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

User:   lacmarco@node051.cluster
Date:   Mon Mar 27 13:18:24 2023
Arch:   x86_64
Pid:    69555
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: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.35 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Pd     Pd    PAu    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     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Pd     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 Pd    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 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    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 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     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 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     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 Au    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 Pd     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 Pd    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 Pd     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 Pd    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 Pd     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 Pd     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 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 13:26:08  -239.751131
iter:   2 13:28:50  -225.699342  -1.28  -1.20
iter:   3 13:31:27  -236.121280  -1.42  -1.26
iter:   4 13:34:08  -210.077199  -1.31  -1.24
iter:   5 13:36:32  -197.861757  -0.73  -1.36
iter:   6 13:38:45  -192.265357  -1.79  -1.71
iter:   7 13:41:05  -188.974779  -2.19  -1.79
iter:   8 13:43:26  -186.513939  -1.95  -1.86
iter:   9 13:45:48  -187.351773  -2.48  -2.01
iter:  10 13:48:08  -185.659639  -2.52  -2.02
iter:  11 13:51:03  -185.542960  -3.16  -2.15
iter:  12 13:53:32  -185.241508c -2.89  -2.21
iter:  13 13:55:54  -185.017634  -3.08  -2.38
iter:  14 13:58:16  -184.924024c -3.26  -2.49
iter:  15 14:00:40  -184.902768c -3.79  -2.66
iter:  16 14:03:01  -184.904724c -4.02  -2.79
iter:  17 14:05:24  -184.877019c -3.87  -2.79
iter:  18 14:07:46  -184.863532c -4.27  -2.98
iter:  19 14:10:06  -184.864144c -4.94  -3.14
iter:  20 14:12:28  -184.861471c -5.16  -3.15
iter:  21 14:14:50  -184.864581c -5.12  -3.24
iter:  22 14:17:12  -184.861660c -5.17  -3.26
iter:  23 14:19:32  -184.862332c -5.38  -3.32
iter:  24 14:21:54  -184.860939c -5.75  -3.41
iter:  25 14:24:23  -184.861472c -5.89  -3.56
iter:  26 14:26:51  -184.860860c -5.94  -3.63
iter:  27 14:29:12  -184.861239c -6.25  -3.77
iter:  28 14:31:16  -184.860398c -5.95  -3.81
iter:  29 14:33:21  -184.861132c -6.35  -3.73
iter:  30 14:35:26  -184.860539c -6.57  -3.90
iter:  31 14:37:30  -184.860433c -6.72  -4.02c
iter:  32 14:39:49  -184.860187c -6.81  -4.08c
iter:  33 14:42:48  -184.860210c -7.17  -4.10c
iter:  34 14:45:45  -184.859846c -6.85  -4.17c
iter:  35 14:48:41  -184.861157c -6.57  -4.18c
iter:  36 14:51:37  -184.859957c -6.70  -4.00c
iter:  37 14:54:33  -184.859924c -7.52c -4.47c

Converged after 37 iterations.

Dipole moment: (-31.327416, -1.518128, -0.024844) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -307.179066
Potential:      +37.670798
External:        +0.000000
XC:             +90.623710
Entropy (-ST):   -3.489211
Local:           -4.230761
--------------------------
Free energy:   -186.604530
Extrapolated:  -184.859924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43067    1.46105
  0   476     -0.40513    1.35482
  0   477     -0.39701    1.31885
  0   478     -0.38450    1.26159

  1   475     -0.36471    1.16724
  1   476     -0.35370    1.11330
  1   477     -0.31434    0.91718
  1   478     -0.29436    0.81910


Fermi level: -0.33094

No gap

Forces in eV/Ang:
  0 Pd   -0.00145    0.00935    0.10041
  1 Pd   -0.01905    0.01150    0.09382
  2 Pd   -0.23112   -0.04925   -0.05155
  3 Pd   -0.09199    0.23811   -0.06585
  4 Pd   -0.00544    0.40333   -0.11398
  5 Au   -0.53259    0.16194   -0.15821
  6 Pd   -0.10628    0.18616    0.00522
  7 Pd   -0.20305    0.00012    0.00477
  8 Pd   -0.49975    0.28763   -0.21162
  9 Pd   -0.30149    0.06546   -0.36871
 10 Au    0.29403    0.45593   -0.12973
 11 Pd    0.19782   -0.15291   -0.41094
 12 Au    0.32187   -0.18552    0.46033
 13 Pd    0.20605    0.05198    0.14159
 14 Au   -0.20211   -0.13069    0.66747
 15 Au   -0.23757    0.26977    0.66400
 16 Pd   -0.00667   -0.00119    0.10441
 17 Pd    0.00197    0.00387    0.11533
 18 Pd   -0.01038    0.00507    0.10600
 19 Pd   -0.01440    0.00908    0.11198
 20 Pd   -0.16807   -0.19574   -0.11617
 21 Pd    0.06487   -0.03935   -0.10728
 22 Pd    0.00665    0.08090   -0.12761
 23 Pd   -0.06186   -0.04235   -0.12866
 24 Au   -0.19573    0.10769   -0.48923
 25 Pd   -0.20792    0.22242   -0.37403
 26 Pd    0.24625   -0.09036   -0.43155
 27 Au   -0.13658   -0.55831   -0.31277
 28 Au    0.14071   -0.08063    0.84249
 29 Pd    0.06289   -0.20717    0.13837
 30 Au   -0.34882    0.06635    0.66925
 31 Au    0.01293    0.23888    0.66943
 32 Au   -0.00129   -0.14729   -0.81256
 33 Pd    0.09727    0.23286   -0.07746
 34 Pd    0.23095   -0.05119   -0.04828
 35 Pd    0.02179    0.01349    0.09365
 36 Pd    0.00477   -0.00237    0.06487
 37 Pd    0.18448   -0.01301    0.06300
 38 Pd    0.10646    0.17858    0.01482
 39 Au    0.54891    0.03264    0.00816
 40 Pd    0.29424    0.16013   -0.10259
 41 Pd    0.11152   -0.06575   -0.25201
 42 Pd    0.00311    0.02967   -0.12904
 43 Pd   -0.02447   -0.01733   -0.12930
 44 Pd   -0.15446   -0.01899   -0.05010
 45 Pd   -0.21348    0.12444   -0.09274
 46 Pd    0.06357   -0.10306   -0.10626
 47 Pd    0.13549   -0.00045   -0.10187
 48 Pd    0.01794   -0.01000    0.11439
 49 Pd   -0.07100   -0.15043    0.06600
 50 Pd    0.00132   -0.00210    0.11670
 51 Pd    0.08429   -0.15095    0.06709
 52 Pd    0.10623   -0.15917    0.04263
 53 Pd    0.01424    0.00026    0.06261
 54 Pd    0.06844   -0.51696    0.02800
 55 Pd   -0.00566   -0.02395    0.01525
 56 Pd    0.00397   -0.24469   -0.25796
 57 Pd    0.27674   -0.25458   -0.35029
 58 Pd   -0.11069   -0.08557   -0.28298
 59 Pd    0.02915    0.12219   -0.26494
 60 Pd   -0.06142    0.14174   -0.05198
 61 Pd   -0.07991    0.04364    0.09116
 62 Au    0.31741    0.15961    0.44442
 63 Au    0.01681   -0.36421    0.44523

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Pd     Pd     Au     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     3.702126    0.000935   10.010041    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.119132    2.458522   10.009382    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516688   -0.004925    9.994845    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949366    2.481184    9.993415    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376785    3.316829   12.305435    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.905306    0.835318   12.301011    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529172    3.295112   12.317355    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.100731    0.819136   12.317309    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.489826    1.667011   14.612503    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.928416    4.102166   14.596794    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.406733    1.683841   14.620692    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.815876    4.080330   14.592571    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.247046    4.896192   16.996530    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816698    2.462570   16.964657    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.357118    4.901675   17.017245    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.934808    2.484349   17.016898    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539133    4.914625   10.010441    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958762    7.372503   10.011533    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376292    4.915251   10.010600    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794654    7.373024   10.011198    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198051    8.171667   12.305216    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802581    5.729933   12.306105    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377995    8.199331   12.304072    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952379    5.729633   12.303967    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.357756    6.563761   14.584742    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.775302    9.032606   14.596262    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.239483    6.543956   14.590510    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.619965    8.954533   14.602388    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.391400   -0.008063   17.034747    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639912    7.351399   16.964335    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.504919    0.006635   17.017422    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.797387    7.396004   17.017441    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377200   -0.014729    9.918744    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805821    2.480658    9.992254    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.887837   -0.005119    9.995172    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285687    2.458721   10.009365    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702749    3.276259   12.323320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.301956    0.817823   12.323132    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225505    3.294355   12.318314    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.850984    0.822388   12.317648    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.244283    1.654261   14.623406    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644775    4.089045   14.608464    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702583    1.641216   14.620761    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118589    4.093887   14.620735    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.524355    4.912845   16.945488    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.099688    2.469816   16.941224    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708628    4.904438   16.939872    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.297056    2.457327   16.940311    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216653    4.913744   10.011439    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626523    7.357074   10.006600    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702404    4.914534   10.011670    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.129465    7.357021   10.006709    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550423    8.175323   12.321095    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122461    5.733894   12.323093    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059231    8.139544   12.319633    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633057    5.731473   12.318358    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052784    6.528523   14.607869    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.498826    8.984907   14.598636    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528732    6.544435   14.605367    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961480    9.022583   14.607171    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696130    0.014174   16.945299    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950574    7.376480   16.959614    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.896484    0.015961   16.994940    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.122717    7.335695   16.995021    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:58:34  -218.038745  -1.08
iter:   2 15:01:03  -263.696275  -0.89  -1.55
iter:   3 15:03:32  -191.036700  -1.57  -1.41
iter:   4 15:06:01  -186.906147  -2.11  -2.01
iter:   5 15:08:30  -186.257078  -2.80  -2.18
iter:   6 15:11:00  -185.907865  -2.82  -2.26
iter:   7 15:13:30  -185.538074  -3.43  -2.33
iter:   8 15:16:00  -185.406002  -3.26  -2.52
iter:   9 15:18:31  -185.373911c -3.63  -2.72
iter:  10 15:21:01  -185.365222c -4.24  -2.87
iter:  11 15:23:32  -185.355828c -4.59  -2.94
iter:  12 15:26:05  -185.374007c -4.48  -3.01
iter:  13 15:28:38  -185.352800c -4.43  -2.99
iter:  14 15:31:12  -185.352521c -4.88  -3.16
iter:  15 15:33:43  -185.350009c -5.25  -3.32
iter:  16 15:36:11  -185.348577c -5.12  -3.38
iter:  17 15:38:40  -185.347276c -5.37  -3.52
iter:  18 15:41:09  -185.348756c -5.43  -3.53
iter:  19 15:43:36  -185.346317c -5.84  -3.61
iter:  20 15:46:05  -185.346594c -6.03  -3.69
iter:  21 15:48:41  -185.346247c -6.12  -3.83
iter:  22 15:51:11  -185.346515c -6.04  -3.89
iter:  23 15:53:38  -185.346310c -6.59  -4.05c
iter:  24 15:56:03  -185.346771c -6.70  -4.09c
iter:  25 15:58:18  -185.346294c -7.05  -4.07c
iter:  26 16:00:26  -185.346620c -7.02  -4.13c
iter:  27 16:02:33  -185.346527c -7.07  -4.18c
iter:  28 16:04:40  -185.346720c -7.12  -4.25c
iter:  29 16:06:48  -185.346636c -7.31  -4.31c
iter:  30 16:09:03  -185.346906c -7.37  -4.40c
iter:  31 16:12:01  -185.346483c -7.23  -4.36c
iter:  32 16:14:57  -185.346752c -7.48c -4.38c

Converged after 32 iterations.

Dipole moment: (-32.765011, -2.228013, -0.049146) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -331.177744
Potential:      +58.334703
External:        +0.000000
XC:             +93.452260
Entropy (-ST):   -3.502739
Local:           -4.204600
--------------------------
Free energy:   -187.098121
Extrapolated:  -185.346752

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43741    1.45777
  0   476     -0.41050    1.34519
  0   477     -0.39806    1.28928
  0   478     -0.38542    1.23033

  1   475     -0.37120    1.16202
  1   476     -0.35700    1.09222
  1   477     -0.32535    0.93432
  1   478     -0.30204    0.81965


Fermi level: -0.33851

No gap

Forces in eV/Ang:
  0 Pd   -0.00450    0.01597    0.01970
  1 Pd   -0.01879    0.00944    0.08409
  2 Pd   -0.09003   -0.03303   -0.06579
  3 Pd   -0.00327    0.06526   -0.03765
  4 Pd   -0.00983    0.01113   -0.14676
  5 Au    0.15661   -0.02464   -0.10069
  6 Pd   -0.10743    0.11146   -0.09998
  7 Pd   -0.14306    0.02864   -0.10045
  8 Pd    0.01703   -0.02123    0.13642
  9 Pd   -0.04593    0.02414    0.04464
 10 Au   -0.15984   -0.17434    0.13705
 11 Pd    0.08095    0.20720    0.09178
 12 Au   -0.02208    0.01502    0.10623
 13 Pd    0.04013    0.01512    0.03421
 14 Au    0.06856    0.09823    0.11087
 15 Au   -0.08067   -0.09704    0.19069
 16 Pd   -0.02497    0.00927    0.03897
 17 Pd    0.01310   -0.00584    0.04527
 18 Pd    0.00092    0.05375   -0.01307
 19 Pd   -0.03598   -0.01964    0.01045
 20 Pd   -0.08398   -0.04645   -0.17170
 21 Pd    0.01268    0.02341   -0.10802
 22 Pd   -0.01730    0.01164   -0.17717
 23 Pd   -0.04256    0.03088   -0.17860
 24 Au    0.10396   -0.06217    0.18217
 25 Pd   -0.01195    0.01884    0.03187
 26 Pd   -0.14431   -0.18005    0.08852
 27 Au    0.07558    0.23247    0.19390
 28 Au   -0.02191   -0.00073    0.15151
 29 Pd    0.01292   -0.03121   -0.00175
 30 Au    0.06436    0.09910    0.15628
 31 Au   -0.04596   -0.10779    0.10754
 32 Au    0.01147    0.00123   -0.20403
 33 Pd    0.01360    0.03637   -0.00068
 34 Pd    0.08035   -0.03050   -0.02313
 35 Pd    0.01703    0.00497    0.08934
 36 Pd    0.01729    0.01376   -0.02803
 37 Pd    0.13559    0.02116   -0.04019
 38 Pd    0.09817    0.06532   -0.09603
 39 Au   -0.13575   -0.03646   -0.24121
 40 Pd    0.16553   -0.00092    0.08088
 41 Pd    0.05466   -0.00833   -0.02236
 42 Pd   -0.04627    0.05469   -0.04051
 43 Pd   -0.08022    0.03470   -0.05146
 44 Pd   -0.06378   -0.00309   -0.09703
 45 Pd   -0.10598    0.06091   -0.06231
 46 Pd    0.02623   -0.07123   -0.10742
 47 Pd    0.09508    0.02114   -0.07744
 48 Pd    0.02316    0.00634    0.04256
 49 Pd   -0.02611   -0.05476    0.02742
 50 Pd    0.00394   -0.01371    0.10700
 51 Pd    0.04880   -0.05030    0.03975
 52 Pd    0.09374   -0.08214   -0.09830
 53 Pd    0.01395   -0.08474   -0.04506
 54 Pd    0.02864    0.04641   -0.21169
 55 Pd    0.01928   -0.08763   -0.09905
 56 Pd    0.09339   -0.15916    0.06117
 57 Pd   -0.00417   -0.01766    0.16780
 58 Pd   -0.07505   -0.02095    0.00565
 59 Pd   -0.04498    0.06409   -0.00432
 60 Pd   -0.02769    0.05555   -0.09910
 61 Pd    0.00888   -0.00849   -0.09915
 62 Au    0.01157   -0.01832    0.14085
 63 Au    0.01083   -0.01639    0.13851

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Pd     Pd     Au     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     3.701629    0.002764   10.013656    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116857    2.459694   10.019692    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.503652   -0.009164    9.987114    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947614    2.491712    9.988434    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375665    3.324172   12.288203    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.913689    0.835194   12.287966    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.516209    3.309722   12.306883    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.082528    0.822160   12.306781    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.483980    1.669169   14.623664    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.918958    4.105714   14.595866    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.394360    1.672414   14.633172    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.827444    4.099859   14.595973    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.249638    4.894940   17.014782    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.824085    2.464961   16.970433    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.361263    4.910043   17.039153    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.922662    2.478233   17.047177    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.536396    4.915585   10.016151    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960174    7.371946   10.018074    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376230    4.921001   10.010841    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790636    7.371089   10.014013    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.186618    8.163771   12.285318    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804912    5.731802   12.293064    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376271    8.201796   12.283423    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946941    5.732245   12.283150    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.365735    6.558847   14.596487    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.770862    9.037996   14.593906    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.228018    6.523572   14.593253    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.625853    8.970529   14.618069    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.391240   -0.009373   17.063621    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642237    7.344938   16.966267    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.506376    0.018109   17.044151    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.792734    7.388281   17.039027    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.378391   -0.016851    9.884784    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808744    2.488058    9.990998    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.899850   -0.009120    9.991992    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287817    2.459451   10.020226    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704647    3.277674   12.321354    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.319087    0.819857   12.319854    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.237493    3.303980   12.308406    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.845052    0.819039   12.292316    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.266252    1.656613   14.630373    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652250    4.087161   14.602251    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697747    1.647442   14.614512    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109749    4.097284   14.613326    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.515261    4.912229   16.934481    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.085239    2.478147   16.933230    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.712369    4.895344   16.926910    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309163    2.459551   16.930580    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219371    4.914260   10.017680    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.622682    7.348994   10.010503    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702840    4.913055   10.024747    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135904    7.349404   10.011931    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.561941    8.164220   12.311373    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124150    5.724954   12.319295    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063301    8.136536   12.297720    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635005    5.721858   12.308138    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062700    6.507983   14.610380    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.502618    8.979150   14.610989    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.519118    6.540915   14.601637    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957179    9.031216   14.602664    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.692268    0.022204   16.934045    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950289    7.376252   16.950544    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.902559    0.016468   17.016601    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.124117    7.328396   17.016448    ( 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 16:19:14  -191.183204  -1.89
iter:   2 16:22:10  -206.729923  -1.64  -1.96
iter:   3 16:25:07  -186.751235  -2.14  -1.71
iter:   4 16:28:06  -185.584746  -2.83  -2.35
iter:   5 16:30:46  -185.488409  -3.50  -2.67
iter:   6 16:33:20  -185.452946c -3.74  -2.79
iter:   7 16:35:53  -185.437367c -4.39  -2.93
iter:   8 16:38:29  -185.423317c -4.15  -3.02
iter:   9 16:41:07  -185.431791c -4.82  -3.21
iter:  10 16:43:41  -185.420901c -5.04  -3.13
iter:  11 16:46:16  -185.420792c -5.39  -3.34
iter:  12 16:48:54  -185.419647c -5.27  -3.40
iter:  13 16:51:28  -185.419300c -5.26  -3.54
iter:  14 16:54:05  -185.419259c -5.98  -3.65
iter:  15 16:56:41  -185.420516c -6.05  -3.66
iter:  16 16:59:16  -185.418881c -6.05  -3.69
iter:  17 17:01:53  -185.418912c -5.99  -3.68
iter:  18 17:04:28  -185.418631c -6.28  -3.90
iter:  19 17:07:05  -185.418586c -6.51  -3.91
iter:  20 17:09:40  -185.418667c -6.40  -4.02c
iter:  21 17:12:15  -185.419778c -6.17  -4.11c
iter:  22 17:14:52  -185.418571c -6.70  -3.97
iter:  23 17:17:25  -185.418755c -7.06  -4.28c
iter:  24 17:19:59  -185.418716c -7.61c -4.47c

Converged after 24 iterations.

Dipole moment: (-34.619206, -2.349307, -0.058880) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -335.365488
Potential:      +61.808884
External:        +0.000000
XC:             +94.158595
Entropy (-ST):   -3.510004
Local:           -4.265705
--------------------------
Free energy:   -187.173718
Extrapolated:  -185.418716

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44102    1.45898
  0   476     -0.41402    1.34610
  0   477     -0.40013    1.28357
  0   478     -0.38667    1.22060

  1   475     -0.37352    1.15721
  1   476     -0.35603    1.07097
  1   477     -0.33017    0.94187
  1   478     -0.30597    0.82267


Fermi level: -0.34181

No gap

Forces in eV/Ang:
  0 Pd   -0.01046    0.01444   -0.09022
  1 Pd   -0.00284    0.00334    0.00515
  2 Pd   -0.01051    0.00538   -0.05288
  3 Pd   -0.00619   -0.00041   -0.04486
  4 Pd    0.00929   -0.05291    0.04970
  5 Au    0.02966   -0.02519   -0.04048
  6 Pd    0.00049   -0.06002    0.00946
  7 Pd    0.09501    0.02526    0.00457
  8 Pd    0.04360   -0.02529    0.02513
  9 Pd    0.04835   -0.02590    0.04887
 10 Au    0.01785   -0.00238    0.04313
 11 Pd   -0.03813   -0.04290    0.06672
 12 Au    0.00474   -0.00015    0.07392
 13 Pd   -0.01932    0.00657   -0.01534
 14 Au   -0.01464   -0.03418    0.05189
 15 Au    0.01918    0.02213    0.10021
 16 Pd   -0.02345    0.00602   -0.07308
 17 Pd    0.01443   -0.00531   -0.08214
 18 Pd    0.00998    0.04621   -0.09249
 19 Pd   -0.03459   -0.02849   -0.10197
 20 Pd    0.04605    0.04318    0.06143
 21 Pd   -0.04994    0.01752   -0.00268
 22 Pd   -0.01029   -0.06076    0.03674
 23 Pd    0.04995    0.02607    0.03358
 24 Au   -0.01206    0.00758    0.02667
 25 Pd    0.05525   -0.03959    0.04188
 26 Pd    0.01783    0.05202    0.06779
 27 Au   -0.00805   -0.00594    0.03413
 28 Au    0.01924   -0.00475    0.10570
 29 Pd   -0.01366    0.00377   -0.03549
 30 Au   -0.00912   -0.03042    0.08571
 31 Au    0.02104    0.02870    0.04816
 32 Au   -0.01282    0.00995   -0.14244
 33 Pd    0.00893    0.00480   -0.03771
 34 Pd    0.03637   -0.01200   -0.03531
 35 Pd    0.00754   -0.00474    0.01864
 36 Pd    0.00509    0.01031   -0.00418
 37 Pd   -0.07747    0.01771   -0.01326
 38 Pd   -0.01162   -0.06190    0.01636
 39 Au   -0.04452   -0.01090    0.00214
 40 Pd   -0.09462   -0.01298   -0.04001
 41 Pd   -0.01621    0.01640    0.00576
 42 Pd    0.03712    0.02888   -0.05073
 43 Pd   -0.00289   -0.04042   -0.05919
 44 Pd    0.01784   -0.02961   -0.05737
 45 Pd   -0.03360    0.01993   -0.01663
 46 Pd   -0.01888   -0.01620   -0.02084
 47 Pd    0.01574    0.02787   -0.00117
 48 Pd    0.00769    0.00344   -0.05439
 49 Pd   -0.00392   -0.01115   -0.03709
 50 Pd    0.00997   -0.01462    0.01313
 51 Pd    0.02541   -0.01481   -0.02052
 52 Pd    0.00011    0.02952    0.00915
 53 Pd   -0.02510    0.00299   -0.01008
 54 Pd   -0.01911    0.07077   -0.02501
 55 Pd    0.02993    0.02344    0.02434
 56 Pd   -0.04172    0.06452    0.00149
 57 Pd   -0.02705    0.03480    0.08591
 58 Pd    0.02365    0.01923   -0.00024
 59 Pd   -0.01994   -0.03493   -0.01681
 60 Pd    0.03684   -0.00477   -0.06540
 61 Pd   -0.00214   -0.00108   -0.08682
 62 Au   -0.04755   -0.02231    0.08604
 63 Au   -0.00599    0.04410    0.08599

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Pd     Pd     Au     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     3.700428    0.004670   10.005069    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116062    2.460302   10.022499    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.499604   -0.009542    9.979899    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946526    2.494090    9.982634    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376393    3.320500   12.289638    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.918193    0.832652   12.280835    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.513417    3.306701   12.305640    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.088427    0.825447   12.305016    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.486928    1.667194   14.628519    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.921775    4.103811   14.600509    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.393799    1.670057   14.640250    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.826070    4.099431   14.603377    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.250921    4.894522   17.026738    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.823791    2.466196   16.970165    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.360471    4.908161   17.049737    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.921903    2.479436   17.064597    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533356    4.916418   10.009805    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961985    7.371275   10.010968    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377252    4.927064   10.001301    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786151    7.367705   10.004035    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.188870    8.166459   12.287409    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800235    5.734004   12.289922    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374832    8.196028   12.282764    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950957    5.735497   12.282124    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.366035    6.558668   14.601426    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.775539    9.035169   14.597510    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227614    6.524593   14.600612    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.626169    8.972917   14.624758    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.393318   -0.010209   17.081445    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641351    7.343802   16.963069    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.505481    0.017426   17.059300    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.793950    7.389806   17.049154    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377304   -0.016370    9.862055    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810372    2.490309    9.986732    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.906383   -0.011266    9.987588    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289076    2.459121   10.024561    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705587    3.279053   12.320544    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.314779    0.822132   12.317814    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.238914    3.299693   12.308012    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.839530    0.817208   12.287138    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.261263    1.655874   14.627604    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652231    4.088425   14.601344    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700598    1.651811   14.607781    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.107542    4.093771   14.605463    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.515073    4.908988   16.926098    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.078487    2.482099   16.929718    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711240    4.891635   16.921888    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.313491    2.462938   16.928307    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220769    4.914722   10.013409    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.621401    7.345994   10.007506    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703976    4.911209   10.028996    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.139996    7.346120   10.010949    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.564488    8.164820   12.310285    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121897    5.723359   12.317476    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062221    8.142917   12.290448    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638545    5.722239   12.308512    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060458    6.510166   14.610885    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.500800    8.981374   14.622352    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.519458    6.542112   14.600610    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.954197    9.029495   14.599752    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.695250    0.023522   16.924769    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949946    7.376122   16.939598    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.899115    0.014361   17.030542    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.123801    7.331184   17.030334    ( 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 17:23:42  -185.737639  -2.87
iter:   2 17:26:09  -186.154926  -2.95  -2.56
iter:   3 17:28:36  -185.752175c -3.26  -2.40
iter:   4 17:30:54  -185.455653  -4.15  -2.59
iter:   5 17:33:02  -185.449254c -4.83  -3.23
iter:   6 17:35:09  -185.446441c -4.95  -3.33
iter:   7 17:37:17  -185.445089c -5.28  -3.46
iter:   8 17:39:27  -185.444473c -5.53  -3.60
iter:   9 17:41:36  -185.444236c -5.82  -3.69
iter:  10 17:43:47  -185.445597c -5.94  -3.79
iter:  11 17:45:57  -185.443883c -5.93  -3.78
iter:  12 17:49:02  -185.444198c -6.33  -3.79
iter:  13 17:52:06  -185.443983c -6.62  -4.06c
iter:  14 17:55:08  -185.443868c -6.89  -4.13c
iter:  15 17:58:13  -185.443774c -7.00  -4.20c
iter:  16 18:01:17  -185.443903c -7.01  -4.27c
iter:  17 18:04:22  -185.443613c -7.12  -4.37c
iter:  18 18:07:27  -185.443823c -7.08  -4.37c
iter:  19 18:10:04  -185.443731c -7.55c -4.53c

Converged after 19 iterations.

Dipole moment: (-33.629073, -2.207938, -0.060273) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -339.169196
Potential:      +64.958669
External:        +0.000000
XC:             +94.800471
Entropy (-ST):   -3.505927
Local:           -4.280712
--------------------------
Free energy:   -187.196694
Extrapolated:  -185.443731

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44427    1.46190
  0   476     -0.41726    1.34931
  0   477     -0.40289    1.28474
  0   478     -0.38902    1.21983

  1   475     -0.37478    1.15107
  1   476     -0.35733    1.06491
  1   477     -0.33283    0.94255
  1   478     -0.30794    0.82004


Fermi level: -0.34433

No gap

Forces in eV/Ang:
  0 Pd    0.00776   -0.00062   -0.04560
  1 Pd    0.00527   -0.00349   -0.03157
  2 Pd    0.00869   -0.00360   -0.03254
  3 Pd    0.00598   -0.00080   -0.02762
  4 Pd    0.00243   -0.02272    0.03529
  5 Au    0.01843   -0.01365   -0.01909
  6 Pd    0.07336   -0.03757    0.01711
  7 Pd    0.05656   -0.03806    0.01356
  8 Pd    0.06989   -0.03257    0.02523
  9 Pd    0.04207   -0.03184    0.01912
 10 Au   -0.00255   -0.00302    0.02630
 11 Pd   -0.02921   -0.03429    0.03035
 12 Au   -0.01203    0.00247    0.04413
 13 Pd   -0.00794   -0.00782   -0.00165
 14 Au   -0.00465   -0.01112    0.03177
 15 Au    0.01043   -0.00734    0.05731
 16 Pd    0.00669   -0.00350   -0.04815
 17 Pd    0.00167   -0.00128   -0.07331
 18 Pd   -0.00510   -0.00799   -0.05273
 19 Pd    0.00234    0.00740   -0.05947
 20 Pd    0.02824    0.01856    0.03834
 21 Pd    0.00479   -0.01123    0.02729
 22 Pd    0.02504    0.01215    0.02690
 23 Pd    0.01306   -0.03170    0.03043
 24 Au    0.01403   -0.00932    0.00850
 25 Pd    0.03215   -0.02248    0.01542
 26 Pd    0.01048    0.03956    0.02524
 27 Au    0.00455    0.00418    0.00844
 28 Au   -0.01675    0.01178    0.07696
 29 Pd    0.00129    0.01117   -0.00784
 30 Au    0.00950   -0.00438    0.05209
 31 Au    0.00442    0.00777    0.03070
 32 Au    0.00152    0.00204   -0.09059
 33 Pd   -0.00467   -0.00594   -0.02782
 34 Pd   -0.01349   -0.00255   -0.02698
 35 Pd   -0.00025   -0.00107   -0.01889
 36 Pd   -0.01707   -0.00431   -0.00524
 37 Pd   -0.03928   -0.02314   -0.00198
 38 Pd   -0.05605   -0.01346    0.03121
 39 Au   -0.03104   -0.02738    0.00471
 40 Pd   -0.07208   -0.03278   -0.00521
 41 Pd   -0.06009    0.01978    0.00901
 42 Pd    0.00453   -0.03165   -0.04540
 43 Pd    0.03551    0.00082   -0.03364
 44 Pd    0.00604    0.00084   -0.03932
 45 Pd    0.03085   -0.01547   -0.00472
 46 Pd   -0.00256    0.04118   -0.00425
 47 Pd   -0.04463   -0.02130   -0.00703
 48 Pd    0.00461   -0.00190   -0.03014
 49 Pd   -0.00101    0.01166   -0.02857
 50 Pd   -0.00034   -0.00377   -0.02681
 51 Pd    0.00218    0.01726   -0.02329
 52 Pd   -0.04549    0.03639    0.01889
 53 Pd    0.01308    0.04680    0.00983
 54 Pd   -0.00502    0.05607    0.01372
 55 Pd   -0.03076    0.04617    0.03652
 56 Pd   -0.00555    0.09028   -0.00453
 57 Pd   -0.02740    0.02266    0.03942
 58 Pd   -0.01592    0.00804   -0.00804
 59 Pd   -0.00644    0.01047   -0.00813
 60 Pd   -0.00108   -0.01019   -0.05197
 61 Pd   -0.00456    0.00244   -0.04442
 62 Au    0.00782    0.01635    0.03454
 63 Au   -0.00782   -0.00843    0.03964

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Pd     Pd     Au     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     3.700922    0.006097    9.991989    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116109    2.460270   10.020412    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.496550   -0.011069    9.968277    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946655    2.497018    9.973258    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377116    3.314980   12.294032    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.926186    0.828444   12.270843    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.522403    3.300382   12.306106    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.099374    0.821426   12.304511    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.500554    1.660310   14.638108    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.929688    4.097522   14.607052    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.390712    1.665731   14.651623    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.821782    4.096475   14.614429    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.249799    4.894638   17.044852    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.823240    2.465981   16.970524    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.359991    4.906466   17.065211    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.921452    2.477705   17.090372    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.532101    4.916507    9.998081    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.963688    7.370518    9.994472    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377026    4.930559    9.985795    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782990    7.366466    9.987480    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.193558    8.170338   12.292331    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798346    5.733816   12.290608    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377987    8.194722   12.283776    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955028    5.732536   12.283489    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.370157    6.556026   14.608478    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783670    9.030080   14.602499    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227099    6.528930   14.610653    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.628251    8.978302   14.633431    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.391597   -0.008838   17.110539    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641323    7.344137   16.959807    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.507097    0.018031   17.082095    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.794745    7.390692   17.064089    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377057   -0.015919    9.826518    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.811012    2.491747    9.978941    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.910051   -0.013723    9.979513    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290183    2.458826   10.025780    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703520    3.279432   12.318722    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307734    0.819913   12.315546    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.231901    3.295958   12.311583    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.829053    0.810647   12.280437    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.248730    1.649904   14.626111    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.642830    4.092459   14.601531    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702459    1.650118   14.594533    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110892    4.092191   14.593344    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.514653    4.906935   16.911991    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.077300    2.483226   16.925373    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710612    4.895021   16.915840    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.310369    2.461786   16.924090    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222917    4.914785   10.006270    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.619822    7.344885   10.001133    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704727    4.909105   10.029114    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.144028    7.345882   10.007028    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559981    8.169902   12.311253    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122979    5.729045   12.317333    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061244    8.156845   12.284497    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635798    5.729016   12.313464    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059640    6.524242   14.611055    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.495201    8.986069   14.638986    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.515419    6.543798   14.598166    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950396    9.031509   14.595920    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696430    0.023790   16.907826    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.948948    7.376390   16.923120    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.898955    0.015791   17.048843    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.122442    7.330650   17.049452    ( 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 18:13:48  -186.104085  -2.47
iter:   2 18:16:23  -186.748536  -2.71  -2.41
iter:   3 18:18:58  -185.982573  -2.98  -2.30
iter:   4 18:21:34  -185.496953  -3.77  -2.46
iter:   5 18:24:09  -185.479519  -4.40  -3.01
iter:   6 18:26:37  -185.471813c -4.57  -3.13
iter:   7 18:29:06  -185.471519c -4.77  -3.23
iter:   8 18:31:32  -185.467613c -5.02  -3.34
iter:   9 18:33:55  -185.467003c -5.49  -3.46
iter:  10 18:36:20  -185.469183c -5.38  -3.57
iter:  11 18:38:44  -185.466903c -5.60  -3.62
iter:  12 18:41:09  -185.466741c -6.14  -3.75
iter:  13 18:43:33  -185.466738c -6.19  -3.88
iter:  14 18:46:03  -185.465850c -5.96  -4.00c
iter:  15 18:48:31  -185.466169c -6.51  -4.06c
iter:  16 18:50:58  -185.466159c -6.91  -4.28c
iter:  17 18:53:30  -185.465994c -7.15  -4.33c
iter:  18 18:55:58  -185.466043c -7.01  -4.40c
iter:  19 18:58:24  -185.466071c -7.32  -4.54c
iter:  20 19:00:51  -185.465992c -7.46c -4.64c

Converged after 20 iterations.

Dipole moment: (-32.074546, -2.490964, -0.062056) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -344.446487
Potential:      +69.231920
External:        +0.000000
XC:             +95.786406
Entropy (-ST):   -3.497055
Local:           -4.289304
--------------------------
Free energy:   -187.214519
Extrapolated:  -185.465992

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44788    1.46111
  0   476     -0.42265    1.35622
  0   477     -0.40749    1.28833
  0   478     -0.39317    1.22145

  1   475     -0.37755    1.14599
  1   476     -0.36018    1.06013
  1   477     -0.33637    0.94123
  1   478     -0.30983    0.81076


Fermi level: -0.34814

No gap

Forces in eV/Ang:
  0 Pd    0.00987   -0.01465    0.02227
  1 Pd    0.01418   -0.00699   -0.01312
  2 Pd    0.02644   -0.00257   -0.00256
  3 Pd    0.01103   -0.01109   -0.00478
  4 Pd    0.01430    0.00688   -0.01303
  5 Au   -0.01051    0.00422   -0.01206
  6 Pd    0.03413   -0.00659   -0.00652
  7 Pd   -0.00376   -0.02276   -0.00551
  8 Pd    0.00851   -0.00949    0.00641
  9 Pd    0.01421   -0.00060    0.01150
 10 Au    0.00168   -0.00530    0.00096
 11 Pd   -0.00880   -0.00971    0.00867
 12 Au   -0.00731    0.00362    0.00930
 13 Pd   -0.01011   -0.01044    0.04055
 14 Au   -0.00709   -0.00109    0.01318
 15 Au    0.01275    0.00746    0.02391
 16 Pd    0.02103   -0.00376    0.01622
 17 Pd    0.00003    0.00030    0.00897
 18 Pd   -0.00528   -0.03065    0.02155
 19 Pd    0.02115    0.01905    0.02284
 20 Pd   -0.00109   -0.01896   -0.02106
 21 Pd    0.02279   -0.01071    0.00288
 22 Pd    0.00642    0.01901   -0.02278
 23 Pd   -0.01116   -0.00747   -0.01431
 24 Au   -0.00558   -0.00212   -0.02365
 25 Pd    0.00164   -0.00173    0.01033
 26 Pd    0.00122    0.01204    0.00715
 27 Au    0.00157    0.00597   -0.00586
 28 Au   -0.00346    0.00103    0.05211
 29 Pd   -0.00142    0.01603    0.04059
 30 Au   -0.00603   -0.01215    0.01954
 31 Au   -0.00198    0.00331    0.01132
 32 Au    0.00298    0.00090   -0.02151
 33 Pd   -0.00964   -0.01188    0.00179
 34 Pd   -0.03395    0.00910   -0.00687
 35 Pd   -0.01044   -0.00273   -0.01478
 36 Pd   -0.01004    0.00002   -0.00896
 37 Pd    0.00708   -0.01931   -0.03010
 38 Pd   -0.04025    0.00770    0.00241
 39 Au    0.01058    0.00676    0.00064
 40 Pd   -0.00708   -0.01966    0.00927
 41 Pd   -0.01171    0.00060    0.01747
 42 Pd   -0.00523   -0.00729   -0.00757
 43 Pd   -0.00183    0.00230    0.00086
 44 Pd    0.00481    0.00671   -0.00761
 45 Pd    0.02822   -0.02054   -0.02871
 46 Pd   -0.00631    0.02139   -0.02659
 47 Pd   -0.03103   -0.01200   -0.03697
 48 Pd   -0.00711   -0.00299    0.02417
 49 Pd    0.00416    0.02085    0.00061
 50 Pd   -0.00311    0.01522   -0.00607
 51 Pd   -0.01673    0.02366   -0.00999
 52 Pd   -0.00969   -0.00189   -0.00500
 53 Pd    0.00616    0.02086   -0.02315
 54 Pd   -0.00354   -0.01011    0.01551
 55 Pd   -0.02002    0.02307    0.00045
 56 Pd    0.01313    0.01958   -0.00854
 57 Pd   -0.00173    0.00892    0.01210
 58 Pd    0.00462    0.00728   -0.00750
 59 Pd    0.00508   -0.00055   -0.00406
 60 Pd   -0.00336   -0.00583   -0.01526
 61 Pd   -0.01173    0.00531    0.00658
 62 Au    0.00656    0.00224   -0.01003
 63 Au    0.00535    0.00233   -0.00592

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Au     Pd               
                 Pd     Pd     Au     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     3.701874    0.004918    9.991705    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.117576    2.459585   10.019236    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.498527   -0.011580    9.965557    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947733    2.496463    9.970767    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.378934    3.314531   12.293210    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.926671    0.828037   12.267222    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526629    3.298493   12.305163    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.101046    0.819049   12.303495    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.503425    1.658178   14.640691    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.932589    4.096503   14.609869    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.390429    1.664196   14.654150    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.820124    4.095082   14.617873    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.249052    4.895007   17.049782    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.821977    2.464995   16.975102    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.359038    4.905881   17.070060    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.922719    2.478544   17.098681    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533814    4.916241    9.997648    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964183    7.370357    9.992617    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376589    4.928520    9.985015    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784272    7.367895    9.986671    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.194287    8.169052   12.290761    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799909    5.732986   12.290423    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378759    8.195716   12.281139    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954869    5.731994   12.281781    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.370026    6.555470   14.607463    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.785498    9.028868   14.604843    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227051    6.530858   14.613820    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.628722    8.980048   14.634887    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.391387   -0.008728   17.122410    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640999    7.345797   16.963506    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.506464    0.016611   17.089203    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.794801    7.391372   17.068592    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377180   -0.015673    9.816596    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810265    2.490929    9.977633    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.907723   -0.013316    9.977162    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289334    2.458429   10.025011    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702353    3.279720   12.317371    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.307101    0.817922   12.311532    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.226925    3.295703   12.312106    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.828157    0.810435   12.278868    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.245834    1.646946   14.626555    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640588    4.093149   14.603387    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702542    1.649918   14.591189    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110597    4.091682   14.590860    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.515123    4.906920   16.908241    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.079172    2.481716   16.921063    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.709634    4.897104   16.911323    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.307331    2.460924   16.919073    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.222574    4.914538   10.007553    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.619912    7.346606   10.000048    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704651    4.910294   10.029213    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143259    7.347957   10.005344    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.558913    8.170282   12.310556    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123383    5.731655   12.314352    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060556    8.158256   12.284319    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633898    5.732337   12.314035    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060674    6.528202   14.610235    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.494108    8.987954   14.644082    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.515602    6.545004   14.596926    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950055    9.031341   14.594594    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696695    0.023392   16.902773    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947470    7.376989   16.920275    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.899040    0.015787   17.051965    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.122862    7.331392   17.053109    ( 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 19:04:06  -185.608653  -3.45
iter:   2 19:06:11  -186.518136  -3.16  -2.75
iter:   3 19:08:16  -185.515877  -3.47  -2.30
iter:   4 19:10:20  -185.473920  -4.63  -3.06
iter:   5 19:12:25  -185.472126c -5.22  -3.49
iter:   6 19:14:31  -185.469919c -5.58  -3.58
iter:   7 19:16:36  -185.469453c -5.82  -3.75
iter:   8 19:19:02  -185.469412c -6.24  -3.90
iter:   9 19:22:01  -185.468970c -6.39  -3.98
iter:  10 19:25:01  -185.469550c -6.57  -3.99
iter:  11 19:28:02  -185.469351c -6.50  -4.07c
iter:  12 19:31:01  -185.469148c -6.88  -4.24c
iter:  13 19:34:00  -185.469332c -7.14  -4.32c
iter:  14 19:37:01  -185.469291c -7.45c -4.42c

Converged after 14 iterations.

Dipole moment: (-31.997239, -2.394659, -0.063584) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -346.830639
Potential:      +71.281776
External:        +0.000000
XC:             +96.116513
Entropy (-ST):   -3.495972
Local:           -4.288956
--------------------------
Free energy:   -187.217277
Extrapolated:  -185.469291

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44938    1.46056
  0   476     -0.42459    1.35753
  0   477     -0.40910    1.28818
  0   478     -0.39507    1.22268

  1   475     -0.37897    1.14490
  1   476     -0.36171    1.05960
  1   477     -0.33801    0.94120
  1   478     -0.31117    0.80931


Fermi level: -0.34978

No gap

Forces in eV/Ang:
  0 Pd    0.00326   -0.00070    0.01869
  1 Pd   -0.00395    0.00509    0.00051
  2 Pd    0.01734    0.00489    0.00419
  3 Pd    0.00154   -0.01069    0.00034
  4 Pd   -0.00334    0.00767    0.00526
  5 Au   -0.00351    0.00026    0.00710
  6 Pd   -0.01166    0.01044    0.01208
  7 Pd   -0.01846    0.00654    0.00798
  8 Pd   -0.00393    0.00570   -0.00462
  9 Pd   -0.00932   -0.00313   -0.00657
 10 Au   -0.00966   -0.00507    0.00779
 11 Pd    0.00680    0.00640    0.00604
 12 Au   -0.00170    0.00196   -0.00776
 13 Pd   -0.00021   -0.00634    0.01747
 14 Au   -0.00120    0.02218   -0.00327
 15 Au   -0.01133   -0.00961   -0.00660
 16 Pd    0.00213   -0.00252    0.02014
 17 Pd   -0.00052   -0.00171    0.02001
 18 Pd    0.00225   -0.00742    0.02429
 19 Pd    0.00894   -0.00037    0.02383
 20 Pd   -0.00664   -0.00647    0.00007
 21 Pd    0.00766    0.00041    0.01566
 22 Pd   -0.00180    0.00552    0.00116
 23 Pd   -0.01246   -0.00060    0.00057
 24 Au    0.00459   -0.00003   -0.01779
 25 Pd   -0.00461    0.00358   -0.00847
 26 Pd   -0.00124   -0.00584    0.00428
 27 Au    0.00027    0.00766    0.00733
 28 Au   -0.01042    0.00071    0.01013
 29 Pd    0.00811    0.00489    0.01591
 30 Au    0.00171    0.01365   -0.00434
 31 Au   -0.02074   -0.01148   -0.00483
 32 Au    0.00530   -0.00297    0.01228
 33 Pd    0.00105   -0.01005    0.00022
 34 Pd   -0.02164    0.00549    0.00156
 35 Pd    0.00437    0.00944   -0.00848
 36 Pd   -0.00519    0.00390   -0.00268
 37 Pd    0.01407    0.00659   -0.00301
 38 Pd    0.01825    0.00763    0.01135
 39 Au    0.00816   -0.00499    0.00507
 40 Pd    0.02037   -0.00212   -0.00519
 41 Pd    0.00196   -0.00046   -0.01607
 42 Pd   -0.00863    0.00171   -0.01549
 43 Pd   -0.00177    0.00769   -0.01333
 44 Pd   -0.01452    0.00304    0.01081
 45 Pd    0.00893   -0.00568   -0.01049
 46 Pd    0.00517   -0.00190   -0.00966
 47 Pd    0.00491   -0.00190   -0.01347
 48 Pd    0.00356   -0.00378    0.01890
 49 Pd    0.01229    0.00732    0.00196
 50 Pd   -0.00373   -0.00072   -0.00105
 51 Pd   -0.01460    0.01316   -0.00211
 52 Pd   -0.00307   -0.00352   -0.00291
 53 Pd   -0.00024   -0.01556   -0.00256
 54 Pd    0.00556   -0.00870    0.00912
 55 Pd    0.00384   -0.01895    0.00585
 56 Pd    0.01077   -0.01368   -0.00334
 57 Pd    0.00117   -0.00035   -0.00448
 58 Pd   -0.00430   -0.00708   -0.01179
 59 Pd    0.00853    0.00410   -0.01257
 60 Pd   -0.00972    0.00769    0.01415
 61 Pd    0.00358   -0.00064    0.02250
 62 Au    0.01288    0.00058   -0.01577
 63 Au    0.00116   -0.00953   -0.01899

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    52.098    52.098   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    277.306   277.306   1.2% |
Hamiltonian:                                32.853     0.141   0.0% |
 Atomic:                                     6.278     4.453   0.0% |
  XC Correction:                             1.825     1.825   0.0% |
 Calculate atomic Hamiltonians:             20.395    20.395   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.082     0.082   0.0% |
 XC 3D grid:                                 5.942     5.942   0.0% |
LCAO initialization:                       275.488     0.387   0.0% |
 LCAO eigensolver:                          10.431     0.004   0.0% |
  Calculate projections:                     0.203     0.203   0.0% |
  DenseAtomicCorrection:                     0.115     0.115   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           1.776     1.776   0.0% |
  Potential matrix:                          8.213     8.213   0.0% |
  Sum over cells:                            0.095     0.095   0.0% |
 LCAO to grid:                             261.934   261.934   1.2% |
 Set positions (LCAO WFS):                   2.736     0.574   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.743     1.743   0.0% |
  ST tci:                                    0.341     0.341   0.0% |
  mktci:                                     0.075     0.075   0.0% |
PWDescriptor:                                1.206     1.206   0.0% |
Redistribute:                                0.106     0.106   0.0% |
SCF-cycle:                               22037.669  1055.279   4.6% |-|
 Davidson:                               18815.549  3884.084  17.1% |------|
  Apply H:                                1497.809  1462.097   6.4% |--|
   HMM T:                                   35.712    35.712   0.2% |
  Subspace diag:                          3061.190     0.050   0.0% |
   calc_h_matrix:                         2153.641   620.783   2.7% ||
    Apply H:                              1532.858  1494.975   6.6% |--|
     HMM T:                                 37.883    37.883   0.2% |
   diagonalize:                             51.812    51.812   0.2% |
   rotate_psi:                             855.687   855.687   3.8% |-|
  calc. matrices:                         6788.171  3774.292  16.6% |------|
   Apply H:                               3013.879  2941.036  12.9% |----|
    HMM T:                                  72.843    72.843   0.3% |
  diagonalize:                            1942.635  1942.635   8.5% |--|
  rotate_psi:                             1641.660  1641.660   7.2% |--|
 Density:                                 1385.829     0.010   0.0% |
  Atomic density matrices:                   6.242     6.242   0.0% |
  Mix:                                     531.144   531.144   2.3% ||
  Multipole moments:                         0.157     0.157   0.0% |
  Pseudo density:                          848.276   848.266   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              706.672     3.156   0.0% |
  Atomic:                                  133.272    92.427   0.4% |
   XC Correction:                           40.845    40.845   0.2% |
  Calculate atomic Hamiltonians:           434.085   434.085   1.9% ||
  Communicate:                               0.284     0.284   0.0% |
  Poisson:                                   1.679     1.679   0.0% |
  XC 3D grid:                              134.196   134.196   0.6% |
 Orthonormalize:                            74.340     0.004   0.0% |
  calc_s_matrix:                            13.599    13.599   0.1% |
  inverse-cholesky:                          1.093     1.093   0.0% |
  projections:                              40.997    40.997   0.2% |
  rotate_psi_s:                             18.647    18.647   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      90.891    90.891   0.4% |
-------------------------------------------------------------------
Total:                                             22767.618 100.0%

Memory usage: 2.10 GiB
Date: Mon Mar 27 19:37:52 2023
