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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 12:51:18 2023
Arch:   x86_64
Pid:    95909
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 ...

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

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

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: 251.30 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

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

Positions:
   0 Au     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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    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 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 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 Au    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 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 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 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     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 Au    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 Au    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 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Au     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 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:58:19  -238.969666
iter:   2 13:00:46  -224.830800  -1.30  -1.20
iter:   3 13:03:11  -240.882815  -1.37  -1.26
iter:   4 13:05:37  -208.176425  -1.27  -1.23
iter:   5 13:08:03  -198.543167  -0.72  -1.38
iter:   6 13:10:31  -191.820568  -1.83  -1.71
iter:   7 13:12:58  -188.509027  -2.25  -1.78
iter:   8 13:15:25  -185.927739  -2.14  -1.85
iter:   9 13:17:53  -187.578532  -2.26  -1.96
iter:  10 13:20:14  -185.249445  -2.40  -1.99
iter:  11 13:22:37  -184.974254  -3.24  -2.13
iter:  12 13:25:01  -184.848171c -3.05  -2.16
iter:  13 13:27:27  -184.709730c -3.08  -2.27
iter:  14 13:29:52  -184.595603c -3.24  -2.35
iter:  15 13:32:19  -184.679543c -3.34  -2.51
iter:  16 13:34:46  -184.474196c -3.55  -2.54
iter:  17 13:37:13  -184.461911c -3.83  -2.80
iter:  18 13:39:43  -184.446784c -4.38  -2.94
iter:  19 13:42:12  -184.442956c -4.56  -3.06
iter:  20 13:44:40  -184.438349c -4.52  -3.16
iter:  21 13:47:09  -184.438301c -4.80  -3.27
iter:  22 13:49:38  -184.437449c -5.40  -3.41
iter:  23 13:52:08  -184.436752c -5.53  -3.40
iter:  24 13:54:38  -184.436147c -5.71  -3.57
iter:  25 13:57:05  -184.437251c -5.85  -3.67
iter:  26 13:59:33  -184.436573c -6.20  -3.72
iter:  27 14:02:01  -184.437371c -6.29  -3.80
iter:  28 14:04:29  -184.437012c -5.93  -3.82
iter:  29 14:06:56  -184.437548c -6.53  -3.92
iter:  30 14:09:25  -184.436997c -6.38  -3.92
iter:  31 14:11:52  -184.437258c -6.87  -4.13c
iter:  32 14:14:21  -184.436858c -6.72  -4.20c
iter:  33 14:16:50  -184.437024c -7.24  -4.24c
iter:  34 14:19:18  -184.436854c -7.18  -4.40c
iter:  35 14:21:46  -184.436987c -7.31  -4.42c
iter:  36 14:24:18  -184.436814c -7.60c -4.50c

Converged after 36 iterations.

Dipole moment: (-32.780742, -2.727130, 0.015559) |e|*Ang

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

Kinetic:       -300.982184
Potential:      +33.176200
External:        +0.000000
XC:             +89.356107
Entropy (-ST):   -3.461197
Local:           -4.256337
--------------------------
Free energy:   -186.167413
Extrapolated:  -184.436814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43155    1.42978
  0   476     -0.42748    1.41303
  0   477     -0.41553    1.36231
  0   478     -0.40119    1.29847

  1   475     -0.36374    1.12001
  1   476     -0.34599    1.03183
  1   477     -0.32644    0.93416
  1   478     -0.31732    0.88892


Fermi level: -0.33962

No gap

Forces in eV/Ang:
  0 Au   -0.03205   -0.25707   -0.61260
  1 Pd    0.35457    0.05129   -0.22683
  2 Pd    0.09511   -0.04901   -0.05350
  3 Pd   -0.15048    0.11198   -0.06401
  4 Au   -0.52969    0.02423    0.01795
  5 Pd   -0.19475   -0.09389    0.24020
  6 Pd    0.12265    0.14040    0.07615
  7 Au    0.29914   -0.13534    0.24592
  8 Pd    0.07360    0.02303    0.14139
  9 Pd   -0.21901   -0.04663   -0.03459
 10 Pd   -0.30680   -0.06351    0.24350
 11 Pd    0.01178    0.12619    0.27001
 12 Pd    0.14373    0.04700   -0.07407
 13 Pd   -0.09173    0.03454    0.07604
 14 Au   -0.00585   -0.00414    0.41191
 15 Pd   -0.06705   -0.11337   -0.08802
 16 Pd    0.12249    0.01562    0.07943
 17 Pd   -0.10666   -0.10887    0.08889
 18 Pd   -0.24321    0.04934   -0.19095
 19 Pd    0.00362    0.07406   -0.06819
 20 Pd    0.15736    0.00174    0.13165
 21 Au   -0.14516    0.51806    0.22322
 22 Pd   -0.16769   -0.12878    0.19505
 23 Pd   -0.27160    0.15430    0.08368
 24 Pd   -0.08366    0.20022   -0.02283
 25 Pd   -0.00178   -0.06631    0.09848
 26 Pd    0.09879    0.08188    0.11059
 27 Pd   -0.00948   -0.02728   -0.04444
 28 Pd   -0.16440   -0.03281   -0.08765
 29 Pd    0.02019    0.00290   -0.11840
 30 Pd    0.00245    0.00823   -0.13572
 31 Pd    0.07151    0.11150   -0.08953
 32 Au   -0.12959   -0.08816   -0.59033
 33 Pd   -0.12413   -0.01587   -0.38380
 34 Pd    0.02356   -0.17802   -0.12178
 35 Au   -0.10525   -0.31468   -0.89753
 36 Au    0.33329    0.12406    0.47924
 37 Pd   -0.01724   -0.42031    0.21057
 38 Au    0.06207    0.03213    0.26726
 39 Au    0.01253   -0.41733    0.04345
 40 Au    0.12593    0.08060    0.22551
 41 Pd    0.12648    0.23565    0.25598
 42 Pd    0.14559   -0.03033    0.27215
 43 Pd    0.07266    0.07152    0.11867
 44 Pd   -0.14773    0.02427   -0.09138
 45 Pd    0.00210   -0.00004   -0.12361
 46 Pd    0.02067    0.01385   -0.12033
 47 Pd    0.15168    0.18605    0.05121
 48 Au   -0.16780    0.27340   -0.86969
 49 Pd   -0.05524    0.13003    0.02643
 50 Au    0.32271    0.33472   -0.66767
 51 Pd    0.13898   -0.02785    0.07672
 52 Pd    0.09980   -0.19252    0.09920
 53 Pd    0.19336    0.22069    0.24426
 54 Pd   -0.09807   -0.23874    0.24187
 55 Pd    0.18461    0.45790    0.39254
 56 Pd    0.00358    0.01872   -0.01425
 57 Pd   -0.20255   -0.33058   -0.07112
 58 Pd   -0.01601   -0.00945   -0.09882
 59 Pd    0.18385   -0.26110   -0.17309
 60 Pd    0.16879   -0.03440   -0.08917
 61 Pd   -0.02379    0.00188   -0.04910
 62 Au   -0.01113   -0.15451    0.59813
 63 Pd   -0.07138   -0.14190   -0.08128

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.699066   -0.025707    9.938740    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.156493    2.462501    9.977317    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549311   -0.004901    9.994650    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943517    2.468570    9.993599    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.324361    3.278919   12.318627    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939090    0.809735   12.340853    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552065    3.290536   12.324447    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.150950    0.805590   12.341425    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547161    1.640551   14.647804    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.936664    4.090958   14.630206    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.346649    1.631897   14.658015    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797272    4.108239   14.660667    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229231    4.919444   16.943091    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786921    2.460826   16.958102    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376744    4.914330   16.991689    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951860    2.446035   16.941696    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552050    4.916306   10.007943    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.947899    7.361229   10.008889    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353009    4.919678    9.980905    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796456    7.379522    9.993181    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.230594    8.191414   12.329998    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.781578    5.785674   12.339155    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360560    8.178362   12.336338    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.931405    5.749299   12.325200    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368964    6.573014   14.631382    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.795916    9.003733   14.643513    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224737    6.561181   14.644724    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632675    9.007636   14.629221    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.360889   -0.003281   16.941732    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.635642    7.372406   16.938658    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.540045    0.000823   16.936926    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803245    7.383266   16.941545    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.364370   -0.008816    9.940967    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783681    2.455785    9.961620    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867099   -0.017802    9.987822    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.272983    2.425904    9.910247    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.735601    3.288902   12.364757    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281783    0.777093   12.337889    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.221065    3.279709   12.343559    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.797347    0.777391   12.321177    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.227451    1.646308   14.656216    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646271    4.119185   14.659263    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716831    1.635215   14.660880    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128302    4.102772   14.645532    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.525028    4.917171   16.941360    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121246    2.457368   16.938137    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.704339    4.916130   16.938465    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.298676    2.475977   16.955619    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.198078    4.942084    9.913031    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628098    7.385119   10.002643    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.734542    4.948216    9.933233    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134934    7.369331   10.007672    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549781    8.171988   12.326753    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.140372    5.755937   12.341258    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042580    8.167366   12.341020    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.652083    5.779658   12.356086    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052745    6.554864   14.632241    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.450896    8.977306   14.626553    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538200    6.552047   14.623783    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.976950    8.984254   14.616356    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719151   -0.003440   16.941580    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956186    7.372304   16.945588    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.863629   -0.015451   17.010311    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113899    7.357926   16.942370    ( 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 14:28:06  -211.924251  -1.17
iter:   2 14:30:36  -265.851840  -0.94  -1.61
iter:   3 14:33:07  -191.078128  -1.61  -1.38
iter:   4 14:35:38  -186.229687  -2.13  -2.00
iter:   5 14:38:10  -185.665986  -2.78  -2.24
iter:   6 14:40:41  -185.440561  -2.87  -2.30
iter:   7 14:43:12  -185.162214  -3.37  -2.35
iter:   8 14:45:44  -184.947170  -3.33  -2.48
iter:   9 14:48:14  -184.902895c -3.72  -2.71
iter:  10 14:50:43  -184.895877c -4.19  -2.86
iter:  11 14:53:11  -184.883417c -4.53  -2.93
iter:  12 14:55:44  -184.886955c -4.68  -3.03
iter:  13 14:58:16  -184.879029c -4.40  -3.06
iter:  14 15:00:49  -184.881081c -4.87  -3.17
iter:  15 15:03:22  -184.876634c -4.97  -3.24
iter:  16 15:05:55  -184.875114c -5.30  -3.32
iter:  17 15:08:33  -184.873539c -5.40  -3.46
iter:  18 15:11:12  -184.873300c -5.47  -3.49
iter:  19 15:13:49  -184.872478c -5.82  -3.65
iter:  20 15:16:29  -184.872800c -5.85  -3.65
iter:  21 15:19:07  -184.872282c -6.09  -3.78
iter:  22 15:21:47  -184.873037c -5.81  -3.80
iter:  23 15:24:28  -184.872289c -6.40  -3.95
iter:  24 15:27:07  -184.872563c -6.67  -4.08c
iter:  25 15:29:46  -184.872382c -6.99  -4.13c
iter:  26 15:32:27  -184.872606c -7.02  -4.17c
iter:  27 15:35:08  -184.872443c -7.09  -4.19c
iter:  28 15:37:49  -184.872736c -7.03  -4.23c
iter:  29 15:40:31  -184.872504c -7.22  -4.30c
iter:  30 15:43:12  -184.872754c -7.26  -4.36c
iter:  31 15:45:53  -184.872647c -7.47c -4.49c

Converged after 31 iterations.

Dipole moment: (-30.603289, -1.621392, 0.037586) |e|*Ang

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

Kinetic:       -324.439886
Potential:      +53.472703
External:        +0.000000
XC:             +92.069694
Entropy (-ST):   -3.477383
Local:           -4.236467
--------------------------
Free energy:   -186.611339
Extrapolated:  -184.872647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43985    1.43041
  0   476     -0.42824    1.38199
  0   477     -0.41984    1.34553
  0   478     -0.40814    1.29301

  1   475     -0.37366    1.12878
  1   476     -0.35400    1.03118
  1   477     -0.33835    0.95294
  1   478     -0.32748    0.89890


Fermi level: -0.34777

No gap

Forces in eV/Ang:
  0 Au    0.06671   -0.04271   -0.19831
  1 Pd    0.01218   -0.00363    0.01495
  2 Pd   -0.00334    0.00258   -0.01234
  3 Pd   -0.03617   -0.01980   -0.05535
  4 Au    0.16755    0.00758   -0.01955
  5 Pd    0.10499   -0.08731   -0.01609
  6 Pd   -0.10455    0.03859    0.01188
  7 Au   -0.11236   -0.04830   -0.10636
  8 Pd   -0.02461    0.01871    0.08324
  9 Pd   -0.01301    0.08805    0.13268
 10 Pd    0.02621   -0.01747    0.02616
 11 Pd   -0.11624    0.08439    0.07699
 12 Pd    0.04424    0.05142    0.03416
 13 Pd   -0.02005   -0.02546    0.07521
 14 Au   -0.05276    0.03403    0.19871
 15 Pd   -0.05366    0.00971    0.02479
 16 Pd    0.04530    0.01544    0.05258
 17 Pd   -0.02773   -0.06064    0.04897
 18 Pd   -0.05259    0.04193   -0.00965
 19 Pd   -0.02647    0.05493   -0.00459
 20 Pd    0.01362    0.04101    0.03165
 21 Au    0.03784   -0.11871   -0.09748
 22 Pd   -0.00584    0.11088   -0.09815
 23 Pd   -0.03736    0.03221    0.04563
 24 Pd   -0.05666   -0.07317    0.17891
 25 Pd    0.04699   -0.03634    0.02275
 26 Pd    0.00327    0.05975    0.10988
 27 Pd   -0.04258   -0.03317    0.01804
 28 Pd   -0.03777   -0.06024   -0.03375
 29 Pd    0.02669    0.01249   -0.05416
 30 Pd    0.01217   -0.01043   -0.06247
 31 Pd    0.03198    0.00672   -0.03536
 32 Au   -0.02780   -0.00159   -0.21706
 33 Pd   -0.05496    0.02023   -0.02367
 34 Pd   -0.03556   -0.10135   -0.04947
 35 Au    0.04958    0.06013   -0.21009
 36 Au   -0.04935    0.01504   -0.23139
 37 Pd    0.13690   -0.01962   -0.09159
 38 Au    0.00880    0.14193   -0.25953
 39 Au   -0.11735   -0.01812   -0.06801
 40 Au   -0.02304   -0.14709    0.22332
 41 Pd    0.05560    0.09586    0.08853
 42 Pd    0.04914   -0.04767    0.11108
 43 Pd    0.07581    0.06790    0.12139
 44 Pd   -0.02971    0.01508   -0.03712
 45 Pd    0.02817    0.01540   -0.00738
 46 Pd    0.03556    0.04016    0.00129
 47 Pd    0.05176    0.04453    0.10017
 48 Au    0.01385   -0.00911   -0.21313
 49 Pd   -0.01210    0.02624    0.04336
 50 Au   -0.01715   -0.03598   -0.16262
 51 Pd    0.05920    0.06042    0.09578
 52 Pd   -0.01285   -0.05686    0.02157
 53 Pd   -0.01024    0.02613    0.00915
 54 Pd    0.00248    0.03347   -0.06571
 55 Pd    0.01971   -0.06000   -0.10251
 56 Pd    0.04367   -0.01843    0.10815
 57 Pd    0.04686   -0.03862    0.11233
 58 Pd    0.00875   -0.00998    0.07825
 59 Pd   -0.07806   -0.01315    0.12902
 60 Pd    0.02209   -0.02432   -0.03094
 61 Pd   -0.01865   -0.01871   -0.04312
 62 Au   -0.00608   -0.04898    0.21197
 63 Pd   -0.03840   -0.06537   -0.04589

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.705902   -0.034145    9.908063    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.163015    2.462855    9.975635    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550337   -0.005336    9.992517    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.937354    2.468040    9.986603    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.334957    3.280104   12.316749    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947736    0.798802   12.342606    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542413    3.296815   12.326862    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.143024    0.798321   12.333377    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545543    1.642937   14.658987    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.932035    4.099916   14.644228    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.345030    1.629056   14.664442    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784717    4.119326   14.673047    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236179    4.925762   16.945748    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783384    2.458543   16.967450    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.370882    4.917995   17.019474    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.945004    2.445440   16.943122    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.558802    4.918226   10.014862    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943302    7.352997   10.015552    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.343692    4.924991    9.977054    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793611    7.386620    9.991681    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234388    8.195930   12.335390    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.783597    5.780257   12.331748    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.357467    8.188618   12.328445    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.923340    5.755083   12.331421    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361536    6.567931   14.650638    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.801035    8.998784   14.647445    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226541    6.568920   14.658373    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627874    9.003605   14.630547    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.354349   -0.010356   16.936755    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638860    7.373816   16.930995    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541414   -0.000199   16.928101    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807793    7.385633   16.936363    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.359430   -0.010281    9.908562    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.775847    2.457767    9.953412    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863550   -0.031504    9.980624    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.276871    2.427884    9.874112    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.735073    3.292364   12.346432    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296522    0.768796   12.330942    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.222937    3.295719   12.319052    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.784681    0.769301   12.314366    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.226770    1.631381   14.683969    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.654210    4.133129   14.672702    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.724342    1.629552   14.677024    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137667    4.111253   14.660560    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519613    4.919177   16.935959    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.124361    2.459054   16.935520    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708536    4.920730   16.936846    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306562    2.483576   16.967336    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.197140    4.945087    9.876969    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625965    7.389895   10.007778    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.737386    4.949173    9.905658    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.143450    7.375539   10.019281    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549834    8.162945   12.330566    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.142080    5.762027   12.345833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041416    8.167538   12.337364    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.656942    5.779788   12.350606    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057579    6.553120   14.643874    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453064    8.968241   14.637811    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538924    6.550816   14.630905    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.971093    8.978994   14.627950    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.724038   -0.006607   16.936887    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.953796    7.370283   16.940148    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.862801   -0.023075   17.042273    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108649    7.348692   16.936156    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:49:41  -190.413959  -2.02
iter:   2 15:52:21  -213.519761  -1.55  -1.95
iter:   3 15:55:04  -186.805542  -2.11  -1.64
iter:   4 15:57:45  -185.203683  -2.74  -2.29
iter:   5 16:00:27  -185.025384  -3.42  -2.66
iter:   6 16:03:07  -184.988605c -3.55  -2.82
iter:   7 16:05:45  -184.964737c -4.34  -2.90
iter:   8 16:08:20  -184.961180c -4.36  -3.05
iter:   9 16:10:53  -184.949184c -4.67  -3.08
iter:  10 16:13:27  -184.948524c -5.07  -3.28
iter:  11 16:16:01  -184.946680c -5.43  -3.34
iter:  12 16:18:35  -184.945148c -5.35  -3.46
iter:  13 16:21:10  -184.944717c -5.28  -3.60
iter:  14 16:23:42  -184.945338c -5.90  -3.70
iter:  15 16:26:14  -184.944652c -5.98  -3.80
iter:  16 16:28:47  -184.944628c -6.02  -3.70
iter:  17 16:31:20  -184.944208c -6.19  -3.98
iter:  18 16:33:53  -184.944128c -6.43  -4.07c
iter:  19 16:36:25  -184.944162c -6.73  -4.19c
iter:  20 16:38:51  -184.944254c -6.77  -4.31c
iter:  21 16:41:25  -184.944036c -7.18  -4.36c
iter:  22 16:43:59  -184.944237c -7.06  -4.33c
iter:  23 16:46:32  -184.944156c -7.49c -4.47c

Converged after 23 iterations.

Dipole moment: (-30.733491, -0.307843, 0.044513) |e|*Ang

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

Kinetic:       -329.832462
Potential:      +57.896048
External:        +0.000000
XC:             +93.047792
Entropy (-ST):   -3.481804
Local:           -4.314632
--------------------------
Free energy:   -186.685058
Extrapolated:  -184.944156

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44448    1.42901
  0   476     -0.42946    1.36581
  0   477     -0.42263    1.33586
  0   478     -0.41084    1.28256

  1   475     -0.37932    1.13209
  1   476     -0.36021    1.03731
  1   477     -0.34348    0.95371
  1   478     -0.33139    0.89362


Fermi level: -0.35275

No gap

Forces in eV/Ang:
  0 Au   -0.00655    0.03570   -0.14329
  1 Pd   -0.03276   -0.01084   -0.00095
  2 Pd   -0.00492    0.01798   -0.01359
  3 Pd    0.00354   -0.02122    0.00764
  4 Au    0.02724   -0.00283    0.02130
  5 Pd    0.01647    0.02765   -0.03953
  6 Pd    0.01109   -0.04360    0.05349
  7 Au   -0.01814    0.03927   -0.04298
  8 Pd   -0.01153    0.00817   -0.07271
  9 Pd    0.05736    0.01078    0.03798
 10 Pd    0.04898    0.01160   -0.02219
 11 Pd   -0.00464   -0.01413    0.00971
 12 Pd   -0.01041    0.01605    0.06574
 13 Pd   -0.01572   -0.00546    0.07355
 14 Au   -0.01123   -0.00471    0.16745
 15 Pd   -0.00963    0.02282    0.05802
 16 Pd   -0.01945   -0.00303    0.02025
 17 Pd    0.01157   -0.01354    0.00286
 18 Pd    0.00976    0.01779    0.00657
 19 Pd    0.00341   -0.01275    0.00344
 20 Pd   -0.03838   -0.03041    0.01427
 21 Au    0.01271   -0.00471   -0.03060
 22 Pd    0.03762   -0.01708   -0.01554
 23 Pd    0.07739   -0.03598    0.08001
 24 Pd    0.01529   -0.04486    0.01629
 25 Pd   -0.01797   -0.01567   -0.06000
 26 Pd   -0.02763   -0.01860   -0.04274
 27 Pd    0.02024   -0.00189   -0.01847
 28 Pd    0.00032   -0.03174    0.00339
 29 Pd    0.01844    0.01557    0.03416
 30 Pd    0.00720   -0.00742    0.01277
 31 Pd    0.00723   -0.01111    0.04124
 32 Au    0.00280    0.02278   -0.13272
 33 Pd   -0.00951    0.00017   -0.00990
 34 Pd    0.00425    0.00392   -0.01107
 35 Au    0.01857    0.00066   -0.11410
 36 Au   -0.07850   -0.00515   -0.07977
 37 Pd   -0.05178    0.11393   -0.06101
 38 Au    0.04798   -0.07020   -0.03404
 39 Au    0.07796    0.05988   -0.00961
 40 Au   -0.00853    0.01820   -0.06267
 41 Pd   -0.02454   -0.06904   -0.08724
 42 Pd   -0.01370    0.03236   -0.05188
 43 Pd   -0.03189   -0.01892   -0.05280
 44 Pd    0.01245    0.01374    0.07347
 45 Pd    0.01524    0.01317    0.06884
 46 Pd    0.01993    0.01107    0.09577
 47 Pd    0.01594    0.00837    0.09255
 48 Au    0.00099   -0.00087   -0.13946
 49 Pd   -0.00240   -0.01696    0.01422
 50 Au   -0.00788   -0.00869   -0.08919
 51 Pd   -0.01446    0.00698    0.04093
 52 Pd   -0.02234    0.06583    0.06196
 53 Pd   -0.08370   -0.03846   -0.00810
 54 Pd    0.01810    0.02783   -0.02938
 55 Pd   -0.00220   -0.06213   -0.08930
 56 Pd    0.01112    0.00794   -0.02374
 57 Pd    0.03710    0.03298    0.04751
 58 Pd   -0.00206    0.01172    0.04166
 59 Pd   -0.04831    0.02709    0.06167
 60 Pd   -0.00971   -0.02155    0.02528
 61 Pd   -0.02322   -0.00803    0.04478
 62 Au   -0.00994   -0.02086    0.16587
 63 Pd   -0.00029   -0.01123    0.04357

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.707496   -0.033749    9.877649    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.162593    2.461844    9.974172    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550426   -0.003486    9.989930    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935049    2.465654    9.984769    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.340374    3.280273   12.318690    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.952233    0.797849   12.339262    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540635    3.294303   12.334432    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.138926    0.799969   12.326069    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543803    1.644864   14.654756    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.936549    4.104324   14.653794    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.349345    1.629213   14.664898    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779627    4.122067   14.679598    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237920    4.930147   16.954394    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779905    2.457167   16.979958    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.367377    4.918748   17.051095    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.941131    2.447605   16.950346    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.559313    4.918609   10.020077    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.942677    7.348017   10.018609    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.340688    4.929228    9.975824    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.792997    7.387908    9.991328    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.231655    8.193914   12.339498    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.785392    5.779400   12.326091    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360329    8.189874   12.324335    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.928848    5.753354   12.343596    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.360403    6.561328   14.659532    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800727    8.994880   14.641967    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224189    6.569762   14.658550    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.628535    9.001823   14.628660    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.351473   -0.016861   16.935068    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642318    7.376215   16.931939    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542788   -0.001439   16.925988    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.810551    7.385519   16.939155    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.357550   -0.008356    9.878865    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.771447    2.458457    9.947987    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862847   -0.036595    9.976276    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.280182    2.427662    9.844303    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.726507    3.293406   12.331711    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295589    0.778137   12.321748    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.229600    3.293191   12.306903    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.789505    0.772216   12.310872    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.225904    1.628404   14.687249    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.654552    4.130650   14.667913    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.725897    1.631291   14.677532    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137468    4.112292   14.660052    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518663    4.921642   16.942548    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127338    2.461253   16.942461    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.712531    4.923782   16.947404    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.311845    2.487952   16.982915    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.196374    4.946963    9.844223    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624721    7.390012   10.011446    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.738519    4.949562    9.882711    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.145258    7.378548   10.028685    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547487    8.166960   12.339740    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133245    5.760327   12.347316    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042855    8.170178   12.333280    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.659045    5.773837   12.339129    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060689    6.553502   14.645200    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.457664    8.967841   14.647401    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538887    6.551749   14.638194    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.963739    8.979495   14.639037    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.725196   -0.010467   16.937936    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950051    7.368586   16.943404    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.861266   -0.028863   17.075828    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.106473    7.343519   16.938880    ( 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 16:50:14  -185.644336  -2.59
iter:   2 16:52:47  -186.205146  -2.67  -2.39
iter:   3 16:55:18  -185.918474  -2.94  -2.30
iter:   4 16:57:51  -185.009873  -3.77  -2.35
iter:   5 17:00:23  -184.996191  -4.48  -3.06
iter:   6 17:03:01  -184.990358c -4.46  -3.15
iter:   7 17:05:38  -184.986948c -4.97  -3.25
iter:   8 17:08:13  -184.984701c -5.03  -3.38
iter:   9 17:10:48  -184.983936c -5.51  -3.50
iter:  10 17:13:24  -184.987219c -5.75  -3.57
iter:  11 17:16:01  -184.983416c -5.71  -3.47
iter:  12 17:18:36  -184.983539c -5.96  -3.66
iter:  13 17:21:11  -184.982995c -5.97  -3.82
iter:  14 17:23:49  -184.983047c -6.44  -3.92
iter:  15 17:26:26  -184.982811c -6.66  -4.00c
iter:  16 17:29:01  -184.983532c -6.55  -4.01c
iter:  17 17:31:38  -184.982660c -6.58  -3.94
iter:  18 17:34:13  -184.982757c -6.76  -4.13c
iter:  19 17:36:48  -184.982654c -7.04  -4.27c
iter:  20 17:39:20  -184.982702c -7.06  -4.36c
iter:  21 17:41:52  -184.982619c -7.32  -4.46c
iter:  22 17:44:25  -184.982896c -7.28  -4.50c
iter:  23 17:47:00  -184.982652c -7.52c -4.36c

Converged after 23 iterations.

Dipole moment: (-30.116844, 0.880950, 0.047488) |e|*Ang

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

Kinetic:       -336.915133
Potential:      +63.792304
External:        +0.000000
XC:             +94.198392
Entropy (-ST):   -3.475723
Local:           -4.320355
--------------------------
Free energy:   -186.720514
Extrapolated:  -184.982652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45025    1.43387
  0   476     -0.43286    1.36073
  0   477     -0.42617    1.33129
  0   478     -0.41416    1.27681

  1   475     -0.38286    1.12701
  1   476     -0.36558    1.04130
  1   477     -0.34715    0.94922
  1   478     -0.33490    0.88837


Fermi level: -0.35732

No gap

Forces in eV/Ang:
  0 Au   -0.02812    0.02425   -0.05485
  1 Pd   -0.02715    0.00210   -0.01861
  2 Pd   -0.00552    0.00248   -0.01077
  3 Pd    0.01086    0.00177    0.03104
  4 Au   -0.00382   -0.00503    0.01175
  5 Pd    0.00882    0.02298   -0.05240
  6 Pd    0.03243   -0.02392    0.02552
  7 Au   -0.01357    0.02110   -0.03595
  8 Pd    0.01245   -0.00536   -0.04652
  9 Pd    0.04954   -0.02660    0.04764
 10 Pd    0.02400    0.01508   -0.00287
 11 Pd    0.04226   -0.03407    0.02815
 12 Pd   -0.01526   -0.00863    0.02740
 13 Pd    0.00651   -0.00661    0.03859
 14 Au    0.02320   -0.01322    0.09224
 15 Pd    0.00952    0.00569    0.02998
 16 Pd   -0.02798   -0.01624    0.04047
 17 Pd    0.01447    0.02057    0.02083
 18 Pd    0.02203   -0.01052    0.01217
 19 Pd    0.01339   -0.01116   -0.01197
 20 Pd   -0.00972   -0.01631   -0.01762
 21 Au    0.04153   -0.03244   -0.01091
 22 Pd   -0.01722    0.01353    0.00351
 23 Pd    0.02137   -0.02035    0.04992
 24 Pd    0.03276   -0.00608    0.00900
 25 Pd   -0.04854    0.01114   -0.04171
 26 Pd    0.00109   -0.06163   -0.05226
 27 Pd    0.02792    0.01413   -0.03603
 28 Pd    0.01806    0.00692    0.02192
 29 Pd    0.00118   -0.00577    0.03437
 30 Pd   -0.00622    0.00667    0.00383
 31 Pd   -0.01043   -0.01648    0.04111
 32 Au    0.02151    0.01598   -0.04202
 33 Pd    0.01863    0.00173   -0.01757
 34 Pd    0.01878    0.03671   -0.00779
 35 Au   -0.01988   -0.00583   -0.07905
 36 Au   -0.00844   -0.01601   -0.04213
 37 Pd   -0.02280    0.04512   -0.05906
 38 Au   -0.01312   -0.03098   -0.02184
 39 Au    0.03222    0.03050   -0.02943
 40 Au    0.01410    0.04601    0.00952
 41 Pd   -0.04093   -0.06165   -0.03721
 42 Pd   -0.03606    0.03115   -0.05325
 43 Pd   -0.05067   -0.03371   -0.04689
 44 Pd    0.01945   -0.00312    0.07886
 45 Pd    0.00498    0.00134    0.04174
 46 Pd   -0.01274   -0.01507    0.05026
 47 Pd   -0.01591   -0.01435    0.02456
 48 Au   -0.00576   -0.01832   -0.06698
 49 Pd   -0.00011   -0.01065   -0.00604
 50 Au   -0.00633    0.00191   -0.05648
 51 Pd   -0.03398   -0.01067    0.01622
 52 Pd    0.02114    0.03975    0.04684
 53 Pd   -0.02217   -0.04025   -0.01688
 54 Pd    0.00360    0.04760   -0.01289
 55 Pd   -0.03567   -0.02184   -0.06735
 56 Pd   -0.03590   -0.00703   -0.04559
 57 Pd    0.01809    0.06221    0.02382
 58 Pd   -0.00855   -0.00605    0.00586
 59 Pd    0.00261    0.04747    0.01109
 60 Pd   -0.01438   -0.00521    0.01968
 61 Pd   -0.00074   -0.00655    0.07693
 62 Au   -0.00861    0.03820    0.07912
 63 Pd    0.01173    0.01441    0.07589

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.705163   -0.031827    9.843931    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.159667    2.461873    9.969485    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549847   -0.002312    9.986105    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.934004    2.464753    9.987389    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.344930    3.279812   12.321205    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958302    0.798303   12.328959    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.542912    3.290714   12.343396    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132485    0.802358   12.313999    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544785    1.645535   14.647698    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946098    4.104217   14.670912    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.355024    1.631126   14.666626    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.781151    4.120560   14.691538    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.238125    4.932560   16.964170    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.778311    2.454695   16.995625    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.368156    4.917791   17.091104    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.938955    2.449412   16.959534    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.556577    4.916451   10.031869    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943568    7.346858   10.025782    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.340331    4.930947    9.976162    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794287    7.388617    9.988535    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229802    8.191316   12.339970    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.794154    5.772029   12.319462    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.357618    8.195735   12.320872    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.932816    5.750650   12.360240    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363530    6.555755   14.670919    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.793358    8.993524   14.633062    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223840    6.561418   14.653272    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632468    9.002318   14.621649    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.351322   -0.020810   16.936685    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.645132    7.376745   16.936262    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542731   -0.001129   16.923028    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.811371    7.383276   16.946306    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.358980   -0.005054    9.847312    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.770324    2.459654    9.939588    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864872   -0.036537    9.970634    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.279254    2.426839    9.804771    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.720967    3.292128   12.312201    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.295261    0.788024   12.304923    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.231050    3.291031   12.290333    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.793985    0.776448   12.302008    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.227910    1.630994   14.698638    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649761    4.122592   14.662984    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.722454    1.636061   14.673073    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.131041    4.109242   14.655804    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520024    4.922865   16.958219    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.130557    2.463037   16.952433    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.713396    4.923884   16.960934    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.313916    2.489811   16.998211    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.194579    4.945656    9.805476    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623449    7.389626   10.013624    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.738992    4.950620    9.853149    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.142590    7.379844   10.039500    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550228    8.173276   12.353709    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125653    5.754215   12.346505    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043785    8.179833   12.328143    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.655209    5.767445   12.320277    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057152    6.551945   14.641000    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463584    8.975934   14.659452    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537535    6.550759   14.644719    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959124    8.986526   14.649551    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.724707   -0.014192   16.940552    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947410    7.366019   16.957143    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.858740   -0.027119   17.115759    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.105966    7.340854   16.951932    ( 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 17:50:47  -186.060003  -2.35
iter:   2 17:53:23  -185.479966  -2.52  -2.26
iter:   3 17:55:58  -185.143406  -3.43  -2.57
iter:   4 17:58:34  -185.090540c -3.94  -2.67
iter:   5 18:01:12  -185.023280c -4.36  -2.78
iter:   6 18:03:49  -185.012606c -4.27  -3.06
iter:   7 18:06:25  -185.010198c -4.74  -3.22
iter:   8 18:09:02  -185.008872c -5.13  -3.34
iter:   9 18:11:40  -185.008400c -5.55  -3.40
iter:  10 18:14:19  -185.011897c -5.18  -3.45
iter:  11 18:16:56  -185.008633c -5.43  -3.49
iter:  12 18:19:33  -185.007604c -5.80  -3.55
iter:  13 18:22:12  -185.007694c -6.23  -3.81
iter:  14 18:24:47  -185.007103c -6.29  -3.85
iter:  15 18:27:20  -185.006768c -6.18  -3.94
iter:  16 18:29:58  -185.007005c -6.53  -4.03c
iter:  17 18:32:31  -185.006645c -6.77  -4.07c
iter:  18 18:35:06  -185.006776c -6.87  -4.14c
iter:  19 18:37:43  -185.006845c -6.93  -4.22c
iter:  20 18:40:20  -185.006682c -6.97  -4.30c
iter:  21 18:42:53  -185.006686c -7.27  -4.44c
iter:  22 18:45:30  -185.006784c -7.69c -4.51c

Converged after 22 iterations.

Dipole moment: (-29.802812, 1.462054, 0.047442) |e|*Ang

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

Kinetic:       -345.252444
Potential:      +70.677825
External:        +0.000000
XC:             +95.648008
Entropy (-ST):   -3.465330
Local:           -4.347508
--------------------------
Free energy:   -186.739449
Extrapolated:  -185.006784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45785    1.44269
  0   476     -0.43741    1.35690
  0   477     -0.42977    1.32314
  0   478     -0.41892    1.27373

  1   475     -0.38573    1.11444
  1   476     -0.37136    1.04308
  1   477     -0.35116    0.94216
  1   478     -0.33861    0.87991


Fermi level: -0.36274

No gap

Forces in eV/Ang:
  0 Au   -0.01117    0.00269    0.02088
  1 Pd   -0.01623    0.00800   -0.03457
  2 Pd   -0.00493   -0.00964   -0.00971
  3 Pd    0.01328    0.01533    0.03247
  4 Au   -0.02207    0.00789    0.02129
  5 Pd   -0.02274    0.01123   -0.03439
  6 Pd    0.03077   -0.00932    0.00939
  7 Au    0.02916   -0.00691   -0.01207
  8 Pd    0.01126   -0.02715   -0.00144
  9 Pd    0.00854   -0.03058    0.04847
 10 Pd    0.00010    0.00253    0.00951
 11 Pd    0.03961   -0.03397    0.02647
 12 Pd   -0.00462   -0.02243   -0.00241
 13 Pd    0.01012    0.00366    0.02307
 14 Au    0.03513   -0.01277    0.00356
 15 Pd    0.02280   -0.01786    0.00393
 16 Pd   -0.01359   -0.00751    0.04452
 17 Pd    0.00031    0.02620    0.04158
 18 Pd    0.01613   -0.01933    0.02881
 19 Pd    0.00624   -0.00682   -0.00143
 20 Pd   -0.00704    0.01272   -0.02711
 21 Au   -0.02043    0.01298    0.00836
 22 Pd   -0.00856   -0.02511    0.01552
 23 Pd    0.00384    0.00047    0.01496
 24 Pd    0.02899    0.02521    0.00325
 25 Pd   -0.01291    0.01905    0.00459
 26 Pd    0.01943   -0.02168   -0.01065
 27 Pd   -0.00187    0.00975   -0.00708
 28 Pd    0.01015    0.03139    0.02479
 29 Pd   -0.01954   -0.01536   -0.00865
 30 Pd   -0.01200    0.00293   -0.02983
 31 Pd   -0.00534   -0.00515    0.00446
 32 Au    0.02014   -0.00004    0.03478
 33 Pd    0.02035    0.00411   -0.02918
 34 Pd    0.00754    0.02507   -0.00721
 35 Au   -0.02644    0.01332   -0.03433
 36 Au    0.01262    0.00452   -0.01444
 37 Pd   -0.02190    0.00383   -0.01988
 38 Au   -0.01772   -0.02887    0.00633
 39 Au    0.01329    0.00554    0.00578
 40 Au    0.00425    0.02572   -0.01232
 41 Pd   -0.01523   -0.01960   -0.00900
 42 Pd   -0.01050    0.01376   -0.02479
 43 Pd   -0.02180   -0.02034    0.01605
 44 Pd    0.00278   -0.01645    0.02699
 45 Pd   -0.01252   -0.01048   -0.01836
 46 Pd   -0.02390   -0.02539   -0.03040
 47 Pd   -0.01652   -0.02300   -0.01392
 48 Au   -0.00137   -0.01676   -0.00444
 49 Pd    0.00423    0.00251   -0.03114
 50 Au   -0.01737   -0.00207   -0.01126
 51 Pd   -0.01858   -0.00748    0.00703
 52 Pd    0.00319   -0.00326    0.01077
 53 Pd    0.01233    0.00264   -0.00782
 54 Pd    0.00908    0.00808    0.01500
 55 Pd   -0.00231    0.00686   -0.03067
 56 Pd   -0.03194    0.00133   -0.02138
 57 Pd   -0.00347    0.03466    0.00424
 58 Pd   -0.02528   -0.01424    0.02745
 59 Pd    0.02664    0.02709    0.00392
 60 Pd   -0.01258    0.01804   -0.00026
 61 Pd    0.00862    0.00832    0.05084
 62 Au    0.00906    0.03603   -0.01130
 63 Pd    0.01427    0.02505    0.03337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.703984   -0.031137    9.839345    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.157129    2.462637    9.965035    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549128   -0.003046    9.984289    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935221    2.466020    9.991161    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.344354    3.280695   12.324105    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.957256    0.799420   12.323216    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546168    3.288929   12.346270    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.134170    0.802001   12.309986    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.545878    1.642696   14.646369    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948798    4.101405   14.679830    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356475    1.631660   14.667816    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.785051    4.116852   14.696591    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237787    4.930792   16.966071    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.778956    2.454604   17.001526    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.371803    4.916376   17.099528    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.940860    2.447902   16.961938    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.554761    4.915411   10.038964    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943657    7.349165   10.031775    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.341918    4.929422    9.979555    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795014    7.388115    9.988076    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.228370    8.192384   12.337292    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.793156    5.771886   12.318640    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.356786    8.193982   12.321422    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.934462    5.750158   12.365188    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367045    6.556978   14.673990    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.791141    8.995122   14.631981    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225715    6.558161   14.651652    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632655    9.003247   14.619938    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.352217   -0.018440   16.939547    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643603    7.375315   16.935805    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.541512   -0.000927   16.918972    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.811164    7.382338   16.947906    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.361312   -0.004409    9.844589    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.772049    2.460403    9.934963    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865780   -0.034279    9.968684    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.276670    2.428701    9.793435    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.720451    3.292557   12.305757    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292929    0.790919   12.299342    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.229863    3.287480   12.287030    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796257    0.778206   12.301119    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.228355    1.633495   14.699157    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647534    4.119187   14.660855    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.721026    1.638282   14.669796    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.127909    4.106767   14.657342    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520448    4.921378   16.963786    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129854    2.462297   16.952253    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711230    4.921374   16.960167    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.312806    2.487775   17.000202    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.194323    4.943511    9.797335    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623682    7.389837   10.010737    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.736821    4.950151    9.846256    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.140366    7.379626   10.042712    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550511    8.174066   12.357471    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125072    5.753535   12.345478    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045195    8.182412   12.328492    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.654643    5.766323   12.312778    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053510    6.551912   14.638487    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464636    8.980995   14.662668    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534483    6.549086   14.649715    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960537    8.990694   14.652863    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.723226   -0.012962   16.940927    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.947681    7.366469   16.964844    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.859341   -0.023376   17.122532    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107294    7.342860   16.957491    ( 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 18:49:15  -185.190979  -3.20
iter:   2 18:51:49  -185.940342  -3.14  -2.68
iter:   3 18:54:26  -185.113431  -3.42  -2.36
iter:   4 18:57:04  -185.018085  -4.34  -2.83
iter:   5 18:59:41  -185.014929c -5.01  -3.38
iter:   6 19:02:18  -185.013010c -5.30  -3.50
iter:   7 19:04:38  -185.012406c -5.44  -3.60
iter:   8 19:07:00  -185.011961c -5.87  -3.74
iter:   9 19:09:21  -185.011672c -6.30  -3.83
iter:  10 19:11:43  -185.012550c -6.30  -3.89
iter:  11 19:14:05  -185.011726c -6.18  -3.87
iter:  12 19:16:29  -185.011661c -6.68  -4.03c
iter:  13 19:18:51  -185.011775c -6.86  -4.17c
iter:  14 19:21:19  -185.011642c -7.13  -4.21c
iter:  15 19:23:38  -185.011597c -7.10  -4.26c
iter:  16 19:25:52  -185.011834c -7.18  -4.33c
iter:  17 19:27:57  -185.011591c -7.15  -4.30c
iter:  18 19:30:03  -185.011618c -7.07  -4.54c
iter:  19 19:32:12  -185.011638c -7.69c -4.71c

Converged after 19 iterations.

Dipole moment: (-29.752119, 1.201099, 0.047232) |e|*Ang

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

Kinetic:       -346.827238
Potential:      +71.955715
External:        +0.000000
XC:             +95.937234
Entropy (-ST):   -3.462914
Local:           -4.345892
--------------------------
Free energy:   -186.743095
Extrapolated:  -185.011638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45988    1.44580
  0   476     -0.43848    1.35614
  0   477     -0.43088    1.32250
  0   478     -0.41990    1.27249

  1   475     -0.38599    1.10957
  1   476     -0.37249    1.04247
  1   477     -0.35196    0.93993
  1   478     -0.33899    0.87564


Fermi level: -0.36399

No gap

Forces in eV/Ang:
  0 Au   -0.00656    0.00089    0.03773
  1 Pd   -0.00307    0.00577   -0.02275
  2 Pd    0.00273   -0.00611   -0.01767
  3 Pd    0.00803    0.01124    0.01618
  4 Au   -0.00481    0.00246    0.02909
  5 Pd   -0.00048   -0.00172   -0.00311
  6 Pd   -0.00215    0.00783    0.01455
  7 Au   -0.00367    0.00078    0.00076
  8 Pd    0.00568   -0.01324    0.00493
  9 Pd   -0.00914   -0.00315    0.01871
 10 Pd   -0.01101   -0.00856    0.00126
 11 Pd    0.00880   -0.00419   -0.00148
 12 Pd    0.00415   -0.01570   -0.00862
 13 Pd    0.01175    0.00095    0.00646
 14 Au    0.01404    0.00226   -0.02259
 15 Pd    0.01217   -0.01672    0.00020
 16 Pd   -0.00231    0.00400    0.02704
 17 Pd   -0.00581    0.01013    0.03034
 18 Pd    0.00179   -0.00680    0.02171
 19 Pd   -0.00273   -0.00840   -0.00053
 20 Pd    0.00848   -0.00149   -0.01447
 21 Au    0.00141    0.00227    0.02427
 22 Pd   -0.00826   -0.00085    0.02505
 23 Pd   -0.02157    0.00474    0.02165
 24 Pd   -0.00125    0.01465    0.00794
 25 Pd    0.00485    0.00813    0.00669
 26 Pd    0.00804    0.00320   -0.01094
 27 Pd   -0.00232    0.00343   -0.00248
 28 Pd    0.00348    0.01455    0.01387
 29 Pd   -0.00954   -0.00762   -0.01915
 30 Pd   -0.00797   -0.00357   -0.01996
 31 Pd   -0.00340    0.00109   -0.01025
 32 Au    0.00882   -0.00062    0.04751
 33 Pd    0.00179   -0.00030   -0.01362
 34 Pd    0.00154    0.00782   -0.00078
 35 Au   -0.01036    0.00255   -0.01736
 36 Au    0.02335    0.00225    0.00398
 37 Pd    0.01266   -0.02465    0.00594
 38 Au   -0.01320    0.01195    0.00371
 39 Au   -0.01599   -0.00849    0.00825
 40 Au    0.00175   -0.00159   -0.00533
 41 Pd    0.00670    0.00728   -0.01805
 42 Pd    0.00446   -0.00013   -0.02869
 43 Pd    0.00515   -0.00360    0.00349
 44 Pd    0.00077   -0.01253    0.00357
 45 Pd   -0.01090   -0.01341   -0.02628
 46 Pd   -0.01375   -0.00896   -0.04503
 47 Pd   -0.00865   -0.01870   -0.02465
 48 Au   -0.00704    0.00256    0.01820
 49 Pd    0.00608    0.00565   -0.02600
 50 Au   -0.00562    0.00467   -0.00009
 51 Pd   -0.00373   -0.00583   -0.00194
 52 Pd   -0.00108   -0.01333    0.01102
 53 Pd    0.02000    0.00753    0.01600
 54 Pd   -0.00266   -0.00717    0.02137
 55 Pd   -0.00438    0.01403   -0.00172
 56 Pd   -0.00350    0.00734   -0.00513
 57 Pd   -0.00776   -0.00154   -0.00185
 58 Pd   -0.00757   -0.00424    0.02119
 59 Pd    0.01312   -0.00630   -0.01256
 60 Pd   -0.00517    0.01800   -0.00283
 61 Pd    0.01034    0.00495    0.01237
 62 Au    0.00844    0.01515   -0.03486
 63 Pd    0.00076    0.01903   -0.00182

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    66.815    66.815   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    249.585   249.585   1.0% |
Hamiltonian:                                37.279     0.201   0.0% |
 Atomic:                                     9.025     7.261   0.0% |
  XC Correction:                             1.763     1.763   0.0% |
 Calculate atomic Hamiltonians:             20.565    20.565   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.115     0.115   0.0% |
 XC 3D grid:                                 7.368     7.368   0.0% |
LCAO initialization:                       247.356     0.573   0.0% |
 LCAO eigensolver:                          13.236     0.005   0.0% |
  Calculate projections:                     0.176     0.176   0.0% |
  DenseAtomicCorrection:                     0.089     0.089   0.0% |
  Distribute overlap matrix:                 0.557     0.557   0.0% |
  Orbital Layouts:                           0.916     0.916   0.0% |
  Potential matrix:                         11.404    11.404   0.0% |
  Sum over cells:                            0.090     0.090   0.0% |
 LCAO to grid:                             230.179   230.179   1.0% |
 Set positions (LCAO WFS):                   3.370     0.751   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.964     1.964   0.0% |
  ST tci:                                    0.544     0.544   0.0% |
  mktci:                                     0.109     0.109   0.0% |
PWDescriptor:                                0.877     0.877   0.0% |
Redistribute:                                0.091     0.091   0.0% |
SCF-cycle:                               23390.812   124.178   0.5% |
 Davidson:                               20682.266  3771.090  15.7% |-----|
  Apply H:                                1961.000  1923.915   8.0% |--|
   HMM T:                                   37.084    37.084   0.2% |
  Subspace diag:                          3536.898     0.048   0.0% |
   calc_h_matrix:                         2620.469   633.884   2.6% ||
    Apply H:                              1986.585  1938.871   8.0% |--|
     HMM T:                                 47.714    47.714   0.2% |
   diagonalize:                             60.634    60.634   0.3% |
   rotate_psi:                             855.748   855.748   3.6% ||
  calc. matrices:                         7689.224  3782.387  15.7% |-----|
   Apply H:                               3906.836  3832.545  15.9% |-----|
    HMM T:                                  74.291    74.291   0.3% |
  diagonalize:                            2187.148  2187.148   9.1% |---|
  rotate_psi:                             1536.906  1536.906   6.4% |--|
 Density:                                 1681.359     0.009   0.0% |
  Atomic density matrices:                   3.242     3.242   0.0% |
  Mix:                                     569.657   569.657   2.4% ||
  Multipole moments:                         0.174     0.174   0.0% |
  Pseudo density:                         1108.277  1108.268   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              835.811     3.930   0.0% |
  Atomic:                                  216.780   175.431   0.7% |
   XC Correction:                           41.349    41.349   0.2% |
  Calculate atomic Hamiltonians:           452.986   452.986   1.9% ||
  Communicate:                               0.043     0.043   0.0% |
  Poisson:                                   2.236     2.236   0.0% |
  XC 3D grid:                              159.836   159.836   0.7% |
 Orthonormalize:                            67.197     0.003   0.0% |
  calc_s_matrix:                            12.565    12.565   0.1% |
  inverse-cholesky:                          0.785     0.785   0.0% |
  projections:                              35.956    35.956   0.1% |
  rotate_psi_s:                             17.888    17.888   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      97.066    97.066   0.4% |
-------------------------------------------------------------------
Total:                                             24089.883 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 19:32:48 2023
