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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 18:43:26 2023
Arch:   x86_64
Pid:    97116
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: -13335619.218556

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: 252.18 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 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: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Pd     Pd     Pd               
                 Au     Pd    PPd    PAu    Au     Pd       
                                                            
            Pd     Au    PPd    PPd    Pd     Pd            
       Pd     Pd    APd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Pd           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Pd    APd    PPd    APd    Pd               
           Pd    APd    PPd    APd    Pd                    
                                                            
            Au     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 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 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 Au    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 Pd     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 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 Au     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 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     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 Au     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 Au     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 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 Pd     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 18:51:21  -242.723056
iter:   2 18:53:56  -224.995866  -1.29  -1.20
iter:   3 18:56:28  -211.293943  -1.45  -1.27
iter:   4 18:59:02  -204.557135  -0.66  -1.34
iter:   5 19:01:38  -200.032215  -1.43  -1.63
iter:   6 19:04:05  -191.054870  -2.04  -1.72
iter:   7 19:06:22  -188.324200  -2.25  -1.85
iter:   8 19:08:47  -187.585708  -2.29  -1.95
iter:   9 19:11:26  -187.160513  -2.61  -2.04
iter:  10 19:13:44  -187.187691c -2.79  -2.11
iter:  11 19:16:06  -188.628572  -2.92  -2.18
iter:  12 19:18:39  -186.757736  -2.88  -2.09
iter:  13 19:21:05  -186.608826  -3.05  -2.35
iter:  14 19:23:23  -186.533270c -3.31  -2.53
iter:  15 19:25:56  -186.505797c -4.11  -2.69
iter:  16 19:28:11  -186.500846c -4.27  -2.74
iter:  17 19:30:21  -186.558918c -4.14  -2.82
iter:  18 19:32:37  -186.486873c -4.22  -2.72
iter:  19 19:34:51  -186.475157c -4.55  -2.97
iter:  20 19:37:18  -186.468757c -4.63  -3.08
iter:  21 19:39:48  -186.466821c -4.84  -3.22
iter:  22 19:42:16  -186.464854c -4.85  -3.32
iter:  23 19:44:46  -186.465341c -5.29  -3.37
iter:  24 19:47:14  -186.463228c -5.82  -3.39
iter:  25 19:49:39  -186.462912c -6.23  -3.47
iter:  26 19:52:06  -186.462770c -5.71  -3.51
iter:  27 19:54:34  -186.463099c -5.68  -3.62
iter:  28 19:57:02  -186.462653c -6.39  -3.74
iter:  29 19:59:30  -186.463384c -6.29  -3.80
iter:  30 20:02:01  -186.462721c -6.29  -3.71
iter:  31 20:04:29  -186.462522c -6.31  -3.88
iter:  32 20:06:57  -186.462425c -6.59  -4.08c
iter:  33 20:09:24  -186.462396c -7.04  -4.22c
iter:  34 20:11:51  -186.462281c -6.87  -4.31c
iter:  35 20:14:18  -186.462375c -7.10  -4.42c
iter:  36 20:16:45  -186.462270c -7.38  -4.34c
iter:  37 20:19:15  -186.462257c -7.97c -4.53c

Converged after 37 iterations.

Dipole moment: (-36.022297, 1.093002, 0.007147) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -323.481379
Potential:      +43.864569
External:        +0.000000
XC:             +99.617786
Entropy (-ST):   -3.664943
Local:           -4.630762
--------------------------
Free energy:   -188.294728
Extrapolated:  -186.462257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45224    1.40836
  0   481     -0.43475    1.33301
  0   482     -0.42205    1.27538
  0   483     -0.39972    1.16940

  1   480     -0.38059    1.07527
  1   481     -0.37200    1.03242
  1   482     -0.36204    0.98262
  1   483     -0.34830    0.91417


Fermi level: -0.36551

No gap

Forces in eV/Ang:
  0 Pd   -0.00406   -0.00117    0.09353
  1 Pd    0.22961   -0.12304    0.11169
  2 Pd    0.08620    0.10002    0.11261
  3 Pd   -0.05600   -0.09791    0.10227
  4 Pd   -0.01004   -0.14534    0.20595
  5 Pd    0.00445    0.10463   -0.10544
  6 Pd    0.11626   -0.06514   -0.07605
  7 Pd    0.08903   -0.04667   -0.08647
  8 Pd    0.28370   -0.08256   -0.22457
  9 Pd    0.20396    0.02731   -0.10726
 10 Pd    0.09262    0.15132   -0.06188
 11 Pd   -0.10916   -0.06511   -0.18442
 12 Au   -0.18734   -0.00290    0.44472
 13 Pd   -0.07556   -0.13219   -0.11082
 14 Pd   -0.14326   -0.00988   -0.12745
 15 Pd    0.16108    0.02234   -0.06432
 16 Pd    0.08199   -0.11967    0.05652
 17 Pd   -0.07449    0.11179    0.04727
 18 Au   -0.10829   -0.17210   -0.42342
 19 Au    0.10178    0.17140   -0.42568
 20 Pd    0.03280    0.02802    0.06265
 21 Pd    0.11488   -0.07121    0.39575
 22 Pd   -0.10930    0.07285    0.25408
 23 Pd   -0.09491    0.03669    0.25458
 24 Pd   -0.04035    0.02713   -0.09568
 25 Pd   -0.10045   -0.17954   -0.08799
 26 Pd   -0.11402   -0.01181   -0.21977
 27 Au   -0.03408    0.00839    0.00225
 28 Pd    0.00706    0.17403    0.03435
 29 Pd   -0.12913    0.14272    0.08009
 30 Pd    0.00551   -0.07602    0.04326
 31 Pd   -0.09901    0.11539   -0.11580
 32 Pd   -0.06539    0.13080    0.11860
 33 Pd   -0.07296   -0.13149    0.09151
 34 Pd   -0.02249   -0.00407    0.07147
 35 Au   -0.10086   -0.17756   -0.42560
 36 Pd    0.03446   -0.02537    0.07155
 37 Pd   -0.09204   -0.17843    0.07464
 38 Pd   -0.13557    0.03368    0.24128
 39 Pd   -0.00277    0.02835    0.07234
 40 Pd   -0.18808   -0.03598   -0.10483
 41 Pd   -0.31813    0.04819   -0.41676
 42 Au   -0.27839   -0.33978   -0.23815
 43 Au    0.28324    0.26900   -0.46053
 44 Pd    0.34097    0.03855    0.10915
 45 Au    0.23688   -0.25371    0.81909
 46 Au   -0.12045    0.09888    0.69628
 47 Pd   -0.23229   -0.19523    0.10087
 48 Pd   -0.00281   -0.00279    0.03773
 49 Pd   -0.07477    0.13151    0.05224
 50 Au    0.00440    0.00755   -0.44518
 51 Au    0.10443    0.17406   -0.42013
 52 Pd    0.11714    0.07933    0.22755
 53 Pd    0.12619    0.03118    0.21658
 54 Pd   -0.03532    0.06674    0.07514
 55 Pd   -0.12187    0.05940    0.24998
 56 Pd   -0.11936    0.07801   -0.39922
 57 Pd    0.18029    0.14228   -0.21981
 58 Pd    0.24355    0.10177   -0.20924
 59 Pd   -0.05786   -0.13652   -0.03815
 60 Pd   -0.07870   -0.21581    0.03374
 61 Pd    0.13948    0.00405   -0.11642
 62 Pd    0.05208    0.10464   -0.08208
 63 Au    0.12329    0.17783    0.46131

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701865   -0.000117   10.009353    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.143997    2.445068   10.011169    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548421    0.010002   10.011261    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952965    2.447581   10.010227    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376325    3.261962   12.337427    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959010    0.829587   12.306289    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551427    3.269982   12.309228    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129939    0.814457   12.308186    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.568171    1.629992   14.611208    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.978961    4.098351   14.622939    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386592    1.653380   14.627477    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.785177    4.089109   14.615223    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.196125    4.914454   16.994970    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788538    2.444153   16.939416    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.363003    4.913756   16.937753    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.974673    2.459606   16.944066    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547999    4.902777   10.005652    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951116    7.383295   10.004727    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.366500    4.897534    9.957658    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.806272    7.389256    9.957432    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.218138    8.194042   12.323098    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.807582    5.726747   12.356408    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366400    8.198525   12.342240    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949074    5.737537   12.342290    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373294    6.555705   14.624097    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.786049    8.992410   14.624866    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203456    6.551811   14.611688    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.630215    9.011204   14.633890    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378035    0.017403   16.953933    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620709    7.386388   16.958507    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540351   -0.007602   16.954824    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.786192    7.383656   16.938918    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370790    0.013080   10.011860    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788797    2.444223   10.009151    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862494   -0.000407   10.007147    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.273422    2.439616    9.957440    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705717    3.273959   12.323987    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274304    0.801281   12.324296    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201301    3.279864   12.340961    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795817    0.821959   12.324066    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.196051    1.634650   14.623182    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.601810    4.100439   14.591989    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.674433    1.604270   14.609850    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.149361    4.122520   14.587612    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.573898    4.918599   16.961413    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.144724    2.432001   17.032407    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.690227    4.924632   17.020125    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.260278    2.437849   16.960585    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214577    4.914465   10.003773    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626146    7.385267   10.005224    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.702712    4.915499    9.955482    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131479    7.389522    9.957987    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.551515    8.199173   12.339587    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133655    5.736986   12.338490    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048855    8.197914   12.324347    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621435    5.739808   12.341831    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040452    6.560793   14.593743    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.489180    9.024593   14.611684    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.564155    6.563169   14.612741    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952779    8.996712   14.629850    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.694402   -0.021581   16.953872    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.972513    7.372521   16.938856    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869951    0.010464   16.942290    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.133365    7.389900   16.996628    ( 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 20:23:21  -195.451427  -1.48
iter:   2 20:25:42  -191.432735  -1.72  -1.87
iter:   3 20:28:06  -194.251667  -2.12  -2.02
iter:   4 20:30:12  -187.485727  -2.56  -1.91
iter:   5 20:32:31  -186.980142  -3.12  -2.37
iter:   6 20:34:53  -186.857351  -3.32  -2.58
iter:   7 20:37:13  -186.803558c -3.66  -2.70
iter:   8 20:39:38  -186.780247c -3.74  -2.81
iter:   9 20:41:57  -186.772281c -4.17  -2.95
iter:  10 20:44:18  -186.769948c -4.71  -3.06
iter:  11 20:46:41  -186.776281c -4.70  -3.10
iter:  12 20:49:00  -186.765969c -4.88  -3.08
iter:  13 20:51:15  -186.762445c -4.99  -3.21
iter:  14 20:53:37  -186.763082c -5.30  -3.35
iter:  15 20:56:05  -186.762396c -5.45  -3.43
iter:  16 20:58:32  -186.762735c -5.60  -3.51
iter:  17 21:00:58  -186.763441c -5.66  -3.55
iter:  18 21:03:25  -186.761671c -5.78  -3.52
iter:  19 21:05:54  -186.761184c -5.97  -3.65
iter:  20 21:08:19  -186.761227c -6.02  -3.77
iter:  21 21:10:45  -186.760873c -6.16  -3.84
iter:  22 21:13:11  -186.760934c -6.21  -3.89
iter:  23 21:15:33  -186.761058c -6.52  -3.95
iter:  24 21:17:57  -186.760842c -6.73  -3.94
iter:  25 21:20:23  -186.760835c -6.88  -4.03c
iter:  26 21:22:44  -186.760925c -6.83  -4.10c
iter:  27 21:25:05  -186.760820c -7.04  -4.16c
iter:  28 21:27:32  -186.760899c -7.19  -4.21c
iter:  29 21:29:58  -186.760974c -7.28  -4.25c
iter:  30 21:32:25  -186.760907c -7.39  -4.20c
iter:  31 21:34:50  -186.760939c -7.60c -4.31c

Converged after 31 iterations.

Dipole moment: (-35.109512, -0.560632, 0.004565) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -336.642605
Potential:      +54.830587
External:        +0.000000
XC:            +101.487856
Entropy (-ST):   -3.665946
Local:           -4.603803
--------------------------
Free energy:   -188.593912
Extrapolated:  -186.760939

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45722    1.40819
  0   481     -0.43746    1.32266
  0   482     -0.42638    1.27221
  0   483     -0.40505    1.17086

  1   480     -0.38631    1.07869
  1   481     -0.37381    1.01635
  1   482     -0.36915    0.99307
  1   483     -0.35513    0.92312


Fermi level: -0.37053

No gap

Forces in eV/Ang:
  0 Pd    0.00183   -0.00919    0.09150
  1 Pd    0.03775   -0.03290    0.07210
  2 Pd    0.04746    0.02646    0.04817
  3 Pd    0.01617   -0.03114    0.03422
  4 Pd   -0.01643    0.01083   -0.05836
  5 Pd    0.05046   -0.00273   -0.00754
  6 Pd    0.09691   -0.03447   -0.07412
  7 Pd    0.03009   -0.03709   -0.00544
  8 Pd   -0.04354    0.04030    0.01234
  9 Pd    0.07650    0.00388   -0.02670
 10 Pd    0.02009   -0.02013   -0.02500
 11 Pd   -0.02892    0.01331    0.11664
 12 Au   -0.09526   -0.00694    0.14914
 13 Pd   -0.03163   -0.01693   -0.08503
 14 Pd   -0.00332    0.00044   -0.11197
 15 Pd    0.06553    0.00687   -0.07617
 16 Pd   -0.00122   -0.00645    0.08235
 17 Pd    0.02452    0.01742    0.11397
 18 Au    0.00941    0.00437   -0.07782
 19 Au   -0.04221   -0.00589   -0.10865
 20 Pd   -0.04556    0.02251   -0.05583
 21 Pd   -0.09945    0.01900   -0.09855
 22 Pd    0.04502   -0.05083   -0.02354
 23 Pd    0.09030   -0.03138   -0.06292
 24 Pd    0.01358   -0.02064   -0.00107
 25 Pd   -0.01181   -0.03183   -0.02189
 26 Pd   -0.06515   -0.02402    0.11738
 27 Au    0.04625    0.03678    0.05234
 28 Pd    0.01645    0.06341   -0.05566
 29 Pd   -0.03916    0.02909   -0.03038
 30 Pd   -0.00896   -0.02883   -0.02321
 31 Pd   -0.03030    0.01192   -0.10134
 32 Pd   -0.01660    0.04232    0.09170
 33 Pd   -0.03764   -0.04577    0.11598
 34 Pd   -0.03048   -0.00645    0.07129
 35 Au   -0.01268   -0.03017   -0.13455
 36 Pd   -0.05663   -0.02258   -0.18545
 37 Pd   -0.08686    0.00490   -0.10200
 38 Pd   -0.01028   -0.08049   -0.09870
 39 Pd   -0.01859   -0.00199   -0.01390
 40 Pd   -0.08249   -0.00863   -0.02721
 41 Pd   -0.02450    0.00396    0.10837
 42 Au    0.09776    0.08210    0.17657
 43 Au   -0.04015   -0.12868    0.34681
 44 Pd    0.03659   -0.00151   -0.04303
 45 Au    0.00015   -0.00054    0.16245
 46 Au    0.03685   -0.05594    0.13451
 47 Pd   -0.01505   -0.02531   -0.06020
 48 Pd   -0.03506   -0.00186    0.12343
 49 Pd    0.02482    0.04972    0.08191
 50 Au    0.01887    0.01377   -0.12723
 51 Au    0.00661    0.03009   -0.13053
 52 Pd   -0.04466    0.00942   -0.04506
 53 Pd   -0.00652    0.14418   -0.26553
 54 Pd    0.05769    0.04481   -0.09941
 55 Pd    0.03732    0.00548   -0.12803
 56 Pd    0.01985    0.02476    0.11240
 57 Pd    0.00280    0.00453    0.02355
 58 Pd    0.02877    0.09948    0.12582
 59 Pd   -0.04665   -0.06678    0.07954
 60 Pd   -0.03291   -0.05851   -0.01481
 61 Pd    0.05076   -0.00298   -0.08234
 62 Pd    0.02042    0.02465   -0.08304
 63 Au    0.02352    0.04051    0.09430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701991   -0.001087   10.020300    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.151529    2.439720   10.020395    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.554693    0.014320   10.018025    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953754    2.442812   10.015384    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374466    3.260789   12.334639    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964303    0.830957   12.303843    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.563292    3.265386   12.300355    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134459    0.809881   12.306257    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.568145    1.632859   14.608940    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.990099    4.099184   14.618482    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390133    1.653686   14.623913    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780460    4.089459   14.624383    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.183308    4.913690   17.017427    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.784071    2.440314   16.928866    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.360398    4.913646   16.924152    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.983998    2.460670   16.935167    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549167    4.900220   10.015068    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.952477    7.386863   10.017270    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.365764    4.895269    9.942919    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.803511    7.391353    9.939466    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213941    8.196814   12.318309    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.799103    5.727590   12.352457    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369334    8.194415   12.343816    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956922    5.734869   12.339798    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374063    6.553997   14.622476    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783240    8.986280   14.621211    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.194913    6.549138   14.620368    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.634463    9.015143   14.639343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379849    0.026714   16.948715    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614617    7.391652   16.956627    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539510   -0.011786   16.953104    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781493    7.386712   16.926601    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368039    0.019526   10.023223    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783750    2.437410   10.022600    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.858984   -0.001138   10.015655    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.270517    2.433690    9.936794    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700400    3.271221   12.305923    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.263861    0.798971   12.314918    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.198097    3.272065   12.334555    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793850    0.822201   12.323769    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.184543    1.633188   14.618711    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.594250    4.101609   14.596625    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.680155    1.607402   14.624365    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.149677    4.113449   14.616236    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.583069    4.919051   16.958682    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.148479    2.427939   17.062152    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.692140    4.920403   17.045040    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.255054    2.432147   16.955947    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210905    4.914228   10.017144    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627534    7.392490   10.014526    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.704735    4.917044    9.935284    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.133811    7.395385    9.937844    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548742    8.201400   12.338516    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.134972    5.752400   12.314428    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054268    8.203606   12.315245    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623373    5.741313   12.332526    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040621    6.564587   14.599072    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.492316    9.027308   14.610651    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.570978    6.575073   14.622459    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947037    8.987645   14.637480    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.689753   -0.031044   16.952871    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.979968    7.372277   16.928496    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.872886    0.014667   16.932399    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.137745    7.396901   17.013672    ( 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 21:38:20  -188.420851  -2.25
iter:   2 21:40:46  -188.248392  -2.42  -2.28
iter:   3 21:43:10  -188.713651c -2.71  -2.29
iter:   4 21:45:33  -186.899616  -3.27  -2.19
iter:   5 21:47:56  -186.842002  -4.10  -2.86
iter:   6 21:50:22  -186.829191c -4.22  -3.08
iter:   7 21:52:47  -186.826916c -4.70  -3.16
iter:   8 21:55:13  -186.821492c -4.58  -3.24
iter:   9 21:57:36  -186.824506c -5.02  -3.40
iter:  10 22:00:00  -186.820803c -5.44  -3.35
iter:  11 22:02:25  -186.820225c -5.70  -3.50
iter:  12 22:04:51  -186.819836c -5.86  -3.60
iter:  13 22:07:17  -186.819834c -5.66  -3.68
iter:  14 22:09:41  -186.819731c -6.00  -3.78
iter:  15 22:12:06  -186.820221c -6.26  -3.85
iter:  16 22:14:31  -186.819914c -6.40  -3.79
iter:  17 22:16:57  -186.819763c -6.52  -3.87
iter:  18 22:19:22  -186.819704c -6.40  -4.01c
iter:  19 22:21:48  -186.819669c -6.62  -4.14c
iter:  20 22:24:11  -186.819582c -6.91  -4.22c
iter:  21 22:26:37  -186.819642c -7.12  -4.29c
iter:  22 22:29:03  -186.819579c -7.17  -4.26c
iter:  23 22:31:28  -186.819530c -7.12  -4.27c
iter:  24 22:33:54  -186.819493c -7.35  -4.42c
iter:  25 22:36:12  -186.819501c -7.78c -4.48c

Converged after 25 iterations.

Dipole moment: (-34.546745, -1.272809, 0.004193) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -336.661417
Potential:      +54.688333
External:        +0.000000
XC:            +101.652525
Entropy (-ST):   -3.661838
Local:           -4.668023
--------------------------
Free energy:   -188.650420
Extrapolated:  -186.819501

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46286    1.41572
  0   481     -0.44054    1.31935
  0   482     -0.42936    1.26825
  0   483     -0.40644    1.15905

  1   480     -0.38903    1.07322
  1   481     -0.37926    1.02449
  1   482     -0.37265    0.99147
  1   483     -0.36004    0.92854


Fermi level: -0.37436

No gap

Forces in eV/Ang:
  0 Pd    0.00874   -0.00714    0.05215
  1 Pd   -0.02294   -0.00369    0.01413
  2 Pd    0.01161   -0.01750   -0.00820
  3 Pd    0.03342    0.01042   -0.04568
  4 Pd    0.02711    0.05258   -0.05675
  5 Pd    0.02704   -0.03988    0.08458
  6 Pd   -0.03672    0.04782    0.08519
  7 Pd   -0.03357    0.00112    0.08233
  8 Pd   -0.06719    0.03253    0.05043
  9 Pd   -0.04299    0.00400   -0.05389
 10 Pd   -0.02996   -0.03572   -0.05960
 11 Pd    0.05135    0.03045    0.03926
 12 Au    0.00161   -0.00529    0.09860
 13 Pd    0.00662    0.00902   -0.01553
 14 Pd    0.00944    0.01232   -0.02482
 15 Pd   -0.00520    0.00157   -0.04945
 16 Pd    0.00024    0.02145    0.02308
 17 Pd    0.02608   -0.01125    0.07550
 18 Au    0.01700    0.01648   -0.04918
 19 Au   -0.01932   -0.01895   -0.05830
 20 Pd   -0.01735   -0.02495   -0.00656
 21 Pd   -0.04738    0.00695   -0.10759
 22 Pd    0.03008   -0.03087   -0.03504
 23 Pd    0.04138   -0.01827   -0.05458
 24 Pd    0.01454   -0.02375   -0.04228
 25 Pd    0.01154    0.03889   -0.02958
 26 Pd    0.01186   -0.03820    0.05389
 27 Au    0.01086   -0.00117   -0.04279
 28 Pd    0.01498    0.00456   -0.02219
 29 Pd    0.00982   -0.03173   -0.01116
 30 Pd   -0.02364    0.01152   -0.02217
 31 Pd   -0.00439   -0.01111   -0.02308
 32 Pd    0.01018   -0.00006    0.00790
 33 Pd   -0.01401    0.00073    0.04400
 34 Pd   -0.02752   -0.00794    0.00522
 35 Au    0.01091    0.02119   -0.10155
 36 Pd   -0.00357    0.01224   -0.03774
 37 Pd    0.01561    0.04079    0.02189
 38 Pd    0.02242   -0.02122   -0.05603
 39 Pd   -0.02294   -0.01699    0.01348
 40 Pd    0.04230    0.00927   -0.04953
 41 Pd    0.03060    0.01317    0.11150
 42 Au    0.04093    0.06252    0.03968
 43 Au   -0.05798   -0.00718    0.06592
 44 Pd   -0.01719   -0.00103   -0.01442
 45 Au   -0.00545   -0.00718    0.09980
 46 Au   -0.00121   -0.01610    0.05867
 47 Pd    0.01515    0.02997   -0.04282
 48 Pd   -0.02239   -0.00323    0.07765
 49 Pd    0.01739    0.01467    0.03297
 50 Au   -0.00504   -0.00749   -0.09462
 51 Au   -0.00747    0.00988   -0.11679
 52 Pd   -0.03311   -0.02632   -0.04172
 53 Pd   -0.01400   -0.00095   -0.03814
 54 Pd    0.02660    0.00545   -0.02512
 55 Pd    0.03705   -0.00579   -0.05226
 56 Pd    0.05905   -0.04056    0.10606
 57 Pd   -0.04950   -0.04760    0.04082
 58 Pd   -0.09087   -0.04321    0.04201
 59 Pd    0.02363    0.06061   -0.02303
 60 Pd    0.00253    0.00642    0.01052
 61 Pd    0.01296   -0.01940    0.01636
 62 Pd    0.00037    0.00458   -0.02491
 63 Au   -0.01913   -0.00152    0.04378

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703158   -0.002347   10.031248    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.152301    2.436780   10.025892    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.558755    0.014003   10.019794    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958076    2.442065   10.011640    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377375    3.266468   12.327494    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969594    0.826771   12.313562    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.562974    3.269812   12.308257    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132026    0.808277   12.315960    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.560977    1.637575   14.613514    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.989240    4.100140   14.609316    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387881    1.649982   14.614551    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.785051    4.093193   14.631408    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.178276    4.912730   17.040285    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783055    2.439479   16.922763    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.359950    4.915174   16.915745    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.987276    2.461352   16.925409    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550062    4.901509   10.021476    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.955906    7.387196   10.031530    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367122    4.895687    9.929181    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.800682    7.390552    9.923474    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.210499    8.194590   12.316274    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790816    5.728353   12.339371    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373591    8.189459   12.341220    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964335    5.731822   12.333322    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375985    6.550481   14.615820    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783258    8.988358   14.615618    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193043    6.543178   14.628954    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.637059    9.016308   14.635481    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.382447    0.031349   16.944317    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.613180    7.390019   16.955028    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.536160   -0.012069   16.949889    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778813    7.386919   16.918906    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368104    0.022372   10.028629    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.779846    2.434529   10.033269    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.854097   -0.002444   10.019508    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.270418    2.433515    9.914246    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698420    3.271799   12.295558    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.262003    0.802537   12.315219    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.199211    3.266958   12.326548    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790179    0.820211   12.325877    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.185286    1.633723   14.610128    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.593953    4.104006   14.610321    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.685734    1.614624   14.632853    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.143830    4.111177   14.631403    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.585787    4.919291   16.956552    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.150379    2.424179   17.089739    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.691881    4.917509   17.064927    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.253984    2.433094   16.949415    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.206757    4.913710   10.031898    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629826    7.397529   10.022173    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.704750    4.916601    9.913677    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.134199    7.399608    9.913484    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.544185    8.199125   12.334031    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.134303    5.757428   12.302938    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059304    8.206554   12.309451    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.628150    5.741389   12.324133    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.047740    6.560935   14.612380    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487882    9.022762   14.614386    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.562662    6.573826   14.629879    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.947954    8.991889   14.636681    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.688121   -0.034530   16.954134    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.984905    7.369668   16.926620    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.874190    0.017246   16.925445    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.137371    7.400013   17.027667    ( 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 22:39:14  -187.080182  -2.66
iter:   2 22:41:27  -187.075639  -3.15  -2.68
iter:   3 22:43:40  -187.169617c -3.47  -2.68
iter:   4 22:45:54  -186.856950c -4.00  -2.55
iter:   5 22:48:09  -186.851717c -4.72  -3.21
iter:   6 22:50:24  -186.849058c -4.90  -3.30
iter:   7 22:52:38  -186.848148c -5.09  -3.41
iter:   8 22:54:50  -186.847593c -5.23  -3.54
iter:   9 22:57:04  -186.847800c -5.67  -3.66
iter:  10 22:59:16  -186.849473c -5.64  -3.72
iter:  11 23:01:29  -186.847580c -5.82  -3.55
iter:  12 23:03:41  -186.847402c -6.14  -3.83
iter:  13 23:05:54  -186.847322c -6.32  -3.95
iter:  14 23:08:08  -186.847271c -6.63  -4.00c
iter:  15 23:10:23  -186.847288c -6.76  -4.08c
iter:  16 23:12:36  -186.847312c -6.64  -4.14c
iter:  17 23:14:50  -186.847223c -6.81  -4.05c
iter:  18 23:17:01  -186.847154c -6.84  -4.27c
iter:  19 23:19:10  -186.847125c -7.31  -4.42c
iter:  20 23:21:25  -186.847102c -7.46c -4.47c

Converged after 20 iterations.

Dipole moment: (-35.046791, -1.487633, 0.004505) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -338.217393
Potential:      +55.917396
External:        +0.000000
XC:            +101.964370
Entropy (-ST):   -3.654096
Local:           -4.684426
--------------------------
Free energy:   -188.674150
Extrapolated:  -186.847102

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46636    1.41869
  0   481     -0.44321    1.31882
  0   482     -0.43133    1.26452
  0   483     -0.40732    1.14975

  1   480     -0.39023    1.06534
  1   481     -0.38316    1.03010
  1   482     -0.37457    0.98715
  1   483     -0.36211    0.92497


Fermi level: -0.37714

No gap

Forces in eV/Ang:
  0 Pd    0.00102    0.00935    0.02464
  1 Pd   -0.01103    0.00600    0.01389
  2 Pd   -0.01042   -0.00939    0.01284
  3 Pd   -0.00823    0.01773   -0.00767
  4 Pd    0.01497    0.03221   -0.01561
  5 Pd   -0.05014    0.01828    0.02101
  6 Pd   -0.05636    0.01499    0.06041
  7 Pd   -0.00685    0.03125    0.04841
  8 Pd   -0.04189    0.01461    0.06113
  9 Pd   -0.04825    0.00427   -0.03253
 10 Pd   -0.01030    0.02153   -0.02877
 11 Pd    0.05551    0.00222   -0.03835
 12 Au    0.03297    0.00113    0.06233
 13 Pd    0.01730    0.01295   -0.00668
 14 Pd    0.00428   -0.00080    0.00395
 15 Pd   -0.02893    0.00191   -0.02910
 16 Pd   -0.00503    0.01230   -0.00966
 17 Pd   -0.00225   -0.01198    0.00964
 18 Au    0.00009    0.00465   -0.05606
 19 Au    0.02040   -0.00185   -0.03333
 20 Pd    0.00136   -0.05132    0.01264
 21 Pd    0.03906   -0.00059   -0.02596
 22 Pd   -0.00002    0.00423   -0.00500
 23 Pd   -0.02984    0.00354   -0.00430
 24 Pd   -0.02629    0.00978   -0.04563
 25 Pd    0.01618    0.02223   -0.00067
 26 Pd    0.05861   -0.02417   -0.02842
 27 Au   -0.03480   -0.05978   -0.01575
 28 Pd   -0.01252   -0.02489   -0.00717
 29 Pd    0.01810   -0.02443   -0.00283
 30 Pd   -0.00089    0.00515   -0.02487
 31 Pd    0.01830   -0.00888    0.00657
 32 Pd    0.00557   -0.01148   -0.03246
 33 Pd    0.01658    0.02056   -0.02362
 34 Pd    0.00896    0.01270   -0.01422
 35 Au    0.00639    0.00648   -0.04185
 36 Pd   -0.00599    0.04217    0.02910
 37 Pd    0.04205    0.03802    0.02243
 38 Pd    0.05893    0.02659    0.02441
 39 Pd    0.01199   -0.01798    0.02665
 40 Pd    0.04798    0.01368   -0.02967
 41 Pd    0.03113    0.03143    0.03107
 42 Au    0.00234    0.04018    0.00096
 43 Au   -0.05796    0.02092   -0.02542
 44 Pd   -0.03716   -0.00893    0.01359
 45 Au   -0.01163    0.00963    0.05547
 46 Au   -0.00233   -0.00367    0.04073
 47 Pd    0.02006    0.03445    0.00034
 48 Pd    0.00670   -0.00069    0.00090
 49 Pd   -0.00043   -0.01723   -0.00914
 50 Au   -0.00334    0.00204   -0.04648
 51 Au   -0.00904   -0.02429   -0.06416
 52 Pd   -0.00949   -0.03101    0.00879
 53 Pd   -0.03434   -0.04309    0.04020
 54 Pd    0.01137   -0.06477    0.02226
 55 Pd    0.03460   -0.01549    0.05792
 56 Pd    0.00622   -0.03946    0.03378
 57 Pd   -0.00916   -0.04839    0.02416
 58 Pd   -0.04446   -0.03776   -0.02623
 59 Pd    0.02279    0.03050   -0.05810
 60 Pd    0.01188    0.03287    0.01095
 61 Pd   -0.02463   -0.00513    0.01575
 62 Pd   -0.00116   -0.00812   -0.00402
 63 Au   -0.01359   -0.01649    0.03053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703646   -0.001662   10.039652    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.152272    2.435838   10.030992    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559675    0.013424   10.023213    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958432    2.443354   10.010520    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379775    3.272263   12.322558    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965537    0.828153   12.318657    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.557757    3.272144   12.316655    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131260    0.811072   12.324743    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553024    1.641531   14.622717    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.984651    4.101097   14.601744    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386500    1.651627   14.607536    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792818    4.094689   14.630495    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.178852    4.912459   17.058788    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.784240    2.440363   16.918169    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.360073    4.915481   16.911306    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.986061    2.461979   16.917126    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.549759    4.903140   10.023848    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956955    7.386278   10.039275    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367526    4.896215    9.915596    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.801854    7.390254    9.911594    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208799    8.187747   12.316277    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.791729    5.728775   12.330891    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375548    8.187677   12.339772    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.964233    5.730834   12.330048    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373271    6.550403   14.607786    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784969    8.990861   14.613366    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198649    6.537812   14.629735    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.634128    9.009556   14.633485    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.381879    0.031015   16.941014    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614100    7.387224   16.953693    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.534938   -0.012225   16.945296    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779663    7.386261   16.915259    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368383    0.022783   10.028028    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.780017    2.435230   10.035760    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.853236   -0.001274   10.020361    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.270785    2.433361    9.898880    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695916    3.276986   12.292645    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.264995    0.808331   12.316173    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206833    3.267372   12.325839    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790344    0.817298   12.329793    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.189703    1.635425   14.603085    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.596898    4.108979   14.619818    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.689220    1.623107   14.638736    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.134193    4.110980   14.638957    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.583012    4.918212   16.957012    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.149777    2.423969   17.109567    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.692097    4.915184   17.079879    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.255611    2.437014   16.946531    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205735    4.913432   10.038815    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630809    7.397947   10.024937    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.704731    4.917061    9.898083    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.133436    7.398516    9.894774    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.540912    8.194750   12.333371    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129664    5.756310   12.299690    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063378    8.199908   12.308765    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634628    5.739587   12.327116    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.050742    6.555398   14.622246    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.485825    9.015473   14.618733    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555557    6.570838   14.630831    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950100    8.995394   14.630461    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.688389   -0.032793   16.955661    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.984355    7.368217   16.926193    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.874927    0.017599   16.921061    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.136198    7.399878   17.038379    ( 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 23:24:42  -187.032983  -2.86
iter:   2 23:26:55  -186.934519  -3.32  -2.71
iter:   3 23:29:10  -186.916582c -4.01  -2.97
iter:   4 23:31:27  -186.873735c -4.45  -2.91
iter:   5 23:33:42  -186.864893c -4.91  -3.18
iter:   6 23:35:58  -186.862572c -5.10  -3.36
iter:   7 23:38:14  -186.861522c -5.10  -3.47
iter:   8 23:40:30  -186.861328c -5.56  -3.63
iter:   9 23:42:42  -186.861443c -5.97  -3.72
iter:  10 23:44:56  -186.862537c -5.81  -3.74
iter:  11 23:47:11  -186.860983c -5.84  -3.60
iter:  12 23:49:25  -186.860760c -6.26  -3.91
iter:  13 23:51:41  -186.860679c -6.55  -3.99
iter:  14 23:53:55  -186.860635c -6.79  -4.04c
iter:  15 23:56:10  -186.860687c -6.73  -4.10c
iter:  16 23:58:26  -186.860677c -6.68  -4.17c
iter:  17 00:00:42  -186.860566c -6.84  -4.06c
iter:  18 00:02:58  -186.860536c -7.16  -4.36c
iter:  19 00:05:12  -186.860518c -7.47c -4.46c

Converged after 19 iterations.

Dipole moment: (-35.463904, -1.710021, 0.005816) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -340.257831
Potential:      +57.603874
External:        +0.000000
XC:            +102.303340
Entropy (-ST):   -3.648593
Local:           -4.685605
--------------------------
Free energy:   -188.684815
Extrapolated:  -186.860518

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46802    1.41734
  0   481     -0.44605    1.32266
  0   482     -0.43289    1.26253
  0   483     -0.40849    1.14576

  1   480     -0.39138    1.06115
  1   481     -0.38586    1.03362
  1   482     -0.37589    0.98380
  1   483     -0.36354    0.92220


Fermi level: -0.37913

No gap

Forces in eV/Ang:
  0 Pd    0.00437    0.00870    0.00216
  1 Pd   -0.00703    0.01425    0.00875
  2 Pd   -0.01611   -0.00256    0.02428
  3 Pd   -0.02091    0.01264    0.02135
  4 Pd    0.01108    0.00841   -0.00829
  5 Pd   -0.03579    0.01211   -0.00614
  6 Pd   -0.03964    0.00251    0.01865
  7 Pd    0.00339    0.02288    0.01776
  8 Pd    0.00403   -0.00660    0.03897
  9 Pd   -0.02473    0.01249    0.00438
 10 Pd   -0.00319    0.00961   -0.00291
 11 Pd    0.01234    0.00753   -0.03761
 12 Au    0.01510    0.00802    0.01199
 13 Pd    0.00902    0.00507   -0.01683
 14 Pd    0.00442   -0.00192   -0.01547
 15 Pd   -0.01645    0.00363   -0.00897
 16 Pd   -0.00845   -0.00503   -0.01751
 17 Pd   -0.01202   -0.00150   -0.02586
 18 Au   -0.00808    0.00210   -0.02629
 19 Au    0.01747    0.01215   -0.00461
 20 Pd    0.00872   -0.02669   -0.00367
 21 Pd    0.04177   -0.00438    0.01116
 22 Pd   -0.00255    0.02043   -0.00540
 23 Pd   -0.04010    0.00114   -0.00122
 24 Pd   -0.00949    0.01130   -0.01055
 25 Pd   -0.01173   -0.00686    0.01580
 26 Pd    0.00493   -0.01611   -0.02212
 27 Au   -0.00869   -0.00814   -0.02527
 28 Pd   -0.01579   -0.01765   -0.01377
 29 Pd    0.01381   -0.01567    0.01726
 30 Pd    0.00645    0.00277   -0.00469
 31 Pd    0.00658   -0.01393   -0.00777
 32 Pd    0.00334   -0.01178   -0.00652
 33 Pd    0.02158    0.01487   -0.02655
 34 Pd    0.01291    0.00502   -0.00075
 35 Au    0.01040    0.00779    0.00627
 36 Pd   -0.00255    0.03047    0.02048
 37 Pd    0.03555    0.01569    0.00081
 38 Pd    0.03804    0.02491    0.02268
 39 Pd    0.00319   -0.01319    0.00278
 40 Pd    0.02398   -0.00604    0.01028
 41 Pd    0.00964    0.01561    0.01811
 42 Au   -0.02461   -0.01085   -0.00995
 43 Au   -0.00626    0.02980   -0.03169
 44 Pd   -0.02471   -0.00803    0.01098
 45 Au   -0.00636    0.00964    0.02903
 46 Au    0.00270    0.00958    0.03267
 47 Pd    0.00291    0.01234    0.02610
 48 Pd    0.02905   -0.00285   -0.03339
 49 Pd   -0.00285   -0.02374   -0.01769
 50 Au   -0.00794   -0.00831   -0.00434
 51 Au    0.00026   -0.01121   -0.00342
 52 Pd    0.00066   -0.00602    0.00053
 53 Pd   -0.01933   -0.04816    0.03542
 54 Pd   -0.00611   -0.03076    0.01764
 55 Pd    0.01966   -0.01292    0.04049
 56 Pd   -0.00104   -0.01162    0.01465
 57 Pd    0.00070   -0.00903    0.00786
 58 Pd   -0.00222   -0.02493   -0.02367
 59 Pd    0.01731    0.01076   -0.02723
 60 Pd    0.00629    0.01987   -0.00621
 61 Pd   -0.02492    0.00920   -0.01313
 62 Pd   -0.00039   -0.00954   -0.00798
 63 Au    0.00101   -0.01550    0.01359

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.704437   -0.000542   10.042789    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.151310    2.437299   10.033826    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.558203    0.012982   10.027371    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956237    2.445147   10.012952    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381838    3.275151   12.319315    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960807    0.829489   12.319648    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551962    3.273137   12.320920    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131442    0.814317   12.329566    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550911    1.642102   14.630323    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.980671    4.103013   14.600219    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385637    1.652536   14.605056    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796172    4.096462   14.626894    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.180194    4.913368   17.065891    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785469    2.441199   16.914196    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.360828    4.915425   16.907191    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.984121    2.462646   16.913255    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548526    4.902979   10.022904    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.956076    7.385904   10.039025    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.366837    4.896892    9.908631    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.803746    7.391493    9.907448    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209046    8.182898   12.315161    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795986    5.728544   12.328622    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376351    8.189263   12.338066    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960175    5.730300   12.328002    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371842    6.551434   14.604540    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783747    8.990591   14.614602    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199846    6.534069   14.628699    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633030    9.007635   14.629735    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.379979    0.029150   16.937807    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.615920    7.384483   16.955344    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.535241   -0.011981   16.943391    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780402    7.384207   16.912430    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368871    0.021605   10.027943    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.782471    2.436990   10.034158    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.854236   -0.000548   10.021100    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.272299    2.434423    9.894864    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694563    3.281914   12.292713    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.269702    0.812023   12.315714    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213474    3.269787   12.327103    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790366    0.814799   12.330829    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.193484    1.634943   14.602490    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.598959    4.112097   14.626348    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.688002    1.624722   14.640604    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.130545    4.113562   14.640166    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.579210    4.916904   16.957955    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.148654    2.425252   17.119168    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.692878    4.915329   17.088457    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.256413    2.439537   16.948456    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208889    4.912948   10.037526    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.631056    7.395398   10.024146    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.703775    4.916059    9.892756    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.133271    7.397141    9.888743    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539596    8.192944   12.332331    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125995    5.750954   12.300899    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.064109    8.195087   12.309776    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.639205    5.737499   12.331173    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052030    6.552620   14.628340    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.484948    9.012449   14.621315    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553165    6.567358   14.629552    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952658    8.997574   14.626227    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.689038   -0.030201   16.955054    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.981469    7.368955   16.923824    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.875172    0.016612   16.918213    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.136080    7.398053   17.043220    ( 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 00:08:31  -187.020006  -3.18
iter:   2 00:10:46  -186.940195  -3.36  -2.74
iter:   3 00:12:59  -186.871595c -4.29  -3.02
iter:   4 00:15:15  -186.873216c -4.91  -3.34
iter:   5 00:17:30  -186.867961c -5.23  -3.29
iter:   6 00:19:46  -186.866168c -5.37  -3.45
iter:   7 00:22:03  -186.865484c -5.48  -3.61
iter:   8 00:24:18  -186.865474c -5.75  -3.77
iter:   9 00:26:35  -186.865265c -6.30  -3.88
iter:  10 00:28:50  -186.865481c -6.25  -3.94
iter:  11 00:31:07  -186.865450c -6.31  -3.94
iter:  12 00:33:24  -186.865232c -6.59  -3.90
iter:  13 00:35:40  -186.865125c -6.81  -4.11c
iter:  14 00:37:57  -186.865151c -6.92  -4.17c
iter:  15 00:40:14  -186.865097c -7.07  -4.24c
iter:  16 00:42:31  -186.865121c -7.00  -4.31c
iter:  17 00:44:48  -186.865099c -7.10  -4.41c
iter:  18 00:47:06  -186.865127c -7.22  -4.31c
iter:  19 00:49:24  -186.865068c -7.65c -4.52c

Converged after 19 iterations.

Dipole moment: (-35.555684, -1.688600, 0.006450) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -340.716045
Potential:      +57.956778
External:        +0.000000
XC:            +102.409329
Entropy (-ST):   -3.647329
Local:           -4.691465
--------------------------
Free energy:   -188.688732
Extrapolated:  -186.865068

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46837    1.41591
  0   481     -0.44748    1.32594
  0   482     -0.43351    1.26216
  0   483     -0.40946    1.14709

  1   480     -0.39210    1.06130
  1   481     -0.38674    1.03459
  1   482     -0.37636    0.98267
  1   483     -0.36403    0.92118


Fermi level: -0.37982

No gap

Forces in eV/Ang:
  0 Pd    0.00506    0.00782   -0.01231
  1 Pd   -0.00622    0.00978   -0.00189
  2 Pd   -0.00749    0.00172    0.01746
  3 Pd   -0.00824    0.00317    0.02623
  4 Pd    0.00472   -0.00342    0.00113
  5 Pd   -0.00889    0.01236   -0.01214
  6 Pd   -0.00242   -0.00916    0.00439
  7 Pd    0.00587    0.00618    0.01257
  8 Pd    0.00352   -0.00613    0.00602
  9 Pd    0.00587    0.00086    0.00454
 10 Pd    0.00613    0.01450   -0.00169
 11 Pd   -0.01593   -0.00921   -0.02671
 12 Au    0.00335    0.00219   -0.00144
 13 Pd    0.00265    0.00333   -0.01818
 14 Pd   -0.00044   -0.00044   -0.01558
 15 Pd   -0.00124    0.00541    0.00917
 16 Pd   -0.01089   -0.00471   -0.01886
 17 Pd   -0.00345   -0.00098   -0.03260
 18 Au    0.00352    0.00885    0.00043
 19 Au    0.00044   -0.00271    0.00995
 20 Pd    0.00393   -0.00544   -0.00120
 21 Pd    0.01148   -0.00369    0.00150
 22 Pd   -0.00436    0.00575   -0.01037
 23 Pd   -0.01213    0.00551   -0.00636
 24 Pd   -0.00575    0.00437   -0.01423
 25 Pd    0.00292   -0.01335    0.00489
 26 Pd   -0.00392    0.01621   -0.00849
 27 Au   -0.01148   -0.01033   -0.00476
 28 Pd   -0.00859   -0.01279   -0.01134
 29 Pd    0.00355    0.00306    0.00987
 30 Pd    0.00346   -0.00607    0.00524
 31 Pd   -0.00153   -0.00781   -0.00522
 32 Pd   -0.00027   -0.00501    0.00846
 33 Pd    0.01465    0.00596   -0.01287
 34 Pd    0.00751    0.00548    0.00375
 35 Au    0.00382   -0.00234    0.01541
 36 Pd    0.00006   -0.00071    0.03200
 37 Pd    0.00736   -0.00184   -0.01057
 38 Pd    0.00140    0.00508    0.01539
 39 Pd    0.00529    0.00837   -0.00636
 40 Pd   -0.00478   -0.00333    0.00893
 41 Pd    0.00617   -0.01087    0.00878
 42 Au   -0.00453    0.00575   -0.00602
 43 Au   -0.00073   -0.01062   -0.00385
 44 Pd   -0.00615   -0.00215    0.01371
 45 Au   -0.00912    0.00384    0.00772
 46 Au    0.00030    0.00429    0.03299
 47 Pd   -0.00347    0.00368    0.03336
 48 Pd    0.01412    0.00182   -0.03540
 49 Pd    0.00589   -0.01799   -0.01709
 50 Au    0.00221    0.00392   -0.00055
 51 Au   -0.00350   -0.00802    0.02078
 52 Pd    0.00904    0.00321    0.00487
 53 Pd    0.00057   -0.01234    0.01562
 54 Pd   -0.00892   -0.00923    0.01000
 55 Pd   -0.00223    0.00157    0.02037
 56 Pd   -0.01170    0.01938   -0.00051
 57 Pd    0.01133    0.00265   -0.01221
 58 Pd    0.01641    0.00893   -0.01991
 59 Pd   -0.00861   -0.01503   -0.01290
 60 Pd    0.00652    0.00519   -0.00291
 61 Pd   -0.01410    0.00932   -0.01933
 62 Pd   -0.00269   -0.00839   -0.00241
 63 Au    0.00644   -0.00369    0.00934

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.235    54.235   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    236.652   236.652   1.1% |
Hamiltonian:                                40.446     0.119   0.0% |
 Atomic:                                    15.000    13.454   0.1% |
  XC Correction:                             1.546     1.546   0.0% |
 Calculate atomic Hamiltonians:             18.699    18.699   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.066     0.066   0.0% |
 XC 3D grid:                                 6.559     6.559   0.0% |
LCAO initialization:                       230.147     0.385   0.0% |
 LCAO eigensolver:                           9.772     0.005   0.0% |
  Calculate projections:                     0.121     0.121   0.0% |
  DenseAtomicCorrection:                     0.091     0.091   0.0% |
  Distribute overlap matrix:                 0.175     0.175   0.0% |
  Orbital Layouts:                           1.317     1.317   0.0% |
  Potential matrix:                          7.961     7.961   0.0% |
  Sum over cells:                            0.102     0.102   0.0% |
 LCAO to grid:                             217.844   217.844   1.0% |
 Set positions (LCAO WFS):                   2.147     0.462   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.228     1.228   0.0% |
  ST tci:                                    0.369     0.369   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                1.032     1.032   0.0% |
Redistribute:                                0.066     0.066   0.0% |
SCF-cycle:                               21346.152  1671.654   7.6% |--|
 Davidson:                               17425.999  3406.755  15.5% |-----|
  Apply H:                                1410.989  1380.958   6.3% |--|
   HMM T:                                   30.031    30.031   0.1% |
  Subspace diag:                          2738.051     0.047   0.0% |
   calc_h_matrix:                         1878.252   521.062   2.4% ||
    Apply H:                              1357.190  1327.609   6.0% |-|
     HMM T:                                 29.581    29.581   0.1% |
   diagonalize:                             77.303    77.303   0.4% |
   rotate_psi:                             782.450   782.450   3.6% ||
  calc. matrices:                         6056.496  3303.576  15.0% |-----|
   Apply H:                               2752.920  2693.501  12.2% |----|
    HMM T:                                  59.418    59.418   0.3% |
  diagonalize:                            2257.581  2257.581  10.3% |---|
  rotate_psi:                             1556.125  1556.125   7.1% |--|
 Density:                                 1473.534     0.009   0.0% |
  Atomic density matrices:                   4.316     4.316   0.0% |
  Mix:                                     554.276   554.276   2.5% ||
  Multipole moments:                         0.167     0.167   0.0% |
  Pseudo density:                          914.766   914.757   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              710.678     2.820   0.0% |
  Atomic:                                  102.345    66.926   0.3% |
   XC Correction:                           35.419    35.419   0.2% |
  Calculate atomic Hamiltonians:           456.300   456.300   2.1% ||
  Communicate:                               0.272     0.272   0.0% |
  Poisson:                                   1.568     1.568   0.0% |
  XC 3D grid:                              147.375   147.375   0.7% |
 Orthonormalize:                            64.286     0.003   0.0% |
  calc_s_matrix:                            11.875    11.875   0.1% |
  inverse-cholesky:                          0.756     0.756   0.0% |
  projections:                              34.600    34.600   0.2% |
  rotate_psi_s:                             17.052    17.052   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      89.867    89.867   0.4% |
-------------------------------------------------------------------
Total:                                             21998.598 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:50:05 2023
