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

User:   lacmarco@node250.cluster
Date:   Mon Mar 27 14:36:36 2023
Arch:   x86_64
Pid:    81854
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: -13714996.335761

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: 254.18 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 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: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Pd     Pd               
                 Pd     Au    APd    AAu    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Au     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Au     Au           
               Pd    PPd    APd    PPd    Pd                
                                                            
                Pd    APd    PPd    PPd    Pd               
           Pd    PAu    PPd    APd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     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 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 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     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 14:45:23  -240.491696
iter:   2 14:48:36  -223.272861  -1.31  -1.20
iter:   3 14:51:49  -210.575440  -1.36  -1.27
iter:   4 14:55:03  -220.506335  -0.68  -1.35
iter:   5 14:58:18  -195.511860  -1.35  -1.52
iter:   6 15:01:32  -189.160890  -1.97  -1.77
iter:   7 15:04:44  -188.450356  -2.38  -1.82
iter:   8 15:07:59  -188.089004  -2.16  -1.89
iter:   9 15:11:13  -186.173073  -2.46  -1.95
iter:  10 15:14:29  -185.946013  -2.86  -2.08
iter:  11 15:17:44  -185.862910c -2.94  -2.15
iter:  12 15:20:59  -185.642008c -3.40  -2.22
iter:  13 15:24:16  -185.491257c -3.10  -2.32
iter:  14 15:27:35  -185.810455c -3.25  -2.46
iter:  15 15:30:53  -185.398586c -3.53  -2.42
iter:  16 15:34:12  -185.341684c -3.97  -2.63
iter:  17 15:37:35  -185.323806c -4.19  -2.77
iter:  18 15:40:57  -185.320192c -4.06  -2.85
iter:  19 15:44:15  -185.298134c -4.46  -2.93
iter:  20 15:47:34  -185.295177c -4.45  -3.09
iter:  21 15:50:50  -185.305978c -4.89  -3.16
iter:  22 15:54:08  -185.291749c -4.82  -3.08
iter:  23 15:57:25  -185.291903c -4.94  -3.30
iter:  24 16:00:41  -185.290385c -5.51  -3.33
iter:  25 16:04:00  -185.290294c -5.68  -3.42
iter:  26 16:07:18  -185.289677c -5.88  -3.48
iter:  27 16:10:35  -185.290394c -5.41  -3.60
iter:  28 16:13:55  -185.289271c -5.95  -3.65
iter:  29 16:17:16  -185.289172c -6.27  -3.82
iter:  30 16:20:33  -185.289166c -6.48  -3.89
iter:  31 16:23:49  -185.289068c -6.54  -3.97
iter:  32 16:27:04  -185.289051c -6.67  -4.04c
iter:  33 16:30:23  -185.289039c -6.86  -4.14c
iter:  34 16:33:43  -185.289005c -6.96  -4.18c
iter:  35 16:37:04  -185.288911c -6.88  -4.19c
iter:  36 16:40:25  -185.288968c -7.02  -4.33c
iter:  37 16:43:45  -185.288844c -7.48c -4.26c

Converged after 37 iterations.

Dipole moment: (-29.689806, 1.647835, -0.007239) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -314.822727
Potential:      +41.846786
External:        +0.000000
XC:             +93.890322
Entropy (-ST):   -3.572329
Local:           -4.417060
--------------------------
Free energy:   -187.075009
Extrapolated:  -185.288844

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45482    1.45363
  0   478     -0.43957    1.39099
  0   479     -0.42400    1.32312
  0   480     -0.41308    1.27343

  1   477     -0.38860    1.15685
  1   478     -0.37601    1.09490
  1   479     -0.35964    1.01336
  1   480     -0.35136    0.97196


Fermi level: -0.35697

No gap

Forces in eV/Ang:
  0 Pd   -0.11750   -0.05276   -0.02470
  1 Pd    0.00616    0.12330   -0.00801
  2 Pd    0.08026    0.06091   -0.16397
  3 Pd   -0.03808   -0.13461    0.07163
  4 Pd    0.07672   -0.29484    0.23195
  5 Pd    0.20188    0.33875    0.06401
  6 Pd   -0.03799   -0.01490    0.08254
  7 Au   -0.11021    0.35252   -0.22271
  8 Pd    0.17066    0.19261    0.09788
  9 Pd    0.10939   -0.18636   -0.09933
 10 Pd   -0.03251    0.01771   -0.07045
 11 Pd   -0.09610   -0.08625   -0.22774
 12 Au   -0.00787   -0.00745    0.40815
 13 Pd   -0.13316   -0.01769   -0.08246
 14 Pd    0.07537   -0.10092   -0.04958
 15 Pd    0.09573   -0.14061   -0.10718
 16 Pd   -0.15139   -0.16019   -0.07204
 17 Pd    0.05592    0.21771   -0.08732
 18 Au   -0.07856   -0.07222   -0.61842
 19 Pd   -0.04428    0.16520   -0.09742
 20 Au   -0.01029   -0.26219   -0.19729
 21 Pd    0.08507   -0.03901    0.34563
 22 Pd   -0.18147   -0.06225   -0.23725
 23 Au   -0.11893    0.06249    0.24133
 24 Pd    0.16691   -0.32271   -0.07331
 25 Au    0.14845   -0.04846    0.39103
 26 Pd    0.07022   -0.12902   -0.02484
 27 Pd    0.19569    0.08264    0.27993
 28 Pd   -0.12589    0.00826   -0.09449
 29 Pd    0.11237    0.11465   -0.10273
 30 Pd    0.06116    0.05539    0.00719
 31 Pd    0.09422    0.00594    0.08082
 32 Pd   -0.05111    0.23971   -0.06441
 33 Pd   -0.01291   -0.25742    0.06918
 34 Pd    0.09749    0.13962    0.09243
 35 Pd    0.05674   -0.08395    0.09501
 36 Pd   -0.06036    0.13091    0.05619
 37 Pd   -0.19643    0.10535   -0.10889
 38 Pd    0.03571   -0.14631    0.22856
 39 Pd    0.06257    0.19949    0.08039
 40 Pd   -0.10434    0.24522   -0.24447
 41 Pd    0.11675   -0.07525   -0.23619
 42 Pd   -0.04886    0.38177    0.06447
 43 Pd   -0.13392   -0.05564   -0.18016
 44 Au   -0.10665   -0.16761    0.42247
 45 Pd   -0.08455   -0.09390   -0.09546
 46 Pd    0.00103   -0.01081   -0.07435
 47 Pd    0.12392    0.02360   -0.04056
 48 Au    0.21334   -0.00501   -0.44827
 49 Pd   -0.07019    0.00582   -0.20809
 50 Pd    0.06161   -0.14872    0.04346
 51 Au    0.09478   -0.07065   -0.62534
 52 Pd    0.10360    0.16122    0.05982
 53 Pd   -0.08939   -0.28717    0.22928
 54 Au    0.07807    0.08623    0.22707
 55 Pd    0.09381   -0.24947    0.21891
 56 Pd    0.02390   -0.07012    0.08660
 57 Pd   -0.22316    0.01939   -0.09116
 58 Pd   -0.26343   -0.09812   -0.22065
 59 Au   -0.08896    0.10419   -0.41096
 60 Pd    0.18922    0.21336    0.19254
 61 Au    0.18582   -0.15931    0.65721
 62 Au   -0.21509    0.25961    0.62987
 63 Pd   -0.32215   -0.00127   -0.03425

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690522   -0.005276    9.997530    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121652    2.469702    9.999199    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547827    0.006091    9.983603    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.954757    2.443911   10.007163    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385002    3.247012   12.340028    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978753    0.852999   12.323233    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536001    3.275006   12.325087    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.110015    0.854376   12.294562    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556866    1.657509   14.643453    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969504    4.076984   14.623732    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.374078    1.640019   14.626620    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786484    4.086995   14.610892    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214072    4.913999   16.991313    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782778    2.455603   16.942252    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.384866    4.904652   16.945540    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968138    2.443311   16.939780    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524662    4.898725    9.992796    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964157    7.393887    9.991268    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.369473    4.907522    9.938158    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.791666    7.388636    9.990258    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.213829    8.165021   12.297104    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804601    5.729967   12.351395    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.359183    8.185016   12.293107    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.946672    5.740117   12.340966    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394021    6.520721   14.626334    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.810938    9.005518   14.672768    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.221880    6.540091   14.631181    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.653191    9.018628   14.661658    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364740    0.000826   16.941049    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.644860    7.383581   16.940225    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545917    0.005539   16.951216    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805516    7.372710   16.958579    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.372219    0.023971    9.993559    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794803    2.431630   10.006918    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.874492    0.013962   10.009243    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289181    2.448977   10.009501    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696236    3.289587   12.322452    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.263864    0.829659   12.305943    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.218429    3.261865   12.339689    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.802351    0.839073   12.324872    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204424    1.662770   14.609218    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.645298    4.088095   14.610046    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697385    1.676425   14.640112    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107644    4.090056   14.615649    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.529136    4.897983   16.992745    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.112581    2.447982   16.940952    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702375    4.913663   16.943062    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.295900    2.459732   16.946442    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.236192    4.914243    9.955173    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626604    7.372699    9.979191    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708433    4.899872   10.004346    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.130515    7.365051    9.937466    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550160    8.207363   12.322815    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112098    5.705151   12.339761    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.060194    8.199863   12.339539    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.643004    5.708921   12.338724    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054777    6.545980   14.642325    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448836    9.012303   14.624549    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.513457    6.543180   14.611600    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.949669    9.020783   14.592569    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721193    0.021336   16.969752    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.977147    7.356185   17.016219    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.843234    0.025961   17.013484    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.088821    7.371989   16.947073    ( 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 16:48:32  -192.383606  -1.51
iter:   2 16:51:50  -189.932083  -1.84  -1.93
iter:   3 16:55:10  -192.779990  -2.15  -2.02
iter:   4 16:58:29  -186.298600  -2.64  -1.90
iter:   5 17:01:49  -185.830560  -3.17  -2.37
iter:   6 17:05:10  -185.685337  -3.32  -2.54
iter:   7 17:08:28  -185.629024c -3.42  -2.69
iter:   8 17:11:46  -185.609091c -3.89  -2.83
iter:   9 17:15:03  -185.610033c -4.21  -2.94
iter:  10 17:18:22  -185.605421c -4.67  -2.99
iter:  11 17:21:44  -185.597926c -4.88  -3.04
iter:  12 17:25:04  -185.594427c -4.72  -3.14
iter:  13 17:28:24  -185.595634c -4.97  -3.26
iter:  14 17:31:43  -185.592992c -5.18  -3.28
iter:  15 17:35:03  -185.593434c -5.48  -3.37
iter:  16 17:38:22  -185.593820c -5.46  -3.40
iter:  17 17:41:44  -185.592928c -5.60  -3.41
iter:  18 17:45:07  -185.591684c -5.67  -3.50
iter:  19 17:48:28  -185.591770c -5.71  -3.64
iter:  20 17:51:50  -185.591227c -6.03  -3.69
iter:  21 17:55:13  -185.591180c -6.15  -3.77
iter:  22 17:58:37  -185.591110c -6.18  -3.82
iter:  23 18:01:54  -185.591149c -6.28  -3.84
iter:  24 18:05:13  -185.590984c -6.59  -3.92
iter:  25 18:08:36  -185.591084c -6.59  -4.01c
iter:  26 18:11:59  -185.591054c -6.93  -4.06c
iter:  27 18:15:21  -185.591124c -6.87  -4.08c
iter:  28 18:18:42  -185.591139c -6.93  -4.16c
iter:  29 18:22:01  -185.591178c -7.25  -4.14c
iter:  30 18:25:26  -185.591148c -7.50c -4.27c

Converged after 30 iterations.

Dipole moment: (-30.024463, -1.378062, -0.008232) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -327.323899
Potential:      +51.997110
External:        +0.000000
XC:             +95.924972
Entropy (-ST):   -3.578653
Local:           -4.400004
--------------------------
Free energy:   -187.380474
Extrapolated:  -185.591148

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46096    1.45569
  0   478     -0.45002    1.41130
  0   479     -0.42899    1.32036
  0   480     -0.41888    1.27426

  1   477     -0.39439    1.15771
  1   478     -0.37975    1.08560
  1   479     -0.36417    1.00791
  1   480     -0.35847    0.97944


Fermi level: -0.36258

No gap

Forces in eV/Ang:
  0 Pd   -0.02328    0.01572   -0.05182
  1 Pd   -0.00362    0.06456   -0.05847
  2 Pd    0.03334    0.04146   -0.03487
  3 Pd   -0.02625   -0.00709    0.05246
  4 Pd    0.03380    0.08183   -0.09057
  5 Pd   -0.02744   -0.01497    0.06062
  6 Pd    0.03057    0.04810    0.01249
  7 Au   -0.00509   -0.08275    0.06832
  8 Pd    0.00698    0.01695   -0.00936
  9 Pd   -0.04069   -0.03600    0.07133
 10 Pd    0.03480   -0.03450    0.03312
 11 Pd    0.05782   -0.05079    0.04580
 12 Au    0.02378   -0.04091    0.14281
 13 Pd   -0.05686    0.02943   -0.09645
 14 Pd    0.02349   -0.08768   -0.04930
 15 Pd    0.04396   -0.05313   -0.03403
 16 Pd   -0.01462   -0.04606    0.02614
 17 Pd   -0.01545    0.01957   -0.06293
 18 Au   -0.00833   -0.02558   -0.15690
 19 Pd   -0.04086   -0.00289   -0.07651
 20 Au   -0.00388    0.11343    0.01918
 21 Pd   -0.01111   -0.16911   -0.13719
 22 Pd    0.07615    0.04976   -0.03933
 23 Au    0.03801   -0.10033   -0.17525
 24 Pd   -0.03317   -0.01039    0.12478
 25 Au    0.00994    0.06631   -0.09735
 26 Pd    0.10811   -0.08811    0.09722
 27 Pd   -0.02738    0.03648   -0.00011
 28 Pd   -0.03795    0.04318    0.00238
 29 Pd   -0.00720    0.01824   -0.03980
 30 Pd    0.06023    0.06242    0.09692
 31 Pd    0.07168   -0.03792    0.09042
 32 Pd    0.00760    0.01929    0.03110
 33 Pd    0.01602   -0.03153    0.07538
 34 Pd   -0.01124    0.02866    0.03756
 35 Pd    0.03317   -0.01448    0.07345
 36 Pd   -0.05848    0.00538   -0.05400
 37 Pd   -0.00571    0.11098   -0.05157
 38 Pd    0.00675    0.06064   -0.10244
 39 Pd    0.01570   -0.00078    0.02250
 40 Pd   -0.05375   -0.00276    0.08102
 41 Pd   -0.05765    0.03619    0.06262
 42 Pd    0.00259    0.01534   -0.03716
 43 Pd    0.04214   -0.01143    0.05519
 44 Au   -0.02283   -0.06624    0.13044
 45 Pd    0.00300   -0.01672   -0.04933
 46 Pd   -0.03280   -0.03627   -0.07601
 47 Pd   -0.00593    0.03905   -0.04797
 48 Au   -0.00607   -0.02922   -0.13013
 49 Pd    0.07489    0.00675   -0.05915
 50 Pd    0.03837   -0.03173    0.04185
 51 Au   -0.00310    0.00137   -0.19989
 52 Pd   -0.14482    0.01317   -0.16697
 53 Pd   -0.05728    0.00716   -0.07769
 54 Au    0.04353   -0.02850   -0.16463
 55 Pd    0.02273   -0.07073   -0.02432
 56 Pd   -0.04578   -0.05044    0.04675
 57 Pd    0.05855    0.09810    0.11544
 58 Pd   -0.04562   -0.02144    0.19021
 59 Au   -0.01490    0.01438    0.25426
 60 Pd   -0.04565    0.04733    0.05179
 61 Au   -0.00912    0.06116    0.15552
 62 Au    0.01389    0.00007    0.17657
 63 Pd   -0.03423    0.02754   -0.04969

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686355   -0.004410    9.991750    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121365    2.478269    9.992969    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.552496    0.011322    9.977539    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951452    2.441184   10.013703    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.389666    3.251216   12.333983    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978863    0.856431   12.330514    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538636    3.279814   12.327610    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.107857    0.850927   12.298417    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560113    1.662122   14.643919    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966865    4.070473   14.629723    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377236    1.636675   14.629042    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791110    4.080415   14.612319    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.216441    4.909613   17.012260    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.774871    2.458418   16.930955    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.388433    4.894000   16.939655    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974145    2.435683   16.934642    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.520900    4.891548    9.994466    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963366    7.399144    9.983403    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367443    4.903783    9.912637    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786742    7.390771    9.980825    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.213272    8.173010   12.296199    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804695    5.711717   12.342154    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364465    8.189298   12.285498    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.948890    5.730553   12.326208    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393016    6.514875   14.638294    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.814167    9.011734   14.668360    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.234214    6.528979   14.640976    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.653216    9.023660   14.665775    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358916    0.005461   16.939904    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.645764    7.387179   16.934550    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553114    0.012880   16.961453    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.814398    7.368834   16.969222    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.372260    0.029523    9.995859    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796287    2.424537   10.015818    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.874755    0.019017   10.014531    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.293486    2.446226   10.018580    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689234    3.292080   12.317637    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.260370    0.842812   12.298947    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.219662    3.266045   12.332353    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.804915    0.841934   12.328409    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.197267    1.666099   14.614080    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640994    4.090768   14.613106    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696935    1.683659   14.637180    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110073    4.088040   14.618760    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.525177    4.888587   17.012609    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111648    2.444850   16.934388    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698961    4.909712   16.934022    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.297107    2.464162   16.940830    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.238705    4.911116    9.934960    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633396    7.373490    9.969939    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.713352    4.894362   10.009360    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131589    7.364152    9.907350    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.536553    8.211117   12.306246    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.104792    5.701663   12.335023    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.065895    8.198156   12.325682    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.646763    5.697848   12.339410    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050345    6.539675   14.648489    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451663    9.022843   14.635270    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.504804    6.539492   14.628226    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.946799    9.023823   14.613081    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719213    0.029430   16.978005    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.978935    7.360228   17.042167    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.841513    0.029798   17.041229    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.080492    7.374849   16.941374    ( 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 18:30:14  -187.229472  -2.25
iter:   2 18:33:35  -185.900583  -2.53  -2.27
iter:   3 18:36:57  -185.703973  -3.55  -2.69
iter:   4 18:40:22  -185.681632c -4.03  -2.88
iter:   5 18:43:49  -185.720739c -4.13  -2.95
iter:   6 18:47:15  -185.653995c -4.34  -2.82
iter:   7 18:50:42  -185.651202c -4.74  -3.21
iter:   8 18:54:12  -185.648659c -4.78  -3.29
iter:   9 18:57:37  -185.648372c -5.22  -3.42
iter:  10 19:01:06  -185.648179c -5.51  -3.50
iter:  11 19:04:33  -185.654123c -5.29  -3.58
iter:  12 19:08:02  -185.648956c -5.45  -3.36
iter:  13 19:11:29  -185.647813c -5.80  -3.59
iter:  14 19:14:57  -185.647743c -6.20  -3.80
iter:  15 19:18:25  -185.647732c -6.52  -3.86
iter:  16 19:21:54  -185.647581c -6.45  -3.93
iter:  17 19:25:22  -185.647992c -6.26  -4.02c
iter:  18 19:28:50  -185.647818c -6.33  -3.88
iter:  19 19:32:18  -185.647445c -6.64  -3.95
iter:  20 19:35:46  -185.647413c -7.02  -4.23c
iter:  21 19:38:52  -185.647410c -7.09  -4.30c
iter:  22 19:41:49  -185.647376c -7.28  -4.36c
iter:  23 19:44:46  -185.647396c -7.40  -4.44c
iter:  24 19:47:43  -185.647412c -7.32  -4.43c
iter:  25 19:50:39  -185.647377c -7.61c -4.35c

Converged after 25 iterations.

Dipole moment: (-29.789400, -2.910506, -0.007760) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -330.514573
Potential:      +54.537219
External:        +0.000000
XC:             +96.614448
Entropy (-ST):   -3.576368
Local:           -4.496286
--------------------------
Free energy:   -187.435561
Extrapolated:  -185.647377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46441    1.45365
  0   478     -0.45362    1.40977
  0   479     -0.43256    1.31858
  0   480     -0.42210    1.27082

  1   477     -0.39804    1.15614
  1   478     -0.38211    1.07763
  1   479     -0.36779    1.00619
  1   480     -0.36059    0.97021


Fermi level: -0.36655

No gap

Forces in eV/Ang:
  0 Pd    0.02562    0.03233   -0.04994
  1 Pd    0.00098   -0.01454   -0.02476
  2 Pd   -0.00296    0.02025    0.00102
  3 Pd   -0.01104    0.01788    0.02634
  4 Pd    0.00179    0.07533   -0.07752
  5 Pd   -0.03267   -0.05000    0.04019
  6 Pd   -0.01459   -0.00339    0.00735
  7 Au    0.00740   -0.00798   -0.00462
  8 Pd   -0.03134   -0.02832   -0.02769
  9 Pd   -0.02838    0.04380    0.03654
 10 Pd    0.01160   -0.00508   -0.02531
 11 Pd    0.04688    0.01474    0.03360
 12 Au    0.00841   -0.02620    0.10813
 13 Pd    0.00574    0.00313   -0.01525
 14 Pd   -0.01985   -0.02124   -0.00477
 15 Pd   -0.00040   -0.00254    0.02347
 16 Pd    0.01925    0.00766   -0.01051
 17 Pd   -0.02265   -0.03049   -0.04928
 18 Au    0.00812   -0.01163   -0.11063
 19 Pd    0.00900   -0.03001   -0.03823
 20 Au    0.03747   -0.02273    0.00585
 21 Pd    0.00595   -0.03069   -0.13133
 22 Pd   -0.01429   -0.00224    0.06025
 23 Au    0.02246    0.04135   -0.05024
 24 Pd   -0.04398    0.05320    0.04415
 25 Au   -0.02660   -0.01200    0.00140
 26 Pd   -0.01484   -0.01462    0.01749
 27 Pd   -0.02720   -0.01455   -0.08873
 28 Pd    0.01495    0.01733    0.06048
 29 Pd   -0.02430    0.00008    0.02015
 30 Pd   -0.01420    0.02172    0.06495
 31 Pd    0.02929    0.00598    0.02834
 32 Pd    0.01159   -0.01927    0.01639
 33 Pd    0.01196    0.02989    0.01614
 34 Pd   -0.03033    0.00002   -0.02597
 35 Pd    0.01608    0.01812   -0.02363
 36 Pd    0.02402   -0.03704   -0.00173
 37 Pd    0.02588   -0.01777    0.08319
 38 Pd   -0.00767    0.06314   -0.08166
 39 Pd   -0.01701   -0.02117    0.03821
 40 Pd    0.03245   -0.05305    0.08508
 41 Pd   -0.06021   -0.00909    0.06076
 42 Pd   -0.02004   -0.05007   -0.04965
 43 Pd    0.04278    0.01110    0.03316
 44 Au    0.01839   -0.00460    0.08741
 45 Pd    0.01622   -0.01193   -0.00998
 46 Pd   -0.01264   -0.02057   -0.01340
 47 Pd   -0.03585    0.00821   -0.02294
 48 Au   -0.01747    0.00333   -0.08402
 49 Pd    0.03337   -0.00710   -0.00881
 50 Pd    0.00160    0.01703   -0.01718
 51 Au   -0.00427   -0.00322   -0.13555
 52 Pd   -0.01648   -0.05667   -0.02017
 53 Pd    0.01861    0.07756   -0.05447
 54 Au   -0.01199   -0.04371   -0.06742
 55 Pd   -0.05248    0.06164   -0.08354
 56 Pd   -0.00510    0.02954   -0.05763
 57 Pd    0.06505    0.01710    0.04754
 58 Pd    0.05127    0.00643    0.08961
 59 Au   -0.01268   -0.02726    0.10188
 60 Pd   -0.02688   -0.00920    0.01363
 61 Au   -0.01977    0.01626    0.08521
 62 Au    0.01569   -0.00771    0.11812
 63 Pd    0.03308    0.01831   -0.00059

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687526    0.000017    9.982521    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121432    2.480322    9.987154    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554387    0.016495    9.974291    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948429    2.441716   10.020280    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392187    3.261198   12.322583    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975761    0.853114   12.339228    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537360    3.281057   12.330131    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.107322    0.850904   12.297730    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.558166    1.661252   14.640936    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962695    4.072804   14.636346    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379804    1.634834   14.625989    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798668    4.079387   14.615955    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.218440    4.904299   17.037810    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.771787    2.459790   16.924042    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.387547    4.886379   16.936447    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.976997    2.431513   16.935220    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.521117    4.888822    9.993160    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960323    7.398387    9.973057    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367269    4.900285    9.883603    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785831    7.388551    9.971345    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.218159    8.171116   12.295334    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806123    5.700349   12.322898    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363260    8.190182   12.289340    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.952021    5.733074   12.315352    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387698    6.517833   14.648392    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.812715    9.012094   14.669531    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.237287    6.521908   14.646909    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.650795    9.024106   14.656980    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.357935    0.009652   16.947175    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643512    7.389318   16.934499    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.554279    0.019013   16.974311    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.822416    7.368239   16.977682    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373529    0.030573    9.998551    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.798407    2.424252   10.021861    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871331    0.021865   10.013565    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.297706    2.447122   10.019381    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.689501    3.288794   12.315965    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.261298    0.846025   12.307048    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.219309    3.275338   12.319872    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.803957    0.841437   12.335552    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.198342    1.661691   14.625994    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631858    4.090014   14.621043    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693673    1.682054   14.629663    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115983    4.088437   14.623289    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.525503    4.883284   17.034991    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.112963    2.441392   16.929896    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695940    4.905315   16.928268    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.293454    2.467121   16.935280    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.238680    4.910364    9.912741    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640081    7.372848    9.963838    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.715839    4.893633   10.009173    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132044    7.362894    9.873103    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529854    8.205804   12.297629    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.104004    5.709108   12.327275    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.066915    8.192067   12.312699    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641575    5.700495   12.329626    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048133    6.540901   14.643448    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460193    9.029299   14.645247    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.506837    6.538327   14.645353    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.943369    9.021911   14.632082    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716037    0.032647   16.984290    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.978135    7.362918   17.068120    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.841578    0.031930   17.072212    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.079743    7.378442   16.938916    ( 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 19:54:57  -186.451153  -2.49
iter:   2 19:57:52  -185.970679  -2.70  -2.36
iter:   3 20:00:45  -185.786584  -3.58  -2.67
iter:   4 20:03:41  -185.728011c -4.10  -2.74
iter:   5 20:06:36  -185.690003c -4.52  -2.89
iter:   6 20:09:32  -185.681567c -4.42  -3.15
iter:   7 20:12:26  -185.680489c -5.02  -3.34
iter:   8 20:15:22  -185.679266c -5.11  -3.41
iter:   9 20:18:18  -185.679295c -5.66  -3.51
iter:  10 20:21:13  -185.684328c -5.40  -3.56
iter:  11 20:24:10  -185.679608c -5.48  -3.38
iter:  12 20:27:00  -185.678610c -5.81  -3.60
iter:  13 20:29:53  -185.678592c -6.16  -3.81
iter:  14 20:32:51  -185.678472c -6.36  -3.87
iter:  15 20:35:48  -185.678440c -6.33  -3.94
iter:  16 20:38:35  -185.678635c -6.35  -4.02c
iter:  17 20:41:31  -185.678365c -6.66  -3.94
iter:  18 20:44:23  -185.678230c -6.79  -4.10c
iter:  19 20:47:14  -185.678217c -7.16  -4.26c
iter:  20 20:50:02  -185.678178c -7.16  -4.33c
iter:  21 20:52:51  -185.678137c -7.21  -4.40c
iter:  22 20:55:43  -185.678170c -7.41c -4.48c

Converged after 22 iterations.

Dipole moment: (-30.776050, -4.505591, -0.007029) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -336.163282
Potential:      +59.214016
External:        +0.000000
XC:             +97.581739
Entropy (-ST):   -3.568253
Local:           -4.526517
--------------------------
Free energy:   -187.462297
Extrapolated:  -185.678170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46756    1.44868
  0   478     -0.45603    1.40146
  0   479     -0.43713    1.31932
  0   480     -0.42547    1.26604

  1   477     -0.40187    1.15338
  1   478     -0.38530    1.07161
  1   479     -0.37168    1.00362
  1   480     -0.36272    0.95884


Fermi level: -0.37095

No gap

Forces in eV/Ang:
  0 Pd    0.01758   -0.00050   -0.00117
  1 Pd    0.00810   -0.03140   -0.01021
  2 Pd   -0.00809   -0.01570    0.02196
  3 Pd    0.00405    0.00847    0.00732
  4 Pd   -0.03773    0.02954   -0.00105
  5 Pd   -0.00067   -0.02013   -0.01462
  6 Pd   -0.01090    0.01264    0.00533
  7 Au    0.01269   -0.03475   -0.04716
  8 Pd   -0.02420   -0.03940    0.00184
  9 Pd    0.01195    0.05031   -0.02529
 10 Pd   -0.01744    0.03526   -0.03410
 11 Pd   -0.00787    0.05030   -0.02120
 12 Au   -0.02157    0.01857    0.06096
 13 Pd    0.02020   -0.01919    0.03642
 14 Pd   -0.01660    0.03611    0.02462
 15 Pd   -0.02004    0.01209    0.02228
 16 Pd    0.02126    0.02383   -0.02894
 17 Pd    0.00516   -0.01385   -0.02585
 18 Au   -0.00215    0.00827   -0.07167
 19 Pd    0.01788   -0.00563    0.00361
 20 Au   -0.04673   -0.04453   -0.02206
 21 Pd   -0.02073    0.07698   -0.05420
 22 Pd   -0.01899   -0.00973    0.03414
 23 Au    0.01741    0.04294    0.02976
 24 Pd   -0.00690    0.03337   -0.01736
 25 Au   -0.01192   -0.03912    0.03894
 26 Pd   -0.08230    0.01037   -0.01676
 27 Pd    0.00767   -0.03006   -0.01666
 28 Pd    0.01430   -0.01589    0.02928
 29 Pd   -0.00531    0.00582    0.01078
 30 Pd   -0.03059   -0.01633   -0.00026
 31 Pd   -0.01528    0.00914   -0.00166
 32 Pd    0.00080   -0.01265    0.00625
 33 Pd    0.00113    0.02678   -0.02594
 34 Pd   -0.00357   -0.00971   -0.00619
 35 Pd    0.00112    0.01029   -0.04191
 36 Pd    0.02916    0.02992    0.03175
 37 Pd   -0.01179   -0.07844    0.05528
 38 Pd    0.01334   -0.00780    0.00060
 39 Pd   -0.00364   -0.01446    0.02892
 40 Pd    0.03609   -0.04216    0.01322
 41 Pd   -0.00564   -0.00026   -0.02649
 42 Pd   -0.00304   -0.04051   -0.00376
 43 Pd   -0.00467    0.03644   -0.00263
 44 Au    0.01120    0.02420    0.04695
 45 Pd    0.00053   -0.00716   -0.00127
 46 Pd    0.02181    0.01333    0.00638
 47 Pd   -0.01227   -0.03069    0.01777
 48 Au   -0.00010    0.02007   -0.07097
 49 Pd   -0.01535   -0.00192   -0.02760
 50 Pd   -0.01019    0.02452   -0.03864
 51 Au    0.00514    0.00525   -0.06788
 52 Pd    0.03956   -0.03508    0.04252
 53 Pd    0.04431    0.04707   -0.01225
 54 Au    0.03005   -0.00131   -0.00056
 55 Pd   -0.03105    0.02315   -0.05599
 56 Pd    0.01948    0.03908   -0.07305
 57 Pd    0.00196   -0.03832   -0.01095
 58 Pd    0.06280    0.00086    0.00322
 59 Au   -0.01227   -0.04674    0.01818
 60 Pd   -0.00305   -0.02425    0.00766
 61 Au    0.00408   -0.01650    0.04971
 62 Au    0.00661   -0.00930    0.07725
 63 Pd    0.02773   -0.00214    0.02310

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689262    0.001364    9.978623    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122434    2.478679    9.982788    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554854    0.016958    9.975084    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947425    2.442482   10.024439    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388915    3.269107   12.317697    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974614    0.849980   12.341237    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.536326    3.284268   12.331979    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.108481    0.844918   12.292661    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555050    1.656718   14.640396    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962386    4.078653   14.636348    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379002    1.638141   14.621451    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800848    4.084220   14.614786    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.216714    4.904310   17.056929    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.771877    2.458347   16.924371    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385924    4.886679   16.937471    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.976448    2.430344   16.937165    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.523251    4.889706    9.989552    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959952    7.397368    9.965199    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.366549    4.899659    9.861362    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786780    7.387538    9.967201    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.213115    8.167192   12.292285    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.803649    5.703075   12.308059    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.362066    8.190298   12.293241    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.955842    5.736852   12.312445    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.384944    6.521985   14.651778    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.811370    9.008677   14.673245    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.230233    6.518886   14.648706    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.650903    9.021406   14.653186    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358292    0.009773   16.952715    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642303    7.391356   16.934630    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552269    0.020176   16.980086    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.824521    7.368306   16.982155    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374042    0.030209   10.000730    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799483    2.426307   10.022109    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869917    0.022368   10.013702    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299917    2.448136   10.016212    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.691732    3.292335   12.318423    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.259397    0.839667   12.314765    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221232    3.277928   12.314611    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.803788    0.839827   12.341926    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201716    1.655500   14.632331    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627552    4.090578   14.620686    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692412    1.677562   14.626439    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117673    4.092909   14.625142    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.526223    4.883019   17.051175    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113257    2.438932   16.927088    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697187    4.904983   16.925491    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291036    2.464907   16.934868    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.238971    4.912035    9.893388    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641564    7.372626    9.956652    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716271    4.895512   10.005238    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132961    7.363148    9.848900    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529784    8.200552   12.296785    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.107930    5.716735   12.322167    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.072447    8.189801   12.305515    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636988    5.701795   12.319634    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048985    6.544869   14.633988    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463650    9.028510   14.649161    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.513832    6.537365   14.654619    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.940302    9.015887   14.645057    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.714049    0.031982   16.988669    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.978640    7.362685   17.086744    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.842357    0.031817   17.096221    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.081593    7.379789   16.939953    ( 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 20:59:58  -186.141903  -2.82
iter:   2 21:02:52  -187.594420  -2.74  -2.48
iter:   3 21:05:49  -186.054059  -3.04  -2.20
iter:   4 21:08:48  -185.707321  -3.93  -2.58
iter:   5 21:11:45  -185.700067c -4.65  -3.15
iter:   6 21:14:38  -185.695777c -4.92  -3.27
iter:   7 21:17:28  -185.693936c -4.98  -3.38
iter:   8 21:20:18  -185.693010c -5.33  -3.53
iter:   9 21:23:08  -185.693045c -5.99  -3.64
iter:  10 21:25:47  -185.692648c -5.87  -3.67
iter:  11 21:28:35  -185.692712c -5.81  -3.77
iter:  12 21:31:20  -185.692396c -6.31  -3.94
iter:  13 21:34:11  -185.692213c -6.65  -3.97
iter:  14 21:37:06  -185.692168c -6.76  -4.09c
iter:  15 21:40:01  -185.692027c -6.73  -4.18c
iter:  16 21:42:56  -185.691927c -6.99  -4.22c
iter:  17 21:45:50  -185.691892c -7.27  -4.33c
iter:  18 21:48:45  -185.691886c -7.41c -4.44c

Converged after 18 iterations.

Dipole moment: (-31.318069, -5.230482, -0.009884) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -341.424222
Potential:      +63.621326
External:        +0.000000
XC:             +98.418082
Entropy (-ST):   -3.562169
Local:           -4.525988
--------------------------
Free energy:   -187.472971
Extrapolated:  -185.691886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47025    1.44659
  0   478     -0.45783    1.39553
  0   479     -0.44107    1.32257
  0   480     -0.42757    1.26088

  1   477     -0.40468    1.15142
  1   478     -0.38774    1.06776
  1   479     -0.37452    1.00180
  1   480     -0.36512    0.95481


Fermi level: -0.37416

No gap

Forces in eV/Ang:
  0 Pd   -0.00869   -0.01324    0.01955
  1 Pd    0.00077   -0.01649    0.01841
  2 Pd    0.00273   -0.02480    0.00384
  3 Pd    0.01217    0.00377   -0.00300
  4 Pd   -0.01289   -0.00514    0.01778
  5 Pd    0.01231   -0.00756   -0.01518
  6 Pd   -0.02448   -0.00146    0.00716
  7 Au   -0.01098    0.02442   -0.00935
  8 Pd   -0.00838   -0.01205    0.00374
  9 Pd    0.00598    0.01294   -0.00563
 10 Pd   -0.01826    0.03701    0.00834
 11 Pd   -0.01553    0.02602   -0.02104
 12 Au    0.00001    0.01629   -0.01258
 13 Pd    0.01200   -0.01341    0.01918
 14 Pd   -0.00597    0.03237    0.01695
 15 Pd   -0.01895    0.01877   -0.00522
 16 Pd    0.01026    0.02246   -0.00947
 17 Pd    0.01524    0.00601    0.01005
 18 Au   -0.00146    0.00954   -0.01332
 19 Pd   -0.00045    0.00629    0.00325
 20 Au    0.01423   -0.03685    0.00446
 21 Pd   -0.01819    0.04893   -0.01366
 22 Pd   -0.03873    0.00057    0.00711
 23 Au    0.00260    0.02033    0.01692
 24 Pd    0.01041    0.00440   -0.01720
 25 Au    0.00190   -0.01610    0.03068
 26 Pd   -0.04140    0.00331   -0.01970
 27 Pd    0.01616   -0.02646    0.00966
 28 Pd    0.00868   -0.01675   -0.01316
 29 Pd    0.01245   -0.01197   -0.01121
 30 Pd   -0.01422   -0.02854   -0.02484
 31 Pd   -0.02903    0.00463   -0.00241
 32 Pd    0.00559   -0.00128    0.00078
 33 Pd   -0.00092    0.01651   -0.01063
 34 Pd    0.01119   -0.00899    0.01879
 35 Pd   -0.00252   -0.00175   -0.00176
 36 Pd    0.03006    0.01125    0.01652
 37 Pd   -0.00237   -0.05097    0.01030
 38 Pd    0.00204   -0.03129    0.02535
 39 Pd    0.00245    0.01935    0.00352
 40 Pd    0.00447   -0.00799   -0.00395
 41 Pd    0.01503    0.01595   -0.01779
 42 Pd    0.01466   -0.01385    0.00839
 43 Pd   -0.01744    0.02768   -0.00038
 44 Au    0.00057    0.01255   -0.00501
 45 Pd   -0.00926    0.01413    0.00087
 46 Pd    0.00631    0.02616   -0.00868
 47 Pd    0.00597   -0.00762    0.01682
 48 Au   -0.00027    0.00078   -0.02113
 49 Pd   -0.02115    0.01099   -0.00963
 50 Pd   -0.00182    0.00946   -0.01814
 51 Au    0.00971    0.01302   -0.00328
 52 Pd    0.05419   -0.01193    0.03706
 53 Pd    0.03900    0.00815   -0.00501
 54 Au   -0.01803    0.01067    0.00967
 55 Pd   -0.01200    0.01039   -0.02026
 56 Pd    0.00265    0.01244   -0.02720
 57 Pd   -0.03011   -0.03274   -0.00130
 58 Pd    0.02881   -0.01587   -0.01265
 59 Au   -0.00772   -0.02461   -0.00140
 60 Pd    0.00917   -0.02180    0.01059
 61 Au    0.00867   -0.02247    0.01906
 62 Au   -0.01120   -0.01379    0.01988
 63 Pd    0.00716   -0.01571    0.01482

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688500    0.000220    9.980006    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122619    2.476785    9.983972    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.555355    0.014344    9.975604    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.948579    2.443185   10.024931    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387131    3.270590   12.318092    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975404    0.848050   12.340124    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533532    3.284834   12.333050    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.107450    0.846028   12.291674    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553434    1.654542   14.640517    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962569    4.080994   14.636387    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377056    1.642646   14.622133    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799914    4.087682   14.612841    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.216696    4.905900   17.058523    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.773096    2.456819   16.926080    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385038    4.890011   16.939310    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974324    2.432221   16.936746    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524862    4.892370    9.988236    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961474    7.397739    9.964976    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.366349    4.900596    9.856490    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786640    7.387855    9.966580    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214247    8.163418   12.292832    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801027    5.707999   12.302925    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.358067    8.190796   12.294734    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.957085    5.739045   12.312453    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.385289    6.523480   14.651221    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.811245    9.006845   14.676162    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225097    6.518426   14.647344    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.652323    9.018062   14.653293    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.359295    0.008139   16.952124    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643374    7.390175   16.933227    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550647    0.017361   16.978677    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.821797    7.368607   16.983010    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374909    0.029797   10.001425    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799662    2.428690   10.021354    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870791    0.021389   10.016016    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300086    2.448104   10.015943    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695286    3.293883   12.320229    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.259154    0.833455   12.316912    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221694    3.275306   12.315766    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.804045    0.841603   12.343271    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202499    1.653338   14.633715    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628108    4.092853   14.619416    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694020    1.674877   14.626577    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116384    4.096746   14.626013    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.526400    4.884213   17.053149    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.112367    2.440272   16.926602    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697828    4.907744   16.923663    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291160    2.463993   16.936469    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.238621    4.912146    9.887981    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639934    7.373918    9.954464    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.716299    4.896871   10.002804    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.134069    7.364808    9.844624    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535006    8.198248   12.299783    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112781    5.719234   12.319992    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.071172    8.190372   12.304190    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634919    5.703157   12.315368    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049046    6.546639   14.629686    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461362    9.025239   14.650512    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.518236    6.535365   14.656070    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.938992    9.012142   14.649003    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.714268    0.029361   16.990604    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.979380    7.360666   17.091730    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.841536    0.029828   17.102225    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.082917    7.378335   16.941530    ( 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 21:52:59  -185.894304  -3.38
iter:   2 21:55:54  -187.484281  -2.96  -2.67
iter:   3 21:58:50  -185.768624  -3.31  -2.20
iter:   4 22:01:48  -185.699287  -4.38  -2.95
iter:   5 22:04:44  -185.698660c -5.04  -3.52
iter:   6 22:07:40  -185.697366c -5.68  -3.54
iter:   7 22:10:37  -185.696797c -5.65  -3.66
iter:   8 22:13:33  -185.696561c -5.80  -3.84
iter:   9 22:16:30  -185.696534c -6.38  -3.98
iter:  10 22:19:25  -185.696637c -6.50  -4.03c
iter:  11 22:22:19  -185.696469c -6.49  -4.03c
iter:  12 22:25:02  -185.696365c -6.74  -4.22c
iter:  13 22:27:53  -185.696400c -6.96  -4.32c
iter:  14 22:30:47  -185.696341c -7.40c -4.39c

Converged after 14 iterations.

Dipole moment: (-30.999303, -4.768732, -0.008835) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -341.745920
Potential:      +63.813048
External:        +0.000000
XC:             +98.529320
Entropy (-ST):   -3.560908
Local:           -4.512334
--------------------------
Free energy:   -187.476795
Extrapolated:  -185.696341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47181    1.44780
  0   478     -0.45889    1.39469
  0   479     -0.44279    1.32468
  0   480     -0.42843    1.25901

  1   477     -0.40616    1.15251
  1   478     -0.38916    1.06860
  1   479     -0.37536    0.99972
  1   480     -0.36669    0.95640


Fermi level: -0.37542

No gap

Forces in eV/Ang:
  0 Pd    0.00163   -0.00149    0.00835
  1 Pd    0.00379    0.00186    0.01007
  2 Pd   -0.00358   -0.00496    0.00922
  3 Pd    0.00159    0.00555    0.00102
  4 Pd   -0.00297   -0.01346    0.00248
  5 Pd   -0.00260    0.01625   -0.00710
  6 Pd    0.01694   -0.00341   -0.00728
  7 Au    0.01092   -0.01405    0.00209
  8 Pd    0.01043    0.00453   -0.00275
  9 Pd   -0.00024   -0.01124   -0.00462
 10 Pd   -0.00317    0.00000    0.01111
 11 Pd   -0.00942   -0.01192   -0.01193
 12 Au   -0.00421   -0.00199   -0.02553
 13 Pd    0.00726    0.00089    0.00319
 14 Pd    0.00474    0.00174    0.00801
 15 Pd   -0.01047    0.00440   -0.00705
 16 Pd    0.00427    0.00257   -0.00156
 17 Pd    0.00399   -0.00376   -0.00050
 18 Au    0.00011    0.00112   -0.00267
 19 Pd    0.00063    0.00659    0.00014
 20 Au   -0.01934    0.01415    0.00054
 21 Pd    0.00115   -0.00665    0.01052
 22 Pd    0.02562    0.01035    0.00107
 23 Au    0.00041   -0.02164    0.00421
 24 Pd    0.00621   -0.00963   -0.01732
 25 Au   -0.00094    0.00329   -0.01010
 26 Pd   -0.00012    0.00242   -0.01759
 27 Pd   -0.00103    0.01652    0.00802
 28 Pd   -0.00276    0.00718   -0.01498
 29 Pd   -0.00062   -0.00719   -0.00619
 30 Pd    0.00910   -0.00678   -0.01807
 31 Pd   -0.01250   -0.00334    0.00712
 32 Pd    0.00973    0.00547   -0.00406
 33 Pd   -0.00077    0.00884   -0.00279
 34 Pd   -0.00175    0.00159    0.00999
 35 Pd   -0.00104    0.00477    0.01428
 36 Pd   -0.01732    0.01202   -0.00819
 37 Pd   -0.00206    0.01597    0.00299
 38 Pd    0.00272   -0.00539    0.01905
 39 Pd   -0.00406    0.00117   -0.00300
 40 Pd   -0.00092    0.00847   -0.00332
 41 Pd    0.00805   -0.01500   -0.01590
 42 Pd   -0.01085    0.00447    0.01805
 43 Pd   -0.00636   -0.00475   -0.00463
 44 Au    0.00388    0.00137   -0.00047
 45 Pd   -0.00084    0.00756    0.00233
 46 Pd   -0.00301    0.00783    0.00178
 47 Pd   -0.00172   -0.00526   -0.00006
 48 Au    0.00195   -0.00755   -0.00757
 49 Pd   -0.00462   -0.00276   -0.00911
 50 Pd   -0.00180    0.00054   -0.00457
 51 Au    0.00123    0.00910    0.01202
 52 Pd   -0.02050    0.01408    0.02872
 53 Pd   -0.00478   -0.00360   -0.00166
 54 Au    0.02103    0.01069   -0.00374
 55 Pd    0.00941   -0.02533   -0.00448
 56 Pd    0.00539   -0.00726   -0.01185
 57 Pd   -0.00580    0.00007   -0.02437
 58 Pd   -0.00714    0.00025   -0.02017
 59 Au   -0.00756    0.00691    0.01331
 60 Pd   -0.00665   -0.00387   -0.00011
 61 Au   -0.00474   -0.00657    0.02215
 62 Au    0.00024   -0.00930    0.00305
 63 Pd    0.01095   -0.00869    0.01058

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    69.216    69.215   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    288.566   288.566   1.0% |
Hamiltonian:                                40.099     0.118   0.0% |
 Atomic:                                    13.296    11.196   0.0% |
  XC Correction:                             2.100     2.100   0.0% |
 Calculate atomic Hamiltonians:             19.545    19.545   0.1% |
 Communicate:                                0.025     0.025   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 7.041     7.041   0.0% |
LCAO initialization:                       269.433     0.507   0.0% |
 LCAO eigensolver:                          13.087     0.004   0.0% |
  Calculate projections:                     0.177     0.177   0.0% |
  DenseAtomicCorrection:                     0.132     0.132   0.0% |
  Distribute overlap matrix:                 0.019     0.019   0.0% |
  Orbital Layouts:                           1.281     1.281   0.0% |
  Potential matrix:                         11.346    11.346   0.0% |
  Sum over cells:                            0.128     0.128   0.0% |
 LCAO to grid:                             252.779   252.779   0.9% |
 Set positions (LCAO WFS):                   3.060     0.695   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.721     1.721   0.0% |
  ST tci:                                    0.523     0.523   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                1.027     1.027   0.0% |
Redistribute:                                0.053     0.053   0.0% |
SCF-cycle:                               27719.780  4285.436  15.0% |-----|
 Davidson:                               20868.861  4408.978  15.5% |-----|
  Apply H:                                1602.219  1578.849   5.5% |-|
   HMM T:                                   23.370    23.370   0.1% |
  Subspace diag:                          3314.262     0.041   0.0% |
   calc_h_matrix:                         2215.716   652.805   2.3% ||
    Apply H:                              1562.911  1535.004   5.4% |-|
     HMM T:                                 27.907    27.907   0.1% |
   diagonalize:                             91.045    91.045   0.3% |
   rotate_psi:                            1007.459  1007.459   3.5% ||
  calc. matrices:                         7196.138  4080.432  14.3% |-----|
   Apply H:                               3115.706  3066.721  10.8% |---|
    HMM T:                                  48.985    48.985   0.2% |
  diagonalize:                            2356.231  2356.231   8.3% |--|
  rotate_psi:                             1991.032  1991.032   7.0% |--|
 Density:                                 1562.788     0.008   0.0% |
  Atomic density matrices:                   4.321     4.321   0.0% |
  Mix:                                     567.320   567.320   2.0% ||
  Multipole moments:                         0.201     0.201   0.0% |
  Pseudo density:                          990.938   990.931   3.5% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              925.977     2.891   0.0% |
  Atomic:                                  287.428   235.253   0.8% |
   XC Correction:                           52.175    52.175   0.2% |
  Calculate atomic Hamiltonians:           465.939   465.939   1.6% ||
  Communicate:                               0.405     0.405   0.0% |
  Poisson:                                   1.472     1.472   0.0% |
  XC 3D grid:                              167.842   167.842   0.6% |
 Orthonormalize:                            76.719     0.003   0.0% |
  calc_s_matrix:                            11.802    11.802   0.0% |
  inverse-cholesky:                          1.652     1.652   0.0% |
  projections:                              43.450    43.450   0.2% |
  rotate_psi_s:                             19.813    19.813   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     108.734   108.734   0.4% |
-------------------------------------------------------------------
Total:                                             28496.909 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 22:31:33 2023
