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

User:   lacmarco@node249.cluster
Date:   Mon Mar 27 12:26:45 2023
Arch:   x86_64
Pid:    71114
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: -13577760.494947

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.89 MiB
  Calculator: 1139.38 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1028.42 MiB
      Arrays psit_nG: 475.46 MiB
      Eigensolver: 529.22 MiB
      Projections: 4.93 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 63
Number of atomic orbitals: 717
Number of bands in calculation: 570
Number of valence electrons: 943
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Pd    Pd     PPd    Au     Au       
                                                            
            Au     Pd    APd    APd    Pd     Pd            
       Pd     Pd    PPd    PPd    Au     Pd                 
                          Pd     Pd     Pd     Pd           
               Pd    AAu    PPd    PPd    Pd                
                                                            
                Au    PPd    PPd    PPd    Pd               
           Pd    PPd    APd    PPd    Pd                    
                                                            
            Au     Pd     Pd     Pd                         
       Pd     Au     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

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 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 Au     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 Au    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 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 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 12:33:48  -234.407420
iter:   2 12:36:13  -218.534216  -1.33  -1.20
iter:   3 12:38:41  -238.449029  -1.22  -1.27
iter:   4 12:41:07  -200.759215  -1.06  -1.24
iter:   5 12:43:32  -194.019105  -0.86  -1.45
iter:   6 12:45:59  -186.268146  -1.94  -1.75
iter:   7 12:48:25  -183.571007  -2.27  -1.81
iter:   8 12:50:52  -182.942689  -2.09  -1.87
iter:   9 12:53:19  -184.448359  -2.27  -1.94
iter:  10 12:55:46  -181.361131  -2.63  -1.93
iter:  11 12:58:11  -181.290747  -2.95  -2.09
iter:  12 13:00:39  -181.176853c -3.03  -2.17
iter:  13 13:03:05  -181.110533c -3.17  -2.25
iter:  14 13:05:25  -181.124437c -3.47  -2.38
iter:  15 13:07:39  -181.674652  -3.30  -2.43
iter:  16 13:09:56  -180.979153  -3.52  -2.32
iter:  17 13:12:13  -180.913097  -3.50  -2.57
iter:  18 13:14:50  -180.869197c -4.01  -2.77
iter:  19 13:17:45  -180.854712c -4.02  -2.86
iter:  20 13:20:22  -180.853092c -4.55  -2.99
iter:  21 13:22:50  -180.876125c -4.37  -3.03
iter:  22 13:25:22  -180.848248c -4.83  -2.90
iter:  23 13:27:48  -180.844642c -4.74  -3.10
iter:  24 13:30:16  -180.843517c -5.06  -3.22
iter:  25 13:32:50  -180.842681c -5.04  -3.28
iter:  26 13:35:16  -180.842413c -5.53  -3.41
iter:  27 13:37:45  -180.842621c -5.71  -3.50
iter:  28 13:40:14  -180.846260c -5.46  -3.53
iter:  29 13:42:42  -180.841702c -5.59  -3.42
iter:  30 13:45:10  -180.841515c -5.94  -3.86
iter:  31 13:47:39  -180.841550c -6.52  -3.94
iter:  32 13:50:10  -180.841552c -6.42  -4.03c
iter:  33 13:52:41  -180.841374c -6.62  -4.11c
iter:  34 13:55:09  -180.841402c -6.63  -4.17c
iter:  35 13:57:36  -180.841239c -7.10  -4.24c
iter:  36 14:00:04  -180.841121c -7.26  -4.37c
iter:  37 14:02:30  -180.841090c -7.47c -4.48c

Converged after 37 iterations.

Dipole moment: (-31.148862, 2.359733, 0.082432) |e|*Ang

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

Kinetic:       -303.964818
Potential:      +37.949868
External:        +0.000000
XC:             +91.364542
Entropy (-ST):   -3.490228
Local:           -4.445569
--------------------------
Free energy:   -182.586203
Extrapolated:  -180.841090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50680    1.46970
  0   470     -0.48801    1.39336
  0   471     -0.48315    1.37259
  0   472     -0.44934    1.21880

  1   469     -0.45031    1.22340
  1   470     -0.43737    1.16112
  1   471     -0.41033    1.02735
  1   472     -0.39323    0.94193


Fermi level: -0.40486

No gap

Forces in eV/Ang:
  0 Au    0.09019   -0.16357   -0.47002
  1 Pd    0.21306   -0.06784   -0.13351
  2 Pd    0.13576    0.01458    0.11821
  3 Pd    0.04662   -0.10042    0.08700
  4 Pd   -0.05159   -0.06665   -0.07481
  5 Pd    0.06113    0.04681   -0.27927
  6 Pd    0.26760   -0.22006    0.00516
  7 Pd    0.13264   -0.14583    0.07706
  8 Au   -0.09013    0.22538    0.03319
  9 Pd    0.08488   -0.08235    0.19161
 10 Pd    0.10246    0.23438   -0.03315
 11 Au   -0.15828   -0.04369    0.35235
 12 Pd    0.02115    0.03549   -0.04430
 13 Pd   -0.09510   -0.11867   -0.08921
 14 Pd    0.01572   -0.01594   -0.08243
 15 Au    0.13001   -0.05315   -0.61739
 16 Pd    0.02570    0.01155    0.04306
 17 Pd    0.16907    0.00115    0.08531
 18 Pd    0.04812   -0.12073    0.08913
 19 Pd   -0.03304   -0.06480   -0.11290
 20 Pd    0.07702    0.03833   -0.21894
 21 Pd    0.03022    0.02823   -0.00895
 22 Pd    0.27801   -0.04104   -0.08341
 23 Au    0.12472   -0.06894    0.38141
 24 Pd   -0.19227   -0.02041   -0.07895
 25 Pd   -0.01850   -0.10053   -0.18147
 26 Au   -0.12246   -0.02660   -0.22429
 27 Pd    0.09674    0.24282    0.20149
 28 Au   -0.05572   -0.16709    0.63032
 29 Pd   -0.16527    0.07062    0.19076
 30 Pd   -0.05015    0.12466   -0.05296
 31 Pd    0.02469   -0.00755    0.14735
 32 Pd   -0.12650    0.01183    0.09801
 33 Pd   -0.21494   -0.11501    0.06695
 34 Au   -0.19453    0.09444   -0.63757
 35 Au   -0.00569   -0.08250    0.26478
 36 Pd   -0.18867   -0.20946    0.36909
 37 Pd   -0.18286    0.00022    0.01803
 38 Pd   -0.01378    0.05715   -0.12015
 39 Pd    0.01610   -0.05166   -0.17705
 40 Pd    0.05154    0.13950   -0.07236
 41 Pd   -0.04823   -0.14149   -0.06613
 42 Pd   -0.03032   -0.05885    0.24092
 43 Pd   -0.10433   -0.08342   -0.08054
 44 Pd    0.08117    0.05329    0.03405
 45 Pd    0.11251   -0.01155   -0.02767
 46 Au    0.00030   -0.00369    0.42882
 47 Pd   -0.07271    0.11844    0.06874
 48 Pd   -0.03314   -0.01025    0.11895
 49 Pd   -0.15768    0.15769   -0.21078
 50 Pd   -0.04281    0.21116   -0.04636
 51 Pd    0.10834    0.21723   -0.23261
 52 Au   -0.16607    0.21462   -0.00780
 53 Pd   -0.10223    0.09068   -0.27262
 54 Pd   -0.25113    0.15916    0.03164
 55 Pd   -0.14477   -0.30102   -0.04557
 56 Au    0.14686    0.24225   -0.01053
 57 Au    0.07434   -0.18153    0.26101
 58 Pd    0.17539    0.23561   -0.05372
 59 Pd    0.04039   -0.18012   -0.05077
 60 Pd    0.01551    0.17301    0.02118
 61 Pd    0.01518   -0.04601    0.06313
 62 Pd    0.08815   -0.07989    0.18435

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.711290   -0.016357    9.952998    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.142342    2.450588    9.986649    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.553377    0.001458   10.011821    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963227    2.447330   10.008700    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372170    3.269831   12.309352    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964678    0.823805   12.288905    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.566560    3.254490   12.317348    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.134300    0.804541   12.324539    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.530788    1.660786   14.636985    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.967053    4.087385   14.652826    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387575    1.661686   14.630351    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.780266    4.091251   14.668900    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216973    4.918293   16.946068    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786584    2.445505   16.941577    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960137    2.455778   16.942254    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.552801    4.909429    9.938261    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.961135    7.373271   10.004306    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.394237    4.914859   10.008531    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.800906    7.360044   10.008913    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.211555    8.184760   12.305543    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.803796    5.737701   12.294938    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380351    8.194064   12.315937    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.986366    5.729765   12.308492    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.389801    6.546098   14.671806    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.776867    9.008323   14.625770    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.213008    6.542939   14.615518    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.621376    9.007704   14.611236    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.387003    0.024282   16.970647    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.628050    7.355407   17.013530    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.523273    0.007062   16.969573    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.791078    7.384582   16.945202    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.379798   -0.000755   10.014735    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.783444    2.458555   10.009801    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.843249   -0.011501   10.006695    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.264055    2.466816    9.936243    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.701703    3.268246   12.343311    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.264641    0.798178   12.353741    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.196572    3.276518   12.318636    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.794716    0.824839   12.304818    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.216468    1.633082   14.615960    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.638776    4.109570   14.626429    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.697449    1.624100   14.627053    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.118004    4.089735   14.657758    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.529367    4.906402   16.942444    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.129153    2.462701   16.953902    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.713523    4.913589   16.947730    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.283537    2.457003   16.993379    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207587    4.926588   10.006874    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.630309    7.371091   10.011895    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.686504    4.930513    9.978922    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.116755    7.393232    9.995364    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.550634    8.212963   12.293572    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.104429    5.755330   12.316052    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.042164    8.200308   12.289571    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.608510    5.749784   12.319997    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.037910    6.522890   14.629108    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.485837    9.034589   14.632612    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.547235    6.534839   14.659766    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.976104    9.033925   14.628293    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.706311   -0.018012   16.945421    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.960116    7.389417   16.952616    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.866261   -0.004601   16.956810    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.129851    7.364127   16.968933    ( 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 14:06:04  -185.968360  -1.63
iter:   2 14:08:31  -192.979640  -1.80  -1.99
iter:   3 14:11:04  -183.862398  -2.13  -1.81
iter:   4 14:13:32  -181.500288  -2.90  -2.12
iter:   5 14:16:03  -181.304575  -3.25  -2.50
iter:   6 14:18:34  -181.165129c -3.55  -2.58
iter:   7 14:21:04  -181.122851c -3.53  -2.77
iter:   8 14:23:28  -181.112787c -3.90  -2.93
iter:   9 14:25:46  -181.108765c -4.50  -3.05
iter:  10 14:28:02  -181.109217c -4.88  -3.12
iter:  11 14:30:19  -181.112049c -4.90  -3.14
iter:  12 14:32:35  -181.101679c -4.87  -3.13
iter:  13 14:35:19  -181.102236c -5.11  -3.35
iter:  14 14:38:17  -181.101753c -5.44  -3.47
iter:  15 14:40:57  -181.101200c -5.75  -3.51
iter:  16 14:43:27  -181.101585c -5.71  -3.59
iter:  17 14:46:02  -181.102878c -5.72  -3.54
iter:  18 14:48:33  -181.100205c -5.87  -3.55
iter:  19 14:51:04  -181.100216c -6.18  -3.76
iter:  20 14:53:37  -181.100042c -6.25  -3.85
iter:  21 14:56:07  -181.100101c -6.22  -3.90
iter:  22 14:58:36  -181.100076c -6.33  -3.98
iter:  23 15:01:07  -181.100559c -6.45  -4.00c
iter:  24 15:03:36  -181.100067c -6.88  -3.96
iter:  25 15:06:07  -181.100160c -7.25  -4.16c
iter:  26 15:08:34  -181.100165c -7.08  -4.21c
iter:  27 15:11:06  -181.100273c -7.08  -4.28c
iter:  28 15:13:40  -181.100270c -7.38  -4.34c
iter:  29 15:16:14  -181.100429c -7.49c -4.39c

Converged after 29 iterations.

Dipole moment: (-32.788097, 3.807346, 0.084127) |e|*Ang

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

Kinetic:       -315.186236
Potential:      +47.276829
External:        +0.000000
XC:             +92.987463
Entropy (-ST):   -3.497733
Local:           -4.429619
--------------------------
Free energy:   -182.849295
Extrapolated:  -181.100429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51021    1.46234
  0   470     -0.49078    1.38261
  0   471     -0.48712    1.36690
  0   472     -0.45364    1.21408

  1   469     -0.45605    1.22551
  1   470     -0.43863    1.14144
  1   471     -0.41581    1.02827
  1   472     -0.40382    0.96834


Fermi level: -0.41015

No gap

Forces in eV/Ang:
  0 Au   -0.02102    0.03844   -0.18244
  1 Pd    0.01253   -0.01639    0.00695
  2 Pd    0.05590   -0.02886    0.03331
  3 Pd    0.04985   -0.02044   -0.03783
  4 Pd    0.02878    0.02264    0.04010
  5 Pd    0.05064   -0.00619   -0.00323
  6 Pd    0.04294    0.09241   -0.06991
  7 Pd   -0.01092   -0.08161   -0.06828
  8 Au    0.01788   -0.05883    0.01692
  9 Pd    0.04688    0.02186    0.07000
 10 Pd   -0.04385   -0.01456   -0.09171
 11 Au   -0.01732    0.04005    0.10546
 12 Pd    0.04085    0.00215   -0.02880
 13 Pd    0.01975   -0.09965   -0.01136
 14 Pd    0.00246   -0.03027   -0.01184
 15 Au    0.00225    0.00829   -0.23318
 16 Pd    0.01537   -0.02355    0.00541
 17 Pd    0.07342   -0.02467    0.00556
 18 Pd    0.02076   -0.02390    0.00633
 19 Pd   -0.05993    0.01046   -0.04257
 20 Pd   -0.03981   -0.03271    0.06211
 21 Pd    0.02131   -0.00895   -0.01821
 22 Pd    0.02034   -0.02575    0.01203
 23 Au   -0.00244   -0.06613    0.10633
 24 Pd    0.02638   -0.00690   -0.04382
 25 Pd   -0.01210    0.00654   -0.00209
 26 Au   -0.00153   -0.01111    0.08781
 27 Pd   -0.02841    0.03466    0.02702
 28 Au    0.00888    0.05148    0.25098
 29 Pd   -0.02422    0.00877    0.02178
 30 Pd    0.05914    0.08997    0.00210
 31 Pd    0.01220    0.00981   -0.01235
 32 Pd   -0.06137    0.01173    0.02231
 33 Pd   -0.02867    0.02790   -0.00057
 34 Au   -0.00559   -0.03177   -0.20739
 35 Au   -0.02470   -0.05861   -0.15698
 36 Pd    0.01684    0.02637   -0.13826
 37 Pd   -0.04007   -0.00035   -0.02249
 38 Pd   -0.05768    0.04392   -0.03879
 39 Pd    0.06256    0.13488    0.02867
 40 Pd   -0.07940   -0.06387    0.03949
 41 Pd   -0.04840    0.00126    0.11262
 42 Pd   -0.00236   -0.02429    0.01218
 43 Pd   -0.02975   -0.07013    0.05898
 44 Pd   -0.01569   -0.01959    0.06935
 45 Pd    0.02769   -0.02156    0.03823
 46 Au    0.00428   -0.01935    0.17304
 47 Pd   -0.00878    0.02112   -0.00267
 48 Pd   -0.02747    0.00138    0.00803
 49 Pd   -0.04195    0.03649   -0.02658
 50 Pd   -0.00596    0.03584   -0.07692
 51 Pd    0.02374   -0.03877    0.02351
 52 Au    0.10827   -0.01587   -0.12739
 53 Pd   -0.00987    0.08198   -0.01435
 54 Pd   -0.07898   -0.00827   -0.04751
 55 Pd   -0.05663    0.06594    0.07082
 56 Au   -0.04372   -0.08514   -0.01834
 57 Au    0.03277    0.05973   -0.06664
 58 Pd    0.02019   -0.06519    0.00861
 59 Pd    0.00789   -0.02464   -0.00291
 60 Pd   -0.02422    0.13773    0.04871
 61 Pd    0.03349   -0.00337    0.04421
 62 Pd   -0.01470    0.00949    0.05919

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.710244   -0.014423    9.925214    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.146949    2.447710    9.985447    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.561767   -0.001609   10.017377    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969598    2.443504   10.005692    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374677    3.271413   12.312800    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971354    0.823799   12.284369    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.575442    3.261724   12.309467    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.135037    0.793074   12.317917    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.531478    1.657453   14.639406    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.973656    4.088645   14.663655    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384112    1.663527   14.619416    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.775932    4.095159   14.686165    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221940    4.919068   16.942129    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787412    2.432390   16.938952    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960652    2.452094   16.939676    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.554998    4.909580    9.902501    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.963268    7.370763   10.005564    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.405118    4.912067   10.010437    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.803988    7.355521   10.010964    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.204240    8.184984   12.299011    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.800414    5.734550   12.298740    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.383228    8.193466   12.313730    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.992831    5.726221   12.308616    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.391385    6.537542   14.689603    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.776999    9.007233   14.619603    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.211354    6.542183   14.612572    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.619374    9.006042   14.617884    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.385213    0.031853   16.976730    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.628229    7.358773   17.051510    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.518049    0.009114   16.974900    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.797063    7.396685   16.944651    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.381556    0.000248   10.015529    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.774570    2.460068   10.013804    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.836776   -0.010042   10.007630    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.260515    2.464609    9.903118    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.698807    3.260343   12.329394    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.263742    0.798053   12.343512    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.189280    3.276482   12.316345    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.787944    0.830692   12.298608    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.223831    1.647665   14.616580    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630507    4.104381   14.629844    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.691219    1.622130   14.638886    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.117283    4.086091   14.662740    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.524423    4.897172   16.947956    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.128579    2.461267   16.962306    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.718355    4.910963   16.951669    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.284029    2.454745   17.019479    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.205502    4.930760   10.007596    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.626686    7.371095   10.014584    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.679374    4.937021    9.972750    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.115437    7.400464    9.985915    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.554954    8.211792   12.292776    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.114276    5.756728   12.301434    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.039513    8.210994   12.283868    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.595771    5.751219   12.315060    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.029302    6.525903   14.636490    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.483053    9.028513   14.630367    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.552075    6.538929   14.656076    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.981021    9.030022   14.628471    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.707812   -0.023506   16.944332    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.957590    7.407677   16.958477    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.870299   -0.005672   16.962786    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.129494    7.364015   16.978422    ( 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 15:19:53  -182.414188  -2.36
iter:   2 15:22:22  -184.265939  -2.41  -2.27
iter:   3 15:24:49  -182.165869  -2.69  -2.10
iter:   4 15:27:16  -181.218492  -3.56  -2.32
iter:   5 15:29:43  -181.174092  -4.09  -2.86
iter:   6 15:32:14  -181.162966c -4.49  -3.04
iter:   7 15:34:41  -181.160751c -4.51  -3.16
iter:   8 15:36:55  -181.154755c -4.73  -3.23
iter:   9 15:39:13  -181.153989c -5.23  -3.44
iter:  10 15:41:30  -181.155089c -5.77  -3.50
iter:  11 15:43:48  -181.153062c -5.48  -3.49
iter:  12 15:46:05  -181.153433c -5.76  -3.69
iter:  13 15:48:22  -181.153041c -5.82  -3.81
iter:  14 15:50:40  -181.152987c -6.28  -3.94
iter:  15 15:52:59  -181.152741c -6.53  -4.02c
iter:  16 15:56:01  -181.153194c -6.16  -4.13c
iter:  17 15:59:01  -181.152617c -6.70  -4.04c
iter:  18 16:01:30  -181.152661c -6.94  -4.23c
iter:  19 16:04:01  -181.152632c -7.38  -4.42c
iter:  20 16:06:31  -181.152668c -7.29  -4.48c
iter:  21 16:09:00  -181.152642c -7.57c -4.60c

Converged after 21 iterations.

Dipole moment: (-33.068788, 3.248276, 0.082522) |e|*Ang

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

Kinetic:       -319.557016
Potential:      +50.813405
External:        +0.000000
XC:             +93.851655
Entropy (-ST):   -3.495907
Local:           -4.512733
--------------------------
Free energy:   -182.900595
Extrapolated:  -181.152642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51332    1.45664
  0   470     -0.49511    1.38167
  0   471     -0.48943    1.35713
  0   472     -0.46027    1.22393

  1   469     -0.45914    1.21855
  1   470     -0.44153    1.13328
  1   471     -0.41967    1.02478
  1   472     -0.40802    0.96656


Fermi level: -0.41471

No gap

Forces in eV/Ang:
  0 Au   -0.00950    0.01654   -0.09785
  1 Pd   -0.01423    0.00465    0.00710
  2 Pd    0.00586   -0.01567   -0.02283
  3 Pd    0.01045    0.02052   -0.04905
  4 Pd    0.01096    0.04954    0.05882
  5 Pd   -0.02928    0.00647    0.07154
  6 Pd   -0.02766    0.07024   -0.03389
  7 Pd   -0.03603    0.02700   -0.04042
  8 Au   -0.02178   -0.03177   -0.04837
  9 Pd   -0.03235    0.01807    0.02619
 10 Pd   -0.00563   -0.06958   -0.03604
 11 Au    0.00384   -0.00008    0.03308
 12 Pd    0.05012    0.01358    0.02095
 13 Pd    0.03389   -0.06512    0.01344
 14 Pd    0.00241   -0.03179    0.01542
 15 Au    0.00059    0.00887   -0.12007
 16 Pd    0.01043   -0.01526    0.00139
 17 Pd    0.00052   -0.01256   -0.01130
 18 Pd   -0.01566    0.01701   -0.02629
 19 Pd    0.00050    0.00691    0.03889
 20 Pd   -0.04910   -0.02231    0.10611
 21 Pd   -0.01670   -0.01914   -0.02300
 22 Pd   -0.03135   -0.01151   -0.00219
 23 Au   -0.02703    0.00513    0.04393
 24 Pd    0.04019   -0.00784   -0.01850
 25 Pd    0.02589    0.04559    0.05888
 26 Au    0.00108   -0.03312    0.10150
 27 Pd   -0.02749   -0.02861   -0.01923
 28 Au    0.01971    0.05002    0.12476
 29 Pd    0.01493    0.00403    0.00747
 30 Pd    0.06814    0.04714    0.02920
 31 Pd    0.00281   -0.00285   -0.08151
 32 Pd    0.01057    0.01327   -0.02696
 33 Pd    0.02040    0.03299   -0.02156
 34 Au   -0.00314   -0.00212   -0.10585
 35 Au   -0.01329   -0.00159   -0.08564
 36 Pd    0.03314    0.04551   -0.13038
 37 Pd    0.03162   -0.00333   -0.03836
 38 Pd    0.02667   -0.00058    0.04753
 39 Pd    0.01200   -0.00250    0.03192
 40 Pd    0.00614   -0.04433    0.00171
 41 Pd   -0.00687    0.03851    0.03741
 42 Pd   -0.02009    0.01517   -0.09459
 43 Pd   -0.00639    0.00309    0.03445
 44 Pd   -0.02138   -0.03666    0.05981
 45 Pd   -0.01365   -0.00456    0.03446
 46 Au    0.00512   -0.00698    0.11958
 47 Pd    0.01434   -0.03474   -0.02952
 48 Pd    0.00364    0.00960   -0.03042
 49 Pd    0.00306   -0.00841    0.00152
 50 Pd    0.00346   -0.01411   -0.05559
 51 Pd   -0.00630   -0.03572    0.03270
 52 Au    0.01285   -0.04236   -0.05246
 53 Pd    0.01389   -0.02934    0.05347
 54 Pd    0.06436   -0.04431    0.01026
 55 Pd   -0.00196    0.03549    0.02076
 56 Au   -0.00929    0.00125    0.01945
 57 Au   -0.03364   -0.00121   -0.02041
 58 Pd   -0.03646   -0.02962   -0.02387
 59 Pd    0.01021    0.03088    0.02477
 60 Pd   -0.04248    0.05192    0.04965
 61 Pd   -0.00734    0.00634   -0.00597
 62 Pd   -0.01138    0.01391    0.00790

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.709239   -0.012685    9.895090    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.148706    2.446585    9.984775    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.567332   -0.005044   10.017400    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974190    2.444019    9.998044    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376852    3.278729   12.322175    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.970376    0.825173   12.290447    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.577492    3.273018   12.301283    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131262    0.790965   12.309950    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.527747    1.653466   14.633613    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.972413    4.091067   14.673720    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382787    1.656212   14.609305    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.773262    4.096366   14.701366    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.231539    4.921704   16.943170    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791862    2.416332   16.939027    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.961362    2.445762   16.940121    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.557176    4.910459    9.864477    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965915    7.367592   10.006680    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.411234    4.909080   10.010344    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.803403    7.355048   10.008767    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.200988    8.185500   12.300989    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792512    5.730322   12.313887    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382242    8.190669   12.309362    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.993435    5.722693   12.307587    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.389209    6.534128   14.706881    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.781200    9.005446   14.613620    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214301    6.547644   14.618341    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.617590    9.000254   14.633484    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.381321    0.032996   16.978258    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.630688    7.365983   17.091258    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.516575    0.011197   16.979935    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.809078    7.409741   16.948225    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.382920    0.000176   10.005240    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.771300    2.462748   10.012397    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.835136   -0.005645   10.005463    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.256819    2.464245    9.868086    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.695608    3.256091   12.313483    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.266515    0.802771   12.323512    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.189239    3.275980   12.309934    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.788931    0.833548   12.301921    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.228782    1.652859   14.619909    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.628457    4.097002   14.630848    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.687196    1.625678   14.648667    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.113761    4.086274   14.653115    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.520492    4.893050   16.954556    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.125944    2.455781   16.974866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.719374    4.909102   16.958102    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.284986    2.452753   17.051720    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.206082    4.928467   10.004189    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625421    7.372412   10.012315    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.675441    4.939914    9.968502    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.115010    7.403307    9.973429    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.556802    8.208044   12.295127    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.118721    5.753045   12.287622    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.039524    8.211934   12.286874    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.597660    5.746760   12.314812    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.024137    6.529616   14.642173    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.481875    9.028390   14.632197    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.549818    6.538790   14.653931    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.979301    9.026207   14.624553    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710299   -0.022886   16.947054    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.950453    7.424422   16.968379    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.871031   -0.005604   16.964954    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.128478    7.365282   16.985183    ( 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 16:12:37  -181.974443  -2.49
iter:   2 16:15:05  -183.152225  -2.57  -2.34
iter:   3 16:17:36  -182.090129  -2.84  -2.21
iter:   4 16:20:06  -181.214234  -3.69  -2.33
iter:   5 16:22:36  -181.198425  -4.38  -3.03
iter:   6 16:25:06  -181.193873c -4.53  -3.13
iter:   7 16:27:34  -181.190430c -4.83  -3.23
iter:   8 16:30:01  -181.187844c -4.95  -3.35
iter:   9 16:32:29  -181.187555c -5.51  -3.49
iter:  10 16:34:58  -181.189010c -5.71  -3.52
iter:  11 16:37:28  -181.186904c -5.54  -3.52
iter:  12 16:39:59  -181.186528c -5.84  -3.79
iter:  13 16:42:29  -181.186555c -6.06  -3.85
iter:  14 16:44:58  -181.186390c -6.48  -3.97
iter:  15 16:47:31  -181.186152c -6.61  -4.06c
iter:  16 16:50:01  -181.186591c -6.59  -4.11c
iter:  17 16:52:31  -181.186120c -6.64  -4.00
iter:  18 16:55:00  -181.186041c -7.08  -4.31c
iter:  19 16:57:28  -181.186059c -7.22  -4.37c
iter:  20 16:59:49  -181.186052c -7.06  -4.44c
iter:  21 17:02:06  -181.186008c -7.49c -4.56c

Converged after 21 iterations.

Dipole moment: (-33.272502, 2.784593, 0.082889) |e|*Ang

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

Kinetic:       -326.149456
Potential:      +56.286441
External:        +0.000000
XC:             +94.935433
Entropy (-ST):   -3.488199
Local:           -4.514326
--------------------------
Free energy:   -182.930107
Extrapolated:  -181.186008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51551    1.45011
  0   470     -0.49982    1.38540
  0   471     -0.49129    1.34850
  0   472     -0.46584    1.23219

  1   469     -0.46154    1.21175
  1   470     -0.44409    1.12704
  1   471     -0.42217    1.01816
  1   472     -0.41072    0.96093


Fermi level: -0.41854

No gap

Forces in eV/Ang:
  0 Au    0.00683   -0.00538   -0.02154
  1 Pd   -0.00489    0.01057   -0.02411
  2 Pd   -0.01389    0.00591   -0.01786
  3 Pd   -0.00908    0.02074    0.00011
  4 Pd   -0.00817    0.00583    0.02380
  5 Pd   -0.02740    0.00283    0.01065
  6 Pd   -0.02376    0.01862   -0.03608
  7 Pd   -0.04543    0.04005   -0.03235
  8 Au   -0.03371    0.02844   -0.01490
  9 Pd   -0.05443   -0.02093    0.01146
 10 Pd   -0.00493   -0.01375    0.02899
 11 Au    0.02477   -0.02678    0.00876
 12 Pd    0.05083    0.01410    0.03174
 13 Pd    0.02425   -0.02571    0.01376
 14 Pd   -0.00832   -0.02763   -0.00788
 15 Au   -0.00361    0.00451   -0.02451
 16 Pd   -0.00303    0.00188   -0.00859
 17 Pd   -0.02456    0.00554    0.00202
 18 Pd   -0.01219    0.00623    0.00213
 19 Pd    0.03405   -0.02103    0.03453
 20 Pd    0.01883    0.01238    0.05331
 21 Pd   -0.01858    0.00335   -0.01896
 22 Pd   -0.05232    0.00570   -0.01308
 23 Au   -0.02902    0.04968    0.02682
 24 Pd   -0.03013    0.00801    0.00096
 25 Pd    0.02409   -0.00688    0.07172
 26 Au    0.01133   -0.02158    0.05347
 27 Pd   -0.00752   -0.04101   -0.00141
 28 Au    0.03806    0.00737    0.03924
 29 Pd    0.02138    0.02380    0.00930
 30 Pd    0.03268    0.01811    0.03235
 31 Pd   -0.00083    0.00018   -0.01955
 32 Pd    0.02340   -0.00397   -0.01824
 33 Pd    0.02031    0.00339   -0.01663
 34 Au    0.01203    0.01225   -0.04267
 35 Au   -0.01429    0.00434   -0.02015
 36 Pd    0.02867    0.00975   -0.05645
 37 Pd    0.03511    0.00091   -0.01495
 38 Pd    0.03117   -0.02279    0.00819
 39 Pd    0.02042   -0.03991    0.01278
 40 Pd    0.02950   -0.01465    0.00868
 41 Pd   -0.00576    0.02115   -0.01540
 42 Pd   -0.01873    0.00802   -0.04563
 43 Pd   -0.01809    0.01941   -0.00641
 44 Pd    0.00215   -0.00278   -0.00495
 45 Pd   -0.01022    0.00500   -0.00120
 46 Au   -0.00142    0.00541    0.03814
 47 Pd    0.00584   -0.00922   -0.00029
 48 Pd    0.01027    0.00047   -0.00474
 49 Pd    0.02098   -0.01943   -0.02330
 50 Pd    0.01286   -0.01866   -0.01558
 51 Pd   -0.02497   -0.00530   -0.00951
 52 Au   -0.01055   -0.01148   -0.02816
 53 Pd    0.01068   -0.03734    0.02837
 54 Pd    0.03832   -0.01501    0.02497
 55 Pd    0.01916   -0.01470    0.02502
 56 Au    0.01131    0.00352    0.02570
 57 Au   -0.04778   -0.02359    0.02495
 58 Pd   -0.00303    0.02016   -0.03572
 59 Pd   -0.00037    0.03250    0.00517
 60 Pd   -0.02612    0.00108    0.02125
 61 Pd   -0.01254    0.01104   -0.01288
 62 Pd   -0.01377    0.00207   -0.01124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.709821   -0.012767    9.878928    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.149590    2.447136    9.980868    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.568559   -0.005634   10.016206    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975363    2.446130    9.995776    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376693    3.281464   12.328291    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967817    0.825913   12.292075    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.576767    3.279538   12.292683    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124314    0.793502   12.302257    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.522260    1.656034   14.630788    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.966002    4.088873   14.680084    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.381130    1.653249   14.608719    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.775073    4.093689   14.710028    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.241911    4.924469   16.946964    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796358    2.406196   16.940331    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.960477    2.439659   16.938485    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.557740    4.911276    9.844281    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.966563    7.366613   10.006032    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.411656    4.908587   10.011092    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.802273    7.354732   10.009098    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.203425    8.182657   12.304761    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792726    5.730466   12.325388    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380066    8.190410   12.305240    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.987860    5.721902   12.305479    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.385099    6.538425   14.718681    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.777773    9.005919   14.611016    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.217963    6.547644   14.628904    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.618247    8.995552   14.645724    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.379089    0.029341   16.979892    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.636572    7.369217   17.114399    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.517974    0.015507   16.983678    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.817601    7.417927   16.953399    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.383510    0.000398   10.000503    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.771821    2.463126   10.010475    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.836036   -0.003968   10.002905    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.256756    2.465481    9.846563    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.692254    3.253965   12.304303    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.270806    0.804989   12.309214    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.192421    3.275989   12.305925    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.792041    0.832306   12.302355    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.234368    1.651544   14.622433    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630384    4.092288   14.632975    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.684096    1.628891   14.651202    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.110167    4.086599   14.645853    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.515915    4.892779   16.956258    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.125602    2.453902   16.978821    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.719310    4.908809   16.960199    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.285106    2.452575   17.070283    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.206517    4.927669   10.003606    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.625765    7.372763   10.011829    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.675828    4.939376    9.962767    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.116398    7.403069    9.966369    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.554737    8.206390   12.293949    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.120237    5.751095   12.277406    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.040365    8.209302   12.290059    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.600477    5.744105   12.317214    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.023684    6.528785   14.648521    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.482715    9.027732   14.635715    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.543723    6.536188   14.656369    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.979709    9.027533   14.618660    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.711159   -0.019531   16.948105    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.944661    7.432417   16.974858    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.870326   -0.004310   16.964982    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.126314    7.365763   16.987327    ( 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 17:05:22  -181.658432  -2.77
iter:   2 17:07:54  -181.963022  -2.87  -2.47
iter:   3 17:10:53  -181.876195c -3.14  -2.41
iter:   4 17:13:45  -181.207340  -3.88  -2.37
iter:   5 17:16:16  -181.203771  -4.71  -3.22
iter:   6 17:18:45  -181.199562c -4.81  -3.28
iter:   7 17:21:12  -181.197273c -5.01  -3.39
iter:   8 17:23:41  -181.197139c -5.46  -3.57
iter:   9 17:26:09  -181.196756c -6.01  -3.64
iter:  10 17:28:35  -181.199414c -5.60  -3.71
iter:  11 17:30:59  -181.196845c -5.85  -3.56
iter:  12 17:33:25  -181.196588c -6.25  -3.83
iter:  13 17:35:51  -181.196536c -6.59  -4.05c
iter:  14 17:38:20  -181.196494c -6.89  -4.05c
iter:  15 17:40:52  -181.196408c -6.91  -4.13c
iter:  16 17:43:23  -181.196449c -6.78  -4.19c
iter:  17 17:45:54  -181.196264c -6.72  -4.19c
iter:  18 17:48:25  -181.196288c -6.85  -4.09c
iter:  19 17:50:56  -181.196267c -7.56c -4.51c

Converged after 19 iterations.

Dipole moment: (-33.952267, 2.420185, 0.084559) |e|*Ang

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

Kinetic:       -329.880991
Potential:      +59.392853
External:        +0.000000
XC:             +95.556942
Entropy (-ST):   -3.484539
Local:           -4.522801
--------------------------
Free energy:   -182.938536
Extrapolated:  -181.196267

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51749    1.44661
  0   470     -0.50357    1.38918
  0   471     -0.49326    1.34462
  0   472     -0.46904    1.23380

  1   469     -0.46411    1.21036
  1   470     -0.44641    1.12442
  1   471     -0.42407    1.01333
  1   472     -0.41312    0.95864


Fermi level: -0.42140

No gap

Forces in eV/Ang:
  0 Au    0.01089   -0.01090    0.00729
  1 Pd   -0.00205    0.00822   -0.04333
  2 Pd   -0.01522    0.00514   -0.00799
  3 Pd   -0.00411    0.01197    0.01433
  4 Pd    0.00115   -0.01119    0.00289
  5 Pd   -0.01899   -0.01341    0.00466
  6 Pd   -0.02139   -0.01909   -0.01794
  7 Pd   -0.00675    0.01510   -0.01204
  8 Au   -0.02023   -0.00816   -0.03391
  9 Pd   -0.00743    0.00400   -0.02183
 10 Pd    0.00283   -0.00170    0.02682
 11 Au   -0.00490   -0.00100   -0.01194
 12 Pd    0.03019    0.00554    0.03283
 13 Pd    0.00885    0.00645    0.01476
 14 Pd   -0.00397   -0.00836    0.00125
 15 Au    0.00079    0.00208    0.00896
 16 Pd   -0.00673    0.00834   -0.01872
 17 Pd   -0.02130    0.01111    0.02078
 18 Pd   -0.00002   -0.00194    0.01847
 19 Pd    0.02752    0.00001    0.03483
 20 Pd    0.01332    0.01593    0.02466
 21 Pd   -0.00490   -0.00101   -0.01220
 22 Pd   -0.01895    0.01656    0.01075
 23 Au   -0.01495   -0.00466   -0.01097
 24 Pd   -0.00649    0.02004    0.00107
 25 Pd    0.00017   -0.01721    0.05632
 26 Au   -0.01410    0.00969   -0.00753
 27 Pd    0.00998   -0.02681    0.01963
 28 Au    0.01700   -0.00692    0.00595
 29 Pd    0.01116    0.01306    0.00240
 30 Pd    0.01225    0.00536    0.02454
 31 Pd   -0.00439   -0.00136    0.01683
 32 Pd    0.01965   -0.00649   -0.00224
 33 Pd    0.01517   -0.00706   -0.02004
 34 Au    0.01026    0.01014   -0.00762
 35 Au   -0.00617    0.02106    0.00163
 36 Pd    0.00038   -0.00711   -0.01687
 37 Pd    0.01106   -0.00825    0.00157
 38 Pd    0.01156   -0.01643    0.00289
 39 Pd    0.00446   -0.03856   -0.01666
 40 Pd    0.02382   -0.00488    0.00554
 41 Pd   -0.00464    0.01282   -0.03383
 42 Pd   -0.02025    0.00333   -0.02635
 43 Pd   -0.01157    0.01312   -0.00711
 44 Pd    0.00135    0.02189   -0.02540
 45 Pd   -0.00067   -0.00373   -0.00397
 46 Au    0.00385    0.00740   -0.00676
 47 Pd   -0.00306    0.00637    0.01702
 48 Pd    0.01136   -0.00169    0.00802
 49 Pd    0.01649   -0.01401   -0.03225
 50 Pd    0.00467   -0.00690   -0.00368
 51 Pd   -0.02456    0.00878   -0.01053
 52 Au   -0.02674    0.00138    0.00196
 53 Pd    0.00393   -0.01563    0.01899
 54 Pd    0.02458   -0.00015    0.02259
 55 Pd    0.01578   -0.02402   -0.00171
 56 Au    0.01272    0.01065   -0.00557
 57 Au   -0.01020   -0.00809    0.00331
 58 Pd   -0.01408    0.01807   -0.02548
 59 Pd   -0.00880    0.02139   -0.00841
 60 Pd   -0.00955   -0.01742    0.00132
 61 Pd    0.00122    0.00362   -0.00851
 62 Pd   -0.00146   -0.00048    0.00302

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.711131   -0.013794    9.874850    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.149520    2.448222    9.974599    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.567273   -0.005350   10.015080    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.975465    2.448057    9.996694    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377036    3.280934   12.330476    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.965127    0.824339   12.293207    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.574060    3.279503   12.287847    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121637    0.795515   12.298354    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.518559    1.655073   14.625920    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963806    4.089058   14.679280    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.380725    1.652066   14.611296    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.774845    4.093230   14.711196    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.248503    4.925833   16.951833    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798755    2.403891   16.942472    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.959776    2.436920   16.938215    ( 0.0000,  0.0000,  0.0000)
  15 Au     6.557927    4.911824    9.839144    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.965975    7.367246   10.003539    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.409517    4.909684   10.013878    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.802115    7.354311   10.011486    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.207062    8.182089   12.309822    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.794102    5.732240   12.331857    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.379056    8.190131   12.302579    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.984132    5.723627   12.306453    ( 0.0000,  0.0000,  0.0000)
  23 Au     9.382139    6.538432   14.720721    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.776443    9.008511   14.610243    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.218799    6.545603   14.638628    ( 0.0000,  0.0000,  0.0000)
  26 Au    13.616680    8.995560   14.648502    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.379546    0.025204   16.982836    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.640221    7.369597   17.122238    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.519632    0.018212   16.984942    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.821668    7.421168   16.957784    ( 0.0000,  0.0000,  0.0000)
  31 Pd     9.383175    0.000352   10.001276    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.774050    2.462486   10.009827    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.838074   -0.004180    9.999722    ( 0.0000,  0.0000,  0.0000)
  34 Au     2.258085    2.466780    9.839225    ( 0.0000,  0.0000,  0.0000)
  35 Au     3.690493    3.255729   12.301014    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.272113    0.804943   12.302426    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.194398    3.274948   12.304971    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.793852    0.830225   12.302634    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.236710    1.647360   14.621251    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633256    4.089997   14.634498    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.682445    1.631376   14.648408    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.106744    4.086960   14.640710    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.513199    4.893910   16.956251    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.125525    2.456020   16.977085    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.719345    4.908119   16.960508    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.285653    2.453323   17.074970    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.206218    4.928351   10.005537    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.627100    7.372655   10.012702    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.677776    4.937662    9.957251    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.117298    7.402288    9.963658    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.551264    8.206696   12.292643    ( 0.0000,  0.0000,  0.0000)
  52 Au     5.118094    5.750559   12.274273    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.041049    8.207226   12.293275    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.603845    5.743287   12.320284    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.025228    6.526202   14.650364    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.484128    9.028191   14.635742    ( 0.0000,  0.0000,  0.0000)
  57 Au     6.541157    6.535061   14.656755    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.978071    9.029527   14.614117    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.710300   -0.016105   16.947318    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.941868    7.433065   16.976941    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.870538   -0.003542   16.964198    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.125457    7.365933   16.988556    ( 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 17:54:35  -181.394035  -3.26
iter:   2 17:57:05  -182.938013  -2.98  -2.67
iter:   3 17:59:35  -181.249587  -3.32  -2.21
iter:   4 18:02:04  -181.203523  -4.44  -2.98
iter:   5 18:04:40  -181.202983c -5.07  -3.48
iter:   6 18:07:12  -181.201349c -5.45  -3.51
iter:   7 18:09:43  -181.200928c -5.48  -3.65
iter:   8 18:12:12  -181.200662c -5.88  -3.83
iter:   9 18:14:43  -181.200849c -6.31  -3.91
iter:  10 18:17:09  -181.200374c -6.38  -3.96
iter:  11 18:19:25  -181.200531c -6.33  -4.04c
iter:  12 18:21:41  -181.200331c -6.88  -4.28c
iter:  13 18:24:02  -181.200397c -7.11  -4.35c
iter:  14 18:26:26  -181.200296c -7.12  -4.43c
iter:  15 18:29:27  -181.200353c -7.28  -4.60c
iter:  16 18:32:33  -181.200230c -7.46c -4.55c

Converged after 16 iterations.

Dipole moment: (-34.390291, 2.373324, 0.082486) |e|*Ang

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

Kinetic:       -330.643916
Potential:      +59.981611
External:        +0.000000
XC:             +95.723463
Entropy (-ST):   -3.483163
Local:           -4.519806
--------------------------
Free energy:   -182.941812
Extrapolated:  -181.200230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51815    1.44507
  0   470     -0.50523    1.39181
  0   471     -0.49408    1.34362
  0   472     -0.46985    1.23269

  1   469     -0.46502    1.20971
  1   470     -0.44747    1.12449
  1   471     -0.42501    1.01284
  1   472     -0.41421    0.95884


Fermi level: -0.42245

No gap

Forces in eV/Ang:
  0 Au    0.00636   -0.00212    0.00480
  1 Pd   -0.00644    0.00292   -0.03390
  2 Pd   -0.00845   -0.00008    0.00176
  3 Pd    0.00148    0.00259    0.01487
  4 Pd   -0.00301   -0.01490   -0.00764
  5 Pd    0.00433   -0.00370   -0.00680
  6 Pd   -0.01032   -0.01810    0.00206
  7 Pd   -0.00020    0.00045   -0.00832
  8 Au   -0.00033    0.01398   -0.00259
  9 Pd   -0.01059   -0.01445   -0.02695
 10 Pd    0.00423    0.00325    0.02771
 11 Au    0.01377   -0.01446    0.00796
 12 Pd    0.00425   -0.00902    0.02359
 13 Pd    0.00109    0.01641    0.00275
 14 Pd   -0.00500    0.00019   -0.00810
 15 Au    0.00102    0.00475    0.01884
 16 Pd   -0.00871    0.00627   -0.01236
 17 Pd   -0.01051    0.00678    0.03219
 18 Pd    0.00790   -0.00053    0.02618
 19 Pd   -0.00083   -0.00252    0.01653
 20 Pd    0.01189    0.00880   -0.00314
 21 Pd    0.00091    0.00167    0.00452
 22 Pd   -0.00291    0.00825    0.00466
 23 Au    0.00697    0.01636    0.00273
 24 Pd   -0.01439   -0.00621    0.01263
 25 Pd   -0.00251   -0.00503    0.02593
 26 Au    0.00585   -0.00188    0.00514
 27 Pd    0.01365   -0.00867    0.01179
 28 Au    0.00685    0.00052   -0.00323
 29 Pd    0.00182    0.00182   -0.00270
 30 Pd   -0.01011    0.00471    0.00668
 31 Pd   -0.00187   -0.00251    0.03054
 32 Pd    0.01072   -0.00319    0.00862
 33 Pd    0.00801   -0.00501   -0.01799
 34 Au    0.00838    0.00251    0.00311
 35 Au   -0.00099    0.00554   -0.01124
 36 Pd   -0.00562   -0.00696    0.00706
 37 Pd   -0.00259   -0.00492    0.01403
 38 Pd   -0.00757    0.00051   -0.00373
 39 Pd   -0.01430   -0.00001   -0.01126
 40 Pd   -0.01156    0.00202    0.00525
 41 Pd   -0.00171   -0.00493   -0.02956
 42 Pd    0.01204   -0.00307    0.00081
 43 Pd   -0.00389    0.00536   -0.01177
 44 Pd    0.00529    0.01597   -0.03317
 45 Pd    0.00579   -0.00106    0.00445
 46 Au    0.00325   -0.00035   -0.01713
 47 Pd    0.00009    0.00528    0.02831
 48 Pd    0.00858   -0.00242    0.01974
 49 Pd    0.00735   -0.00390   -0.01817
 50 Pd   -0.00142   -0.00208    0.00798
 51 Pd   -0.00472    0.00366   -0.01529
 52 Au   -0.00975    0.00440   -0.00010
 53 Pd    0.00081   -0.00119    0.00733
 54 Pd   -0.00626    0.00531    0.01570
 55 Pd    0.00053    0.00360    0.00202
 56 Au   -0.01408   -0.00126    0.00935
 57 Au   -0.00265    0.00369    0.00279
 58 Pd    0.00404   -0.00329   -0.00242
 59 Pd   -0.00594    0.00514   -0.01607
 60 Pd    0.00782   -0.01319   -0.01543
 61 Pd    0.00690   -0.00033   -0.00277
 62 Pd    0.00412    0.00084    0.00335

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    46.135    46.135   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    242.240   242.240   1.1% |
Hamiltonian:                                35.496     0.114   0.0% |
 Atomic:                                    11.755    10.073   0.0% |
  XC Correction:                             1.681     1.681   0.0% |
 Calculate atomic Hamiltonians:             17.111    17.111   0.1% |
 Communicate:                                0.048     0.048   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 6.405     6.405   0.0% |
LCAO initialization:                       229.778     0.311   0.0% |
 LCAO eigensolver:                          10.177     0.003   0.0% |
  Calculate projections:                     0.077     0.077   0.0% |
  DenseAtomicCorrection:                     0.072     0.072   0.0% |
  Distribute overlap matrix:                 3.659     3.659   0.0% |
  Orbital Layouts:                           0.787     0.787   0.0% |
  Potential matrix:                          5.517     5.517   0.0% |
  Sum over cells:                            0.063     0.063   0.0% |
 LCAO to grid:                             216.724   216.724   1.0% |
 Set positions (LCAO WFS):                   2.566     1.466   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.835     0.835   0.0% |
  ST tci:                                    0.213     0.213   0.0% |
  mktci:                                     0.049     0.049   0.0% |
PWDescriptor:                                0.974     0.974   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                               21347.589   862.362   3.9% |-|
 Davidson:                               18499.205  4000.022  18.2% |------|
  Apply H:                                1440.108  1417.803   6.4% |--|
   HMM T:                                   22.305    22.305   0.1% |
  Subspace diag:                          2944.742     0.041   0.0% |
   calc_h_matrix:                         1964.646   585.134   2.7% ||
    Apply H:                              1379.512  1356.330   6.2% |-|
     HMM T:                                 23.182    23.182   0.1% |
   diagonalize:                             74.665    74.665   0.3% |
   rotate_psi:                             905.391   905.391   4.1% |-|
  calc. matrices:                         6524.589  3688.415  16.8% |------|
   Apply H:                               2836.174  2791.199  12.7% |----|
    HMM T:                                  44.975    44.975   0.2% |
  diagonalize:                            1768.133  1768.133   8.0% |--|
  rotate_psi:                             1821.609  1821.609   8.3% |--|
 Density:                                 1258.096     0.008   0.0% |
  Atomic density matrices:                   3.605     3.605   0.0% |
  Mix:                                     472.597   472.597   2.1% ||
  Multipole moments:                         0.186     0.186   0.0% |
  Pseudo density:                          781.700   781.692   3.6% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              655.503     2.685   0.0% |
  Atomic:                                  107.854    66.716   0.3% |
   XC Correction:                           41.138    41.138   0.2% |
  Calculate atomic Hamiltonians:           394.393   394.393   1.8% ||
  Communicate:                               0.619     0.619   0.0% |
  Poisson:                                   1.390     1.390   0.0% |
  XC 3D grid:                              148.563   148.563   0.7% |
 Orthonormalize:                            72.423     0.003   0.0% |
  calc_s_matrix:                            12.364    12.364   0.1% |
  inverse-cholesky:                          1.068     1.068   0.0% |
  projections:                              39.400    39.400   0.2% |
  rotate_psi_s:                             19.589    19.589   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      95.744    95.744   0.4% |
-------------------------------------------------------------------
Total:                                             21998.009 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:33:23 2023
