   14.640599    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.393756    1.687245   14.637267    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805462    4.112336   14.633846    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.218762    4.896580   16.990134    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817281    2.478155   16.948149    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.948564    2.525252   17.015782    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.536725    4.916532   10.017863    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.960457    7.370909   10.019674    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375471    4.921459   10.011678    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.790445    7.370512   10.015470    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.184931    8.160655   12.286678    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.799105    5.731502   12.305179    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.375182    8.193381   12.291248    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.953119    5.732676   12.301901    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.365899    6.516431   14.659455    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.762057    9.030869   14.590563    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215086    6.516526   14.598906    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.623706    8.968065   14.618135    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.389359   -0.005613   17.066769    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.636594    7.341392   16.967472    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.503171    0.014169   17.047742    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.780727    7.360033   17.010118    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.378642   -0.017535    9.882224    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.809495    2.490383    9.991236    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.903066   -0.008207    9.992377    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.290049    2.458966   10.020255    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.705311    3.279013   12.325540    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.319778    0.819843   12.324196    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.235337    3.306859   12.310624    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.843463    0.820266   12.294587    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.264730    1.664824   14.628873    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.646168    4.085476   14.599679    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.696801    1.648479   14.614226    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117708    4.098137   14.610946    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.526493    4.908648   16.908074    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.089918    2.479323   16.932102    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.713177    4.893871   16.927781    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.307532    2.465785   16.929067    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.219574    4.914536   10.019058    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.622003    7.346937   10.011806    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702266    4.910971   10.025874    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.136619    7.347838   10.012924    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.564395    8.160967   12.311817    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123936    5.724157   12.319984    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.062817    8.132783   12.297639    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633841    5.722851   12.311090    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.063096    6.503919   14.608778    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.504964    8.978102   14.609381    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.530828    6.533649   14.602508    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.964249    9.021280   14.599182    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.695019    0.018761   16.933053    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.953388    7.369501   16.927768    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.902758    0.016736   17.021236    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.127626    7.326036   17.016834    ( 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 15:18:05  -185.825076  -1.90
iter:   2 15:20:46  -190.281649  -1.92  -2.03
iter:   3 15:23:25  -183.626508  -2.29  -1.88
iter:   4 15:26:05  -182.098291  -3.09  -2.20
iter:   5 15:28:46  -181.928293  -3.61  -2.61
iter:   6 15:31:28  -181.866726c -3.92  -2.78
iter:   7 15:34:11  -181.855088c -4.15  -2.96
iter:   8 15:36:53  -181.843713c -4.24  -3.04
iter:   9 15:39:31  -181.842160c -4.67  -3.22
iter:  10 15:42:10  -181.841957c -5.24  -3.30
iter:  11 15:44:52  -181.839549c -5.16  -3.35
iter:  12 15:47:34  -181.840116c -5.24  -3.48
iter:  13 15:50:18  -181.839521c -5.75  -3.62
iter:  14 15:52:58  -181.839321c -5.91  -3.69
iter:  15 15:55:36  -181.839477c -5.82  -3.77
iter:  16 15:58:14  -181.839773c -5.99  -3.94
iter:  17 16:00:55  -181.838943c -6.22  -3.96
iter:  18 16:03:31  -181.839229c -6.40  -3.96
iter:  19 16:06:10  -181.839053c -6.79  -4.22c
iter:  20 16:08:46  -181.839004c -7.04  -4.29c
iter:  21 16:11:25  -181.839051c -7.04  -4.35c
iter:  22 16:14:04  -181.839042c -7.25  -4.44c
iter:  23 16:16:46  -181.838896c -7.49c -4.49c

Converged after 23 iterations.

Dipole moment: (-34.537220, -2.724420, -0.012540) |e|*Ang

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

Kinetic:       -328.267541
Potential:      +56.318599
External:        +0.000000
XC:             +96.349633
Entropy (-ST):   -3.529974
Local:           -4.474600
--------------------------
Free energy:   -183.603883
Extrapolated:  -181.838896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52197    1.49763
  0   470     -0.49423    1.38628
  0   471     -0.47634    1.30770
  0   472     -0.45730    1.21917

  1   469     -0.44938    1.18118
  1   470     -0.43991    1.13501
  1   471     -0.41931    1.03282
  1   472     -0.39851    0.92894


Fermi level: -0.41274

No gap

Forces in eV/Ang:
  0 Pd   -0.01313   -0.00333   -0.06670
  1 Pd    0.00016    0.00885    0.00848
  2 Pd    0.00685    0.00751   -0.03742
  3 Pd    0.00307   -0.00882   -0.01619
  4 Pd    0.00006   -0.06389    0.06177
  5 Au    0.03213   -0.03027   -0.04555
  6 Pd    0.04397   -0.05524    0.01863
  7 Pd    0.11462    0.00818    0.01519
  8 Pd    0.06454   -0.06165    0.03972
  9 Pd    0.02408   -0.06994   -0.02681
 10 Au    0.00422   -0.05970    0.02776
 11 Pd   -0.00561   -0.09501    0.00538
 12 Au    0.04173    0.00656    0.05784
 13 Pd    0.00634   -0.04031   -0.02908
 14 Au    0.02649   -0.02326    0.05355
 15 Pd   -0.01105    0.01120   -0.04431
 16 Pd    0.02463   -0.01082   -0.05728
 17 Pd    0.00258    0.04888   -0.05295
 18 Pd   -0.04478   -0.02859   -0.07773
 19 Pd    0.05356    0.05935    0.07052
 20 Pd   -0.05509    0.01365    0.02089
 21 Pd   -0.00592   -0.08077    0.04165
 22 Pd    0.05263    0.01263    0.05440
 23 Au   -0.00237    0.03049    0.02115
 24 Pd    0.07750   -0.04459    0.04696
 25 Pd    0.03414    0.07519    0.06479
 26 Au   -0.00854    0.01236    0.05121
 27 Au   -0.01066    0.01516    0.07703
 28 Pd   -0.00893    0.00625   -0.04661
 29 Au    0.03967    0.02711    0.05619
 30 Au    0.02622    0.03407    0.02086
 31 Au   -0.01133    0.01308   -0.12016
 32 Pd   -0.00032   -0.00428   -0.01088
 33 Pd    0.02059   -0.00725   -0.01538
 34 Pd    0.00524   -0.00219    0.02670
 35 Pd    0.00324    0.01710    0.00119
 36 Pd   -0.09766    0.00344   -0.00697
 37 Pd   -0.03768   -0.05636    0.02025
 38 Au   -0.04826   -0.02207   -0.00695
 39 Pd   -0.10347   -0.05185   -0.03550
 40 Pd   -0.00847    0.03029    0.01187
 41 Pd    0.03957    0.02147   -0.01991
 42 Pd   -0.02071   -0.03674   -0.05234
 43 Pd   -0.04131    0.01670   -0.05448
 44 Pd    0.00869    0.00621   -0.02133
 45 Pd   -0.02640   -0.00799   -0.02693
 46 Pd    0.01512    0.02030    0.00198
 47 Pd   -0.00051    0.00562   -0.03116
 48 Pd    0.00034   -0.00106   -0.03634
 49 Pd    0.01008   -0.01883    0.01417
 50 Pd    0.02108   -0.00496   -0.02080
 51 Pd   -0.01956    0.04315    0.00607
 52 Pd   -0.01655    0.00914   -0.01606
 53 Pd   -0.01955    0.09887   -0.00922
 54 Pd    0.01835    0.02231    0.03043
 55 Pd   -0.03965    0.07596    0.02463
 56 Pd   -0.03434    0.04621    0.09629
 57 Pd   -0.00369    0.04691   -0.00969
 58 Pd   -0.04355   -0.03137    0.00073
 59 Pd    0.02573   -0.00865   -0.07029
 60 Pd   -0.03554    0.02906   -0.07796
 61 Au   -0.04760   -0.00740    0.06120
 62 Au   -0.02455    0.04973    0.06837

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700946    0.006678   10.007377    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113613    2.458774   10.023756    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.498088   -0.008296    9.981417    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946975    2.495232    9.985870    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376281    3.326889   12.304450    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.918640    0.833722   12.282499    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.521374    3.311759   12.309675    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.089498    0.823697   12.308524    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.488091    1.672667   14.625080    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.940666    4.112795   14.638546    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.392337    1.680342   14.641087    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807051    4.105698   14.634698    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.223620    4.896395   16.997926    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819387    2.475102   16.945317    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.950911    2.525846   17.024720    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.535203    4.917857   10.014805    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.963114    7.369631   10.015474    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375574    4.927251   10.006908    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.785366    7.367346   10.008611    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.187857    8.164431   12.290435    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.793315    5.733195   12.306732    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.374227    8.184205   12.293868    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958204    5.734403   12.306068    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.366506    6.518367   14.663515    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.767604    9.026591   14.593880    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.216492    6.520226   14.604709    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.623410    8.971086   14.625402    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.388190   -0.004009   17.080145    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.635595    7.340156   16.963481    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.506485    0.018204   17.058510    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.782749    7.362644   17.015012    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.377742   -0.016812    9.863850    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.810131    2.491689    9.989918    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.907651   -0.009569    9.990331    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.291222    2.458802   10.024743    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.706094    3.281035   12.325788    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.313383    0.820548   12.323443    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.233135    3.303700   12.311892    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.837968    0.817839   12.290168    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.258497    1.661220   14.626124    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.646028    4.088015   14.599374    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.699794    1.651786   14.611129    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.115011    4.095161   14.603970    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.521211    4.910247   16.899195    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.088582    2.481513   16.928441    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.710794    4.891331   16.922785    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.310941    2.468931   16.927314    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.220039    4.915198   10.017318    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.621255    7.345102   10.009126    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.703304    4.908687   10.029678    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.139926    7.345728   10.011937    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.564765    8.162660   12.311048    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122745    5.723516   12.318074    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.061623    8.140952   12.293111    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.635712    5.723557   12.312831    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060867    6.507128   14.611158    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.502861    8.981244   14.620252    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.529285    6.537184   14.600007    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.960215    9.018484   14.597586    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.697198    0.018995   16.924156    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.949026    7.372471   16.917741    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.899441    0.016367   17.031539    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.125838    7.329033   17.027478    ( 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 16:20:39  -181.965479  -3.01
iter:   2 16:23:18  -182.269938  -3.36  -2.79
iter:   3 16:25:55  -181.932616c -3.64  -2.49
iter:   4 16:28:29  -181.868131c -4.56  -2.91
iter:   5 16:31:03  -181.865097c -4.97  -3.36
iter:   6 16:33:40  -181.863716c -5.25  -3.46
iter:   7 16:36:17  -181.862965c -5.36  -3.55
iter:   8 16:38:53  -181.862665c -5.65  -3.69
iter:   9 16:41:27  -181.862797c -5.93  -3.78
iter:  10 16:44:06  -181.862608c -6.00  -3.91
iter:  11 16:46:43  -181.863331c -6.18  -4.03c
iter:  12 16:49:20  -181.862580c -6.62  -4.02c
iter:  13 16:51:59  -181.862587c -6.77  -4.13c
iter:  14 16:54:39  -181.862508c -6.78  -4.29c
iter:  15 16:57:19  -181.862492c -6.91  -4.43c
iter:  16 16:59:57  -181.862389c -7.35  -4.53c
iter:  17 17:02:36  -181.862479c -7.60c -4.62c

Converged after 17 iterations.

Dipole moment: (-34.035102, -3.110385, -0.009827) |e|*Ang

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

Kinetic:       -329.835940
Potential:      +57.556599
External:        +0.000000
XC:             +96.619150
Entropy (-ST):   -3.525036
Local:           -4.439769
--------------------------
Free energy:   -183.624996
Extrapolated:  -181.862479

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52262    1.49441
  0   470     -0.49551    1.38534
  0   471     -0.47814    1.30900
  0   472     -0.45818    1.21620

  1   469     -0.45018    1.17775
  1   470     -0.44013    1.12868
  1   471     -0.42030    1.03027
  1   472     -0.40032    0.93045


Fermi level: -0.41425

No gap

Forces in eV/Ang:
  0 Pd    0.00527   -0.01206   -0.02342
  1 Pd    0.01325    0.00037   -0.01537
  2 Pd    0.01512   -0.00256   -0.03167
  3 Pd    0.01032   -0.00370   -0.01906
  4 Pd    0.00475   -0.04463    0.01582
  5 Au    0.02034   -0.02253   -0.02465
  6 Pd    0.05270   -0.04583    0.00105
  7 Pd    0.04279   -0.02988    0.01587
  8 Pd    0.05761   -0.05397    0.02026
  9 Pd    0.02856   -0.03669   -0.00797
 10 Au   -0.00133   -0.04327    0.02014
 11 Pd   -0.01061   -0.03935    0.01035
 12 Au    0.00346    0.00369    0.03086
 13 Pd    0.00957   -0.02448   -0.01022
 14 Au    0.01635   -0.00543    0.02706
 15 Pd    0.01392   -0.00042   -0.02938
 16 Pd    0.00357   -0.00402   -0.05071
 17 Pd   -0.00645   -0.00674   -0.02643
 18 Pd   -0.00008    0.00518   -0.04099
 19 Pd    0.03406    0.02310    0.02663
 20 Pd    0.01457   -0.00655    0.02031
 21 Pd    0.01866    0.02082    0.01228
 22 Pd    0.00022   -0.01959    0.01662
 23 Au    0.01673   -0.02204    0.01864
 24 Pd    0.04125   -0.01088    0.02589
 25 Pd    0.00977    0.03598    0.03162
 26 Au    0.01038    0.00959    0.01767
 27 Au   -0.00952    0.00458    0.06626
 28 Pd    0.00184    0.02570   -0.00967
 29 Au    0.02087    0.00892    0.04120
 30 Au    0.01909    0.02835    0.01309
 31 Au    0.00031    0.00427   -0.08838
 32 Pd   -0.01089   -0.00710   -0.01512
 33 Pd   -0.01657   -0.00147   -0.02448
 34 Pd   -0.00631   -0.00043   -0.00340
 35 Pd   -0.01122   -0.01315   -0.00296
 36 Pd   -0.02588   -0.02165    0.00118
 37 Pd   -0.04128   -0.02519    0.01010
 38 Au   -0.03476   -0.02858   -0.00360
 39 Pd   -0.05555   -0.05389   -0.00859
 40 Pd   -0.03997    0.01257    0.00915
 41 Pd    0.00741   -0.03043   -0.03460
 42 Pd    0.01055   -0.00804   -0.02987
 43 Pd   -0.02391    0.00814   -0.04160
 44 Pd    0.03699   -0.01118   -0.01026
 45 Pd   -0.00426    0.03010   -0.00735
 46 Pd   -0.02343   -0.02399   -0.00612
 47 Pd   -0.00504    0.00073   -0.01465
 48 Pd    0.00100    0.01581   -0.02611
 49 Pd    0.00027   -0.00254   -0.01977
 50 Pd   -0.00082    0.02040   -0.02679
 51 Pd   -0.04716    0.03667    0.00789
 52 Pd    0.00341    0.04328   -0.00115
 53 Pd   -0.00845    0.05883    0.01908
 54 Pd   -0.02042    0.04352    0.02396
 55 Pd   -0.00613    0.09201   -0.00160
 56 Pd   -0.03636    0.02740    0.04919
 57 Pd   -0.02203    0.01759   -0.01031
 58 Pd   -0.01742    0.01893   -0.00154
 59 Pd    0.00758   -0.00728   -0.05217
 60 Pd   -0.02081    0.02842   -0.03383
 61 Au   -0.01339    0.01319    0.02864
 62 Au   -0.03467    0.03119    0.03789

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699692    0.007042   10.001791    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112994    2.459636   10.026336    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.496120   -0.008232    9.976630    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946808    2.496544    9.983527    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376137    3.323283   12.308705    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.922645    0.831270   12.276395    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.523863    3.309786   12.310596    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.096918    0.825040   12.308440    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.492579    1.668460   14.629830    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941004    4.107017   14.636602    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.390993    1.673810   14.644702    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.808555    4.099417   14.635504    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.228218    4.896220   17.005299    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.821380    2.472214   16.942636    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.953131    2.526408   17.033177    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.533762    4.919112   10.011911    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965629    7.368422   10.011500    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.375672    4.932731   10.002395    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.780559    7.364349   10.002122    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.190627    8.168004   12.293991    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.787837    5.734797   12.308201    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.373324    8.175522   12.296347    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.963015    5.736038   12.310012    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.367080    6.520199   14.667357    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.772853    9.022543   14.597019    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217823    6.523727   14.610199    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.623130    8.973945   14.632279    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.387084   -0.002491   17.092802    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.634650    7.338986   16.959704    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.509622    0.022021   17.068699    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.784663    7.365115   17.019643    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.376891   -0.016128    9.846464    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.810734    2.492926    9.988671    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.911989   -0.010859    9.988395    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.292331    2.458646   10.028990    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.706835    3.282948   12.326023    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.307331    0.821216   12.322731    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.231051    3.300712   12.313092    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.832769    0.815543   12.285986    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.252598    1.657810   14.623523    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.645895    4.090418   14.599084    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702626    1.654915   14.608199    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.112460    4.092345   14.597369    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.516212    4.911759   16.890794    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.087317    2.483586   16.924976    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.708540    4.888928   16.918057    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.314165    2.471908   16.925656    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.220479    4.915823   10.015671    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.620548    7.343366   10.006589    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.704286    4.906526   10.033277    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.143055    7.343732   10.011004    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.565115    8.164263   12.310321    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.121618    5.722910   12.316266    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.060494    8.148682   12.288827    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.637483    5.724225   12.314478    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.058759    6.510166   14.613410    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.500872    8.984218   14.630538    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.527825    6.540529   14.597640    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.956397    9.015839   14.596076    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.699259    0.019217   16.915738    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.944897    7.375281   16.908253    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.896302    0.016017   17.041287    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.124147    7.331869   17.037549    ( 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 17:06:31  -182.101762  -3.04
iter:   2 17:09:11  -184.274379  -2.78  -2.60
iter:   3 17:11:51  -181.916036  -3.27  -2.15
iter:   4 17:14:31  -181.877752  -4.16  -3.08
iter:   5 17:17:11  -181.873533c -4.74  -3.38
iter:   6 17:19:53  -181.872561c -5.22  -3.46
iter:   7 17:22:33  -181.871852c -5.44  -3.58
iter:   8 17:25:12  -181.871322c -5.73  -3.70
iter:   9 17:27:51  -181.871996c -5.94  -3.75
iter:  10 17:30:30  -181.871122c -6.10  -3.83
iter:  11 17:33:11  -181.871028c -6.15  -3.91
iter:  12 17:35:50  -181.871353c -6.47  -4.06c
iter:  13 17:38:30  -181.871124c -6.76  -4.13c
iter:  14 17:41:08  -181.870972c -7.01  -4.23c
iter:  15 17:43:49  -181.871246c -6.89  -4.26c
iter:  16 17:46:30  -181.870962c -7.19  -4.28c
iter:  17 17:49:11  -181.870936c -7.34  -4.47c
iter:  18 17:51:49  -181.870995c -7.60c -4.58c

Converged after 18 iterations.

Dipole moment: (-33.554069, -3.473337, -0.012060) |e|*Ang

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

Kinetic:       -331.568923
Potential:      +59.009950
External:        +0.000000
XC:             +96.909720
Entropy (-ST):   -3.520601
Local:           -4.461440
--------------------------
Free energy:   -183.631295
Extrapolated:  -181.870995

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52317    1.49191
  0   470     -0.49632    1.38363
  0   471     -0.47963    1.31030
  0   472     -0.45878    1.21332

  1   469     -0.45082    1.17501
  1   470     -0.44005    1.12235
  1   471     -0.42078    1.02660
  1   472     -0.40191    0.93238


Fermi level: -0.41546

No gap

Forces in eV/Ang:
  0 Pd    0.02214   -0.01651    0.02594
  1 Pd    0.02002   -0.00784   -0.02163
  2 Pd    0.01014   -0.01436   -0.01584
  3 Pd    0.01627    0.00931   -0.01037
  4 Pd    0.00611   -0.02515   -0.02138
  5 Au    0.00669   -0.01539   -0.01322
  6 Pd    0.06361   -0.03358   -0.01285
  7 Pd   -0.02009   -0.06547    0.01570
  8 Pd    0.05189   -0.04590    0.01291
  9 Pd    0.02917   -0.01444    0.01403
 10 Au   -0.01172   -0.02093    0.01846
 11 Pd   -0.01110    0.00658    0.01933
 12 Au   -0.03826   -0.00355    0.00921
 13 Pd    0.01603   -0.00265    0.00829
 14 Au    0.00351    0.02278    0.00489
 15 Pd    0.03330   -0.00889   -0.00682
 16 Pd   -0.01214    0.00157   -0.03637
 17 Pd   -0.01255   -0.04859    0.00226
 18 Pd    0.03537    0.03115   -0.00140
 19 Pd    0.01365   -0.00641   -0.01300
 20 Pd    0.07446   -0.02483    0.02015
 21 Pd    0.04155    0.10596   -0.01275
 22 Pd   -0.04347   -0.05019   -0.01097
 23 Au    0.03533   -0.07502    0.02292
 24 Pd    0.00892    0.02249    0.00713
 25 Pd   -0.01257   -0.00520    0.00407
 26 Au    0.02670    0.00779   -0.01070
 27 Au   -0.01147   -0.00236    0.05871
 28 Pd    0.01327    0.03815    0.02737
 29 Au   -0.00211    0.00136    0.03386
 30 Au    0.00339    0.02097    0.01441
 31 Au    0.01190   -0.00489   -0.04981
 32 Pd   -0.01820   -0.00288   -0.00763
 33 Pd   -0.03852    0.00068   -0.02030
 34 Pd   -0.01202    0.00150   -0.01310
 35 Pd   -0.02527   -0.04066   -0.00228
 36 Pd    0.03899   -0.04445    0.01283
 37 Pd   -0.04248    0.00565    0.00235
 38 Au   -0.01992   -0.03522   -0.01049
 39 Pd   -0.00579   -0.05581    0.01394
 40 Pd   -0.06765   -0.00381   -0.00298
 41 Pd   -0.02308   -0.07689   -0.05387
 42 Pd    0.03722    0.01851   -0.01857
 43 Pd   -0.01099    0.00211   -0.03370
 44 Pd    0.05637   -0.01949    0.00204
 45 Pd    0.02595    0.05565    0.01026
 46 Pd   -0.04618   -0.06729   -0.01365
 47 Pd   -0.00757   -0.00031    0.01364
 48 Pd   -0.00289    0.02216   -0.00360
 49 Pd   -0.00955    0.00967   -0.03624
 50 Pd   -0.01462    0.03632   -0.01721
 51 Pd   -0.06746    0.02912    0.00408
 52 Pd    0.02299    0.07231    0.01407
 53 Pd    0.00103    0.02520    0.02957
 54 Pd   -0.05646    0.06012    0.01846
 55 Pd    0.02811    0.10257   -0.02363
 56 Pd   -0.03852    0.00597    0.02213
 57 Pd   -0.04819   -0.01158   -0.01328
 58 Pd    0.00571    0.07178   -0.00782
 59 Pd   -0.01151    0.00099   -0.03901
 60 Pd   -0.01126    0.02349    0.00859
 61 Au    0.03133    0.03462    0.00559
 62 Au   -0.03779    0.00126    0.01527

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701150    0.005625   10.000960    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114616    2.459373   10.025756    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.495977   -0.009637    9.972093    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948384    2.498217    9.981060    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376656    3.318382   12.309122    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.926206    0.828135   12.271372    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531769    3.305248   12.309845    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.099382    0.819312   12.309875    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.500808    1.661143   14.634236    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944086    4.101943   14.636833    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.388689    1.667247   14.648839    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.808492    4.096392   14.637969    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.227215    4.895816   17.010613    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.824186    2.470116   16.941858    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.954888    2.528797   17.038673    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.536214    4.918989   10.009453    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965948    7.367831   10.005413    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374470    4.931228    9.999826    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.781166    7.365634    9.997987    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.193687    8.169569   12.294769    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791926    5.733329   12.311162    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.376931    8.180749   12.296628    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.961608    5.732044   12.311309    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.371154    6.513952   14.671995    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.777005    9.022191   14.599854    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217175    6.525255   14.614166    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.625775    8.976976   14.635732    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.385152   -0.001749   17.106079    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.635374    7.342165   16.960084    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.511546    0.024508   17.078069    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.786234    7.368749   17.023729    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.377581   -0.016122    9.831139    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.809233    2.493303    9.987188    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.910714   -0.011576    9.985182    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.291811    2.458695   10.030285    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.704768    3.280038   12.325882    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.307601    0.817185   12.323522    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.225500    3.299460   12.314036    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.827158    0.810569   12.282189    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.248426    1.650064   14.623450    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.638984    4.091534   14.598727    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.701983    1.649129   14.601037    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.114609    4.092535   14.591479    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.512048    4.912936   16.882273    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.092240    2.482874   16.923060    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.709712    4.893048   16.916155    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.311489    2.467004   16.923248    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.220000    4.916185   10.016022    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.619840    7.344562   10.004680    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.703928    4.906168   10.031862    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.143491    7.346196   10.008710    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.558582    8.168149   12.310192    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.123264    5.729733   12.316522    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.059900    8.156223   12.288983    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.632890    5.730615   12.317258    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.060383    6.522287   14.612595    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.495651    8.986741   14.639353    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.522045    6.541445   14.594952    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.954628    9.021388   14.594473    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.699378    0.019414   16.906630    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.941207    7.379385   16.903285    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.897380    0.019191   17.047659    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.119329    7.333894   17.045087    ( 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 17:55:41  -182.187947  -2.90
iter:   2 17:58:25  -183.203179  -2.88  -2.57
iter:   3 18:01:03  -181.995182  -3.26  -2.27
iter:   4 18:03:41  -181.894273  -4.23  -2.79
iter:   5 18:06:19  -181.888045c -4.89  -3.23
iter:   6 18:08:58  -181.885332c -5.10  -3.38
iter:   7 18:11:38  -181.884001c -5.07  -3.49
iter:   8 18:14:21  -181.883876c -5.58  -3.64
iter:   9 18:17:01  -181.883201c -5.91  -3.74
iter:  10 18:19:39  -181.886073c -5.85  -3.78
iter:  11 18:22:22  -181.883366c -5.87  -3.63
iter:  12 18:25:01  -181.883276c -6.42  -4.02c
iter:  13 18:27:43  -181.883279c -6.71  -4.10c
iter:  14 18:30:20  -181.883208c -6.75  -4.18c
iter:  15 18:33:01  -181.882905c -6.82  -4.31c
iter:  16 18:35:46  -181.883410c -6.86  -4.38c
iter:  17 18:38:24  -181.882992c -7.19  -4.20c
iter:  18 18:41:04  -181.882973c -7.56c -4.60c

Converged after 18 iterations.

Dipole moment: (-33.224761, -3.794813, -0.012275) |e|*Ang

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

Kinetic:       -333.091703
Potential:      +60.236111
External:        +0.000000
XC:             +97.192409
Entropy (-ST):   -3.516597
Local:           -4.461492
--------------------------
Free energy:   -183.641271
Extrapolated:  -181.882973

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52403    1.48964
  0   470     -0.49671    1.37907
  0   471     -0.48205    1.31465
  0   472     -0.45965    1.21048

  1   469     -0.45217    1.17448
  1   470     -0.44135    1.12159
  1   471     -0.42201    1.02547
  1   472     -0.40308    0.93095


Fermi level: -0.41692

No gap

Forces in eV/Ang:
  0 Pd    0.00944   -0.01151    0.02339
  1 Pd    0.01491   -0.00587   -0.00682
  2 Pd    0.02352   -0.00341   -0.01270
  3 Pd    0.01005   -0.01296   -0.01884
  4 Pd    0.01969   -0.00652   -0.01707
  5 Au   -0.01658   -0.00596   -0.01329
  6 Pd   -0.00195   -0.02345   -0.00866
  7 Pd   -0.00371   -0.02014   -0.00149
  8 Pd    0.00101   -0.00987   -0.00881
  9 Pd    0.01776    0.00544    0.01466
 10 Au    0.01375    0.01276    0.00892
 11 Pd   -0.01358   -0.01004    0.01852
 12 Au   -0.01846    0.00356   -0.00493
 13 Pd   -0.00296    0.00170    0.02421
 14 Au    0.00795    0.02448    0.00146
 15 Pd    0.01503   -0.00087    0.01013
 16 Pd   -0.00583    0.00195    0.00942
 17 Pd    0.00126   -0.02677    0.02672
 18 Pd    0.02590    0.01448    0.02353
 19 Pd   -0.00012   -0.01781   -0.01549
 20 Pd    0.02691   -0.00560   -0.00491
 21 Pd    0.00307    0.02850   -0.01085
 22 Pd   -0.01494    0.00531   -0.02057
 23 Au   -0.01840   -0.02277   -0.00642
 24 Pd    0.00165   -0.00216    0.00491
 25 Pd    0.00313    0.00125    0.01227
 26 Au   -0.00736   -0.00815   -0.00916
 27 Au    0.00450    0.00880    0.05408
 28 Pd   -0.00683    0.02150    0.03970
 29 Au   -0.01093   -0.00857    0.02435
 30 Au   -0.00368    0.01446    0.01077
 31 Au    0.00172   -0.00336   -0.02892
 32 Pd   -0.00821   -0.01026   -0.01084
 33 Pd   -0.02934    0.00816   -0.01696
 34 Pd   -0.01081   -0.00279   -0.00919
 35 Pd   -0.00915   -0.00076   -0.00328
 36 Pd    0.00706   -0.01869   -0.02492
 37 Pd   -0.01212   -0.01268   -0.00121
 38 Au    0.01722    0.00227    0.00099
 39 Pd    0.00042   -0.01688   -0.00347
 40 Pd   -0.00574   -0.01095    0.00540
 41 Pd    0.00011   -0.00292   -0.01434
 42 Pd   -0.00791   -0.00680   -0.01621
 43 Pd    0.00036    0.00581   -0.01432
 44 Pd    0.01429   -0.00640   -0.02001
 45 Pd    0.00016    0.01795   -0.01673
 46 Pd   -0.00618   -0.01943   -0.02875
 47 Pd   -0.00797    0.00107    0.01717
 48 Pd    0.00837    0.01971   -0.00038
 49 Pd   -0.00440    0.01658   -0.00607
 50 Pd   -0.02304    0.02312   -0.01421
 51 Pd   -0.00618    0.00150    0.00284
 52 Pd   -0.00963    0.01396   -0.01545
 53 Pd   -0.00695   -0.01327    0.00651
 54 Pd   -0.00503    0.01986    0.00419
 55 Pd    0.00549    0.01725   -0.01792
 56 Pd    0.00098    0.00513    0.01223
 57 Pd    0.01393    0.00446   -0.00002
 58 Pd    0.00781   -0.00938   -0.00894
 59 Pd   -0.00063    0.00592   -0.00368
 60 Pd   -0.00989    0.01730    0.01107
 61 Au    0.01065   -0.00025    0.00416
 62 Au   -0.00059    0.00837    0.00484

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702440    0.003980   10.002814    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116704    2.458720   10.025333    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.498493   -0.010395    9.968594    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949981    2.497207    9.977690    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379238    3.315877   12.307652    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.925993    0.826230   12.267485    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533509    3.301185   12.308673    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.100480    0.815838   12.309799    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.503600    1.657585   14.635110    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946895    4.100528   14.638454    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.389347    1.665880   14.651598    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.807249    4.093672   14.641034    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.225520    4.896164   17.012390    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.824804    2.469382   16.944346    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.956686    2.532457   17.041534    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.538357    4.919088   10.009795    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965723    7.367726   10.004725    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.374387    4.928532   10.001904    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.783715    7.367198    9.999014    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.194660    8.168154   12.293317    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.795202    5.732650   12.311419    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377885    8.183797   12.295695    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.960257    5.732245   12.309566    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.369960    6.510155   14.672913    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.778929    9.021017   14.601732    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217382    6.526058   14.617672    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.625491    8.977624   14.636902    ( 0.0000,  0.0000,  0.0000)
  27 Au     9.385030   -0.000153   17.117958    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.634453    7.345325   16.964548    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.511266    0.024689   17.084964    ( 0.0000,  0.0000,  0.0000)
  30 Au    10.786451    7.371760   17.026746    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.377821   -0.016390    9.821130    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.807976    2.492302    9.985305    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.907545   -0.010942    9.981988    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.290562    2.458319   10.030240    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.703340    3.279692   12.325432    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.307728    0.814116   12.320322    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.222505    3.297196   12.314225    ( 0.0000,  0.0000,  0.0000)
  38 Au    10.826843    0.809377   12.280416    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.246811    1.645728   14.622687    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.636792    4.090791   14.599319    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702257    1.648182   14.597175    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.113538    4.091297   14.586936    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.510279    4.914221   16.877005    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.094781    2.482337   16.919412    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.709545    4.895684   16.912628    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.310801    2.464114   16.918657    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.218999    4.916522   10.018063    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.620608    7.346958   10.003841    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.703467    4.907803   10.031575    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.141248    7.349258   10.006317    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.556642    8.169275   12.310240    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.122228    5.732687   12.314223    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058726    8.157626   12.288721    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.631598    5.734467   12.318518    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.061229    6.527281   14.610694    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.494285    8.988461   14.644905    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.522253    6.542762   14.593976    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.954594    9.020864   14.592739    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.699678    0.020273   16.902640    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.938372    7.382972   16.901845    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.898355    0.019697   17.051320    ( 0.0000,  0.0000,  0.0000)
  62 Au     5.117998    7.335926   17.049115    ( 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 18:45:05  -181.958641  -3.42
iter:   2 18:47:48  -182.176678  -3.51  -2.90
iter:   3 18:50:27  -181.944289c -3.81  -2.57
iter:   4 18:53:05  -181.889240c -4.77  -2.95
iter:   5 18:55:42  -181.888130c -5.42  -3.52
iter:   6 18:58:20  -181.886952c -5.63  -3.62
iter:   7 19:00:59  -181.886405c -5.73  -3.75
iter:   8 19:03:39  -181.886459c -6.08  -3.90
iter:   9 19:06:17  -181.886209c -6.45  -4.00c
iter:  10 19:08:52  -181.887217c -6.30  -4.07c
iter:  11 19:11:33  -181.886463c -6.61  -4.01c
iter:  12 19:14:11  -181.886501c -6.94  -4.26c
iter:  13 19:16:51  -181.886528c -7.23  -4.40c
iter:  14 19:19:32  -181.886480c -7.24  -4.46c
iter:  15 19:22:12  -181.886343c -7.35  -4.60c
iter:  16 19:24:36  -181.886529c -7.51c -4.71c

Converged after 16 iterations.

Dipole moment: (-33.427728, -4.029186, -0.011930) |e|*Ang

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

Kinetic:       -333.869481
Potential:      +60.865335
External:        +0.000000
XC:             +97.345000
Entropy (-ST):   -3.515632
Local:           -4.469567
--------------------------
Free energy:   -183.644345
Extrapolated:  -181.886529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.52465    1.48871
  0   470     -0.49740    1.37836
  0   471     -0.48328    1.31631
  0   472     -0.46010    1.20854

  1   469     -0.45329    1.17572
  1   470     -0.44207    1.12090
  1   471     -0.42314    1.02681
  1   472     -0.40377    0.93011


Fermi level: -0.41777

No gap

Forces in eV/Ang:
  0 Pd    0.00312   -0.00156    0.00393
  1 Pd    0.00366   -0.00393   -0.00442
  2 Pd    0.01393    0.00256   -0.01124
  3 Pd    0.00394   -0.01357   -0.01535
  4 Pd   -0.00083    0.00456   -0.00266
  5 Au    0.00177   -0.00076    0.00079
  6 Pd   -0.00963    0.00252   -0.00404
  7 Pd   -0.00546   -0.00023   -0.00618
  8 Pd   -0.00994    0.00910   -0.01499
  9 Pd   -0.00414    0.00462   -0.00978
 10 Au    0.00486    0.00323   -0.00508
 11 Pd   -0.00206    0.00698    0.00377
 12 Au   -0.01004    0.00573   -0.00552
 13 Pd   -0.00140    0.00231    0.02323
 14 Au    0.00220    0.00864   -0.00014
 15 Pd    0.00065   -0.00084    0.00746
 16 Pd   -0.00439    0.00468    0.01255
 17 Pd    0.00625   -0.00757    0.02005
 18 Pd    0.01081    0.00108    0.01637
 19 Pd   -0.00771   -0.00928   -0.00066
 20 Pd   -0.00102   -0.00365    0.01207
 21 Pd   -0.00064   -0.00760    0.00277
 22 Pd   -0.00188   -0.00311   -0.00805
 23 Au    0.00138    0.00229   -0.00954
 24 Pd   -0.01350   -0.00975   -0.00695
 25 Pd   -0.00709   -0.00813    0.00459
 26 Au   -0.00099   -0.00236   -0.00180
 27 Au   -0.00181    0.01202    0.03491
 28 Pd   -0.00140    0.00859    0.02994
 29 Au    0.00222    0.00551    0.01480
 30 Au   -0.01560   -0.00049   -0.00004
 31 Au    0.00133    0.00319   -0.00760
 32 Pd   -0.00174   -0.01006   -0.01523
 33 Pd   -0.01392    0.00265   -0.01467
 34 Pd   -0.00190    0.00028   -0.01043
 35 Pd   -0.00957    0.00211   -0.02248
 36 Pd    0.00094    0.00317   -0.01749
 37 Pd    0.01515   -0.00203   -0.00029
 38 Au    0.00505   -0.00441    0.00546
 39 Pd    0.01506    0.00042   -0.00512
 40 Pd   -0.00195   -0.00380   -0.00878
 41 Pd   -0.00106   -0.00635   -0.01052
 42 Pd    0.00490    0.00480   -0.00933
 43 Pd    0.00157    0.00511   -0.00172
 44 Pd    0.00108    0.00207   -0.01824
 45 Pd   -0.00569    0.00791   -0.01713
 46 Pd    0.00123    0.00399   -0.02049
 47 Pd    0.00028   -0.00143    0.00949
 48 Pd    0.00713    0.00860   -0.00666
 49 Pd   -0.00364    0.00667   -0.00363
 50 Pd   -0.01059    0.01109   -0.01156
 51 Pd   -0.00210   -0.00288   -0.00222
 52 Pd   -0.00270   -0.01015   -0.01301
 53 Pd    0.00561   -0.00505    0.00354
 54 Pd    0.00406   -0.01506   -0.00147
 55 Pd    0.00291   -0.01491   -0.00027
 56 Pd    0.00705   -0.00009   -0.01298
 57 Pd    0.00543   -0.00491   -0.00331
 58 Pd    0.01298   -0.00961   -0.00596
 59 Pd   -0.00036    0.00646    0.00891
 60 Pd    0.00735    0.00530    0.01296
 61 Au    0.00049    0.00186    0.00004
 62 Au   -0.00337    0.00288   -0.00368

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    66.145    66.145   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    316.173   316.173   1.2% |
Hamiltonian:                                40.599     0.149   0.0% |
 Atomic:                                     5.472     3.805   0.0% |
  XC Correction:                             1.667     1.667   0.0% |
 Calculate atomic Hamiltonians:             26.298    26.298   0.1% |
 Communicate:                                0.044     0.044   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 8.552     8.552   0.0% |
LCAO initialization:                       276.118     0.377   0.0% |
 LCAO eigensolver:                          17.832     0.005   0.0% |
  Calculate projections:                     0.181     0.181   0.0% |
  DenseAtomicCorrection:                     0.150     0.150   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           2.320     2.320   0.0% |
  Potential matrix:                         15.030    15.030   0.1% |
  Sum over cells:                            0.121     0.121   0.0% |
 LCAO to grid:                             255.593   255.593   1.0% |
 Set positions (LCAO WFS):                   2.315     0.566   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.307     1.307   0.0% |
  ST tci:                                    0.354     0.354   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                1.036     1.036   0.0% |
Redistribute:                                0.089     0.089   0.0% |
SCF-cycle:                               25278.375   645.706   2.5% ||
 Davidson:                               21996.669  4273.145  16.4% |------|
  Apply H:                                1851.464  1814.832   7.0% |--|
   HMM T:                                   36.632    36.632   0.1% |
  Subspace diag:                          3521.962     0.051   0.0% |
   calc_h_matrix:                         2512.705   667.191   2.6% ||
    Apply H:                              1845.514  1808.180   6.9% |--|
     HMM T:                                 37.334    37.334   0.1% |
   diagonalize:                             63.301    63.301   0.2% |
   rotate_psi:                             945.905   945.905   3.6% ||
  calc. matrices:                         7878.578  4185.322  16.0% |-----|
   Apply H:                               3693.256  3619.352  13.9% |-----|
    HMM T:                                  73.904    73.904   0.3% |
  diagonalize:                            2563.604  2563.604   9.8% |---|
  rotate_psi:                             1907.916  1907.916   7.3% |--|
 Density:                                 1677.255     0.009   0.0% |
  Atomic density matrices:                   3.472     3.472   0.0% |
  Mix:                                     653.629   653.629   2.5% ||
  Multipole moments:                         0.191     0.191   0.0% |
  Pseudo density:                         1019.955  1019.946   3.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              862.991     3.417   0.0% |
  Atomic:                                  142.905   106.232   0.4% |
   XC Correction:                           36.673    36.673   0.1% |
  Calculate atomic Hamiltonians:           532.692   532.692   2.0% ||
  Communicate:                               1.147     1.147   0.0% |
  Poisson:                                   1.833     1.833   0.0% |
  XC 3D grid:                              180.997   180.997   0.7% |
 Orthonormalize:                            95.754     0.004   0.0% |
  calc_s_matrix:                            17.078    17.078   0.1% |
  inverse-cholesky:                          0.880     0.880   0.0% |
  projections:                              56.775    56.775   0.2% |
  rotate_psi_s:                             21.017    21.017   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     108.180   108.180   0.4% |
-------------------------------------------------------------------
Total:                                             26086.718 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 19:25:08 2023
