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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 12:41:59 2023
Arch:   x86_64
Pid:    82969
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -13198383.377742

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.34 MiB
  Calculator: 1144.94 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: 1033.97 MiB
      Arrays psit_nG: 477.96 MiB
      Eigensolver: 532.25 MiB
      Projections: 4.96 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: 720
Number of bands in calculation: 573
Number of valence electrons: 948
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Au               
                 Pd     Pd    Pd     PAu    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Au            
       Au     Pd    PPd    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    APd    APd    Pd                
                                                            
                Pd    PPd    APd    PAu    Au               
           Pd    PPd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Au    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 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     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 Pd    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 Au     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 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     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 Au    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 Au    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 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  48 Au    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 Pd     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 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd     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 Au     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 12:49:00  -236.388448
iter:   2 12:51:14  -219.277447  -1.29  -1.20
iter:   3 12:53:37  -206.038782  -1.44  -1.27
iter:   4 12:56:02  -210.478315  -0.65  -1.34
iter:   5 12:58:26  -191.184858  -1.37  -1.56
iter:   6 13:00:44  -185.051978  -1.99  -1.77
iter:   7 13:03:06  -183.768852  -2.36  -1.85
iter:   8 13:05:33  -182.776239  -2.17  -1.93
iter:   9 13:08:00  -182.754129  -2.56  -2.04
iter:  10 13:10:15  -182.608852c -2.92  -2.08
iter:  11 13:12:37  -182.418044c -3.09  -2.16
iter:  12 13:15:04  -182.096838  -3.17  -2.21
iter:  13 13:17:32  -181.988179c -3.24  -2.37
iter:  14 13:19:55  -181.836966c -3.26  -2.45
iter:  15 13:22:16  -181.837752c -3.67  -2.61
iter:  16 13:24:41  -181.800027c -3.79  -2.59
iter:  17 13:27:06  -181.747034c -3.88  -2.70
iter:  18 13:29:31  -181.712101c -4.15  -2.82
iter:  19 13:31:58  -181.707084c -4.49  -3.04
iter:  20 13:34:24  -181.703344c -4.58  -3.11
iter:  21 13:36:50  -181.708122c -4.69  -3.23
iter:  22 13:39:17  -181.705909c -4.72  -3.23
iter:  23 13:41:43  -181.699831c -5.39  -3.28
iter:  24 13:44:10  -181.700571c -5.71  -3.49
iter:  25 13:46:37  -181.699370c -5.89  -3.52
iter:  26 13:49:04  -181.698958c -5.85  -3.64
iter:  27 13:51:31  -181.698869c -5.69  -3.75
iter:  28 13:53:59  -181.698943c -6.52  -3.85
iter:  29 13:56:27  -181.698793c -6.37  -3.86
iter:  30 13:58:52  -181.698900c -6.56  -3.88
iter:  31 14:01:19  -181.698688c -6.52  -3.96
iter:  32 14:03:37  -181.698667c -6.77  -4.08c
iter:  33 14:06:05  -181.698601c -6.89  -4.14c
iter:  34 14:08:44  -181.698668c -6.81  -4.23c
iter:  35 14:11:24  -181.698528c -7.07  -4.26c
iter:  36 14:14:55  -181.698595c -7.29  -4.21c
iter:  37 14:17:36  -181.698541c -7.34  -4.37c
iter:  38 14:20:24  -181.698565c -7.56c -4.49c

Converged after 38 iterations.

Dipole moment: (-29.013777, -0.022382, 0.061877) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -303.322992
Potential:      +31.304020
External:        +0.000000
XC:             +96.796195
Entropy (-ST):   -3.606458
Local:           -4.672559
--------------------------
Free energy:   -183.501794
Extrapolated:  -181.698565

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50342    1.40583
  0   473     -0.49033    1.34974
  0   474     -0.48115    1.30882
  0   475     -0.46406    1.22960

  1   472     -0.44482    1.13673
  1   473     -0.43102    1.06847
  1   474     -0.41604    0.99370
  1   475     -0.40177    0.92249


Fermi level: -0.41730

No gap

Forces in eV/Ang:
  0 Pd    0.07475    0.10785    0.11537
  1 Pd    0.00530   -0.00622    0.14951
  2 Pd   -0.22247    0.12911    0.09531
  3 Pd   -0.05025    0.11452    0.08755
  4 Pd   -0.19714   -0.29774    0.13827
  5 Pd   -0.11959    0.10682    0.24342
  6 Pd   -0.11493   -0.17364    0.01110
  7 Pd    0.00296    0.00527    0.10171
  8 Pd    0.01067    0.02126   -0.05984
  9 Pd    0.09566   -0.03139    0.32749
 10 Pd   -0.03604    0.08082   -0.03950
 11 Pd   -0.48851   -0.06118    0.33548
 12 Au   -0.35250   -0.11668    0.46777
 13 Pd   -0.08583   -0.03791   -0.20946
 14 Pd   -0.06071   -0.08896   -0.27401
 15 Pd   -0.13802   -0.17136   -0.03271
 16 Au   -0.00576    0.15269   -0.61815
 17 Pd   -0.09106   -0.21752   -0.22245
 18 Pd   -0.05193    0.21888   -0.12135
 19 Pd   -0.08949    0.24817    0.24343
 20 Au   -0.04828    0.28278    0.27431
 21 Pd    0.12463    0.39591    0.18706
 22 Au   -0.23566   -0.19083    0.26169
 23 Pd   -0.03924   -0.03235    0.44898
 24 Pd   -0.03182    0.00661   -0.04303
 25 Pd   -0.38197    0.25700   -0.16745
 26 Pd   -0.10155    0.29341   -0.23962
 27 Pd   -0.07343    0.15394   -0.07476
 28 Au   -0.02529    0.25981    0.64749
 29 Pd   -0.07313    0.11220   -0.09808
 30 Pd   -0.17871    0.18399   -0.18949
 31 Au    0.10390    0.18915   -0.44396
 32 Pd   -0.09028   -0.06472   -0.07742
 33 Pd    0.07850    0.09795    0.07297
 34 Pd    0.16413   -0.17772   -0.03543
 35 Pd    0.28704   -0.07890   -0.07970
 36 Pd    0.10403   -0.13669    0.09342
 37 Au    0.01297   -0.46187   -0.01003
 38 Pd    0.00277   -0.07914    0.23777
 39 Pd   -0.11358   -0.12223   -0.04481
 40 Au    0.15194   -0.26402   -0.03715
 41 Pd    0.13921   -0.16307   -0.08904
 42 Pd    0.27934   -0.15963   -0.05666
 43 Pd   -0.04285   -0.02206   -0.26015
 44 Pd    0.04181    0.00585   -0.11801
 45 Pd    0.31754   -0.16211    0.20853
 46 Pd    0.11289   -0.08103    0.06148
 47 Au    0.01952   -0.09637   -0.80613
 48 Au    0.01421    0.00445   -0.46827
 49 Pd    0.25112   -0.11456    0.06230
 50 Pd    0.04708   -0.11273    0.03894
 51 Pd   -0.14509    0.22409    0.24976
 52 Pd   -0.07449   -0.08559   -0.07495
 53 Pd    0.11016    0.03796    0.21692
 54 Pd    0.29302    0.12636    0.06424
 55 Au    0.30751    0.13247   -0.23573
 56 Pd    0.00360    0.08833   -0.20583
 57 Pd    0.16676   -0.02045    0.09432
 58 Pd    0.11461   -0.06029   -0.20961
 59 Pd    0.16080   -0.02479   -0.12077
 60 Pd    0.00768   -0.03618   -0.27294
 61 Au   -0.01399   -0.00727    0.42767
 62 Pd    0.15486   -0.08047    0.05889

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709746    0.010785   10.011537    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121566    2.456750   10.014951    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517553    0.012911   10.009531    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953540    2.468824   10.008755    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357615    3.246722   12.330659    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946606    0.829806   12.341174    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.528308    3.259132   12.317943    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121332    0.819651   12.327004    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540867    1.640374   14.627681    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.968131    4.092481   14.666414    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373725    1.646330   14.629715    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.747243    4.089502   14.667213    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.179608    4.903076   16.997275    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787511    2.453581   16.929551    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.952494    2.448476   16.923096    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.525999    4.897608    9.996729    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.957989    7.387385    9.938185    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.368223    4.892993    9.977755    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.790901    7.394005    9.987865    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.205909    8.216057   12.341175    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.791266    5.762146   12.344264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.389793    8.230831   12.335539    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.934999    5.714785   12.343001    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.373406    6.549757   14.678563    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.792911    9.011025   14.629362    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.176662    6.578692   14.616921    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.623468    9.039705   14.609703    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.369986    0.015394   16.943022    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.631094    7.398097   17.015247    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.532487    0.011220   16.940690    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.778223    7.390515   16.931548    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.387719    0.018915    9.955604    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.787066    2.450901    9.992258    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.872593    0.009795   10.007297    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.299920    2.439600    9.996457    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.730975    3.268606   12.308863    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.293911    0.805455   12.326175    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.216156    3.230309   12.315830    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.796371    0.811210   12.340610    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.203501    1.626025   14.629184    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.648816    4.069219   14.629950    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.716193    1.621941   14.624761    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.148970    4.079657   14.627999    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.535515    4.912538   16.924483    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.125217    2.457957   16.938697    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.734025    4.898533   16.971350    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.294796    2.449269   16.956646    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.216811    4.905107    9.919387    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.635044    7.372561    9.953173    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.727384    4.903288   10.006230    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.125745    7.360843   10.003894    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.525292    8.213649   12.341809    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.113587    5.725309   12.309338    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.063403    8.195036   12.338525    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.662924    5.746504   12.323257    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.083138    6.566239   14.610092    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.471511    9.019197   14.613082    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.556477    6.550948   14.643097    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.970026    9.004335   14.612704    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.718352   -0.002479   16.938421    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.959333    7.368498   16.923203    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.863344   -0.000727   16.993264    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.136522    7.364069   16.956386    ( 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 14:25:00  -196.436848  -1.33
iter:   2 14:27:38  -208.787690  -1.31  -1.75
iter:   3 14:30:23  -188.478647  -1.77  -1.65
iter:   4 14:33:03  -183.804797  -2.42  -1.95
iter:   5 14:35:44  -182.651695  -2.86  -2.22
iter:   6 14:38:19  -182.328717  -3.25  -2.38
iter:   7 14:40:59  -182.194308c -3.28  -2.52
iter:   8 14:43:41  -182.126460c -3.79  -2.63
iter:   9 14:46:35  -182.098452c -3.68  -2.78
iter:  10 14:49:15  -182.091183c -4.11  -2.93
iter:  11 14:52:05  -182.095375c -4.69  -3.04
iter:  12 14:54:49  -182.091075c -4.89  -3.03
iter:  13 14:57:29  -182.085892c -4.87  -3.07
iter:  14 15:00:20  -182.082835c -4.75  -3.17
iter:  15 15:03:09  -182.081498c -5.07  -3.27
iter:  16 15:05:51  -182.081233c -5.48  -3.38
iter:  17 15:08:30  -182.081605c -5.58  -3.40
iter:  18 15:11:10  -182.083484c -5.45  -3.46
iter:  19 15:14:09  -182.080502c -5.42  -3.34
iter:  20 15:16:53  -182.079523c -5.71  -3.61
iter:  21 15:19:34  -182.079449c -5.98  -3.70
iter:  22 15:22:26  -182.079279c -6.26  -3.79
iter:  23 15:25:21  -182.079850c -5.99  -3.84
iter:  24 15:28:08  -182.079375c -6.33  -3.84
iter:  25 15:31:21  -182.079451c -6.55  -3.90
iter:  26 15:34:06  -182.079367c -6.85  -3.99
iter:  27 15:37:01  -182.079508c -6.93  -4.04c
iter:  28 15:39:46  -182.079452c -6.82  -4.11c
iter:  29 15:42:48  -182.079689c -7.04  -4.17c
iter:  30 15:45:28  -182.079544c -7.15  -4.18c
iter:  31 15:48:09  -182.079642c -7.44c -4.20c

Converged after 31 iterations.

Dipole moment: (-29.790681, -3.748459, 0.066406) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -325.544012
Potential:      +50.853816
External:        +0.000000
XC:             +99.014848
Entropy (-ST):   -3.607522
Local:           -4.600533
--------------------------
Free energy:   -183.883403
Extrapolated:  -182.079642

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.50757    1.39945
  0   473     -0.49483    1.34459
  0   474     -0.48483    1.29978
  0   475     -0.46792    1.22102

  1   472     -0.44829    1.12589
  1   473     -0.43706    1.07031
  1   474     -0.42398    1.00502
  1   475     -0.41203    0.94531


Fermi level: -0.42298

No gap

Forces in eV/Ang:
  0 Pd    0.02750    0.06113    0.06468
  1 Pd    0.01601   -0.03664    0.04225
  2 Pd   -0.02678    0.07270    0.10978
  3 Pd   -0.05178    0.01410    0.06775
  4 Pd   -0.03077   -0.01670    0.05362
  5 Pd    0.00110   -0.00745   -0.06594
  6 Pd   -0.01097   -0.07491    0.03750
  7 Pd    0.02491    0.04350    0.06648
  8 Pd   -0.01629    0.01638   -0.01975
  9 Pd    0.03803   -0.00737    0.19477
 10 Pd   -0.03245   -0.01608   -0.00953
 11 Pd   -0.11499    0.03068    0.14968
 12 Au   -0.04975    0.05040    0.11260
 13 Pd   -0.03480   -0.06437   -0.09538
 14 Pd   -0.04249   -0.04351   -0.14689
 15 Pd    0.00207   -0.04604    0.00350
 16 Au    0.00995   -0.01139   -0.13718
 17 Pd   -0.03537   -0.02869    0.03293
 18 Pd   -0.02438    0.04536    0.01167
 19 Pd    0.07358    0.10570   -0.08096
 20 Au   -0.00595   -0.10819   -0.14602
 21 Pd   -0.06834    0.00342   -0.02665
 22 Au    0.00237    0.05975   -0.05793
 23 Pd   -0.08495   -0.06660    0.20342
 24 Pd   -0.02084    0.06959    0.03154
 25 Pd    0.09080    0.00511    0.19980
 26 Pd   -0.02149    0.03853    0.06678
 27 Pd   -0.01918    0.03817   -0.11499
 28 Au    0.00425   -0.01391    0.15937
 29 Pd   -0.04353    0.05655   -0.09600
 30 Pd   -0.02952    0.10277   -0.05430
 31 Au   -0.02510    0.02712   -0.12551
 32 Pd   -0.01406   -0.00100   -0.01777
 33 Pd    0.03644    0.04995    0.10020
 34 Pd    0.08243   -0.06455   -0.00936
 35 Pd    0.05772   -0.06325   -0.00639
 36 Pd    0.07744   -0.03256    0.04470
 37 Au   -0.03498    0.12520   -0.11294
 38 Pd   -0.11825   -0.07628   -0.02221
 39 Pd   -0.00155   -0.10770    0.12676
 40 Au   -0.04127    0.06261    0.11181
 41 Pd    0.05207   -0.09278   -0.02711
 42 Pd    0.11345   -0.04528   -0.05497
 43 Pd    0.01841   -0.02032   -0.11320
 44 Pd    0.02269   -0.01803   -0.08681
 45 Pd    0.03494   -0.00432    0.00292
 46 Pd    0.04979   -0.05392   -0.00068
 47 Au   -0.00772   -0.04620   -0.23117
 48 Au   -0.00033    0.04784   -0.14870
 49 Pd    0.04374   -0.06335    0.01019
 50 Pd    0.02927   -0.00435    0.08409
 51 Pd    0.05905   -0.03916   -0.02892
 52 Pd    0.06860   -0.04344   -0.04258
 53 Pd   -0.05683    0.12792   -0.19723
 54 Pd   -0.07236   -0.02669   -0.13739
 55 Au   -0.06412   -0.01080    0.26451
 56 Pd    0.05248    0.08353    0.15780
 57 Pd    0.05818    0.01455    0.01518
 58 Pd   -0.00866    0.01262    0.05016
 59 Pd    0.02908    0.00180   -0.09748
 60 Pd   -0.01135    0.02665   -0.10837
 61 Au    0.02010   -0.03161    0.15843
 62 Pd    0.02914   -0.00420   -0.00609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714188    0.019670   10.020959    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123504    2.452414   10.022361    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.510694    0.023492   10.023821    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946710    2.472392   10.018062    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.350723    3.239751   12.339193    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944708    0.830755   12.337683    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.525094    3.247541   12.322461    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124259    0.824762   12.336402    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539167    1.642626   14.624387    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.974143    4.091098   14.694450    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369368    1.645842   14.627945    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.725692    4.092008   14.690178    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.167893    4.906919   17.018199    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782039    2.445506   16.914991    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.946560    2.441945   16.901495    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.523901    4.889389    9.996578    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.959040    7.388656    9.911876    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.362596    4.885996    9.977790    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.787206    7.402949    9.987156    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.212889    8.232464   12.335950    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.789761    5.754444   12.332050    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.384012    8.237931   12.335630    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.931281    5.718452   12.340745    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.362933    6.541519   14.709655    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789966    9.019172   14.632276    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.180676    6.583635   14.637154    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.619267    9.049123   14.613355    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.366528    0.022408   16.928478    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.631156    7.400891   17.044615    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526223    0.019650   16.927945    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.771788    7.405498   16.922069    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.386581    0.025250    9.933594    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.783913    2.449689    9.988895    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.878129    0.017221   10.020103    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.312218    2.429136    9.994776    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.742501    3.259967   12.306775    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.304615    0.799381   12.332919    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.212337    3.236942   12.302620    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.782765    0.801062   12.342072    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.201398    1.611519   14.643061    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.646625    4.071976   14.642230    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.724563    1.608466   14.620123    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.166801    4.071726   14.620692    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536915    4.909818   16.907006    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.128545    2.455974   16.926675    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.743438    4.895289   16.975220    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.302457    2.441672   16.957609    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.216250    4.898140    9.879041    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.635246    7.378160    9.928072    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.736687    4.894033   10.008462    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.129922    7.358431   10.014264    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.529652    8.212923   12.342700    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.120246    5.718843   12.303152    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.058707    8.210449   12.319426    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.659533    5.745562   12.308481    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.080942    6.567236   14.636641    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.477632    9.030338   14.627816    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.566019    6.552281   14.646448    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.970968    9.004770   14.614945    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.724434   -0.002692   16.925120    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.958153    7.370963   16.906068    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.865428   -0.004501   17.018801    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.142510    7.362221   16.956680    ( 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 15:52:14  -185.888119  -1.96
iter:   2 15:54:51  -194.117393  -1.83  -2.05
iter:   3 15:57:32  -183.752869  -2.26  -1.83
iter:   4 16:00:17  -182.395445  -3.07  -2.24
iter:   5 16:03:31  -182.231499  -3.56  -2.64
iter:   6 16:06:59  -182.178940c -4.01  -2.79
iter:   7 16:10:09  -182.164622c -4.27  -2.96
iter:   8 16:12:55  -182.153562c -4.27  -3.03
iter:   9 16:15:41  -182.156005c -4.55  -3.19
iter:  10 16:18:30  -182.151208c -4.93  -3.19
iter:  11 16:21:34  -182.149679c -5.32  -3.30
iter:  12 16:24:19  -182.148346c -5.52  -3.38
iter:  13 16:27:22  -182.147973c -5.50  -3.46
iter:  14 16:30:08  -182.147269c -5.38  -3.56
iter:  15 16:32:51  -182.147319c -5.98  -3.60
iter:  16 16:35:43  -182.147227c -6.02  -3.68
iter:  17 16:38:22  -182.146971c -6.12  -3.63
iter:  18 16:41:29  -182.146920c -5.95  -3.78
iter:  19 16:44:45  -182.146608c -6.15  -3.81
iter:  20 16:47:27  -182.146559c -6.39  -3.98
iter:  21 16:50:07  -182.146875c -6.31  -4.04c
iter:  22 16:52:52  -182.146546c -6.72  -4.11c
iter:  23 16:55:35  -182.146632c -6.84  -4.15c
iter:  24 16:58:31  -182.146602c -7.04  -4.28c
iter:  25 17:01:58  -182.146606c -7.46c -4.36c

Converged after 25 iterations.

Dipole moment: (-30.088632, -5.912059, 0.071375) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -326.438567
Potential:      +51.452723
External:        +0.000000
XC:             +99.311849
Entropy (-ST):   -3.604064
Local:           -4.670579
--------------------------
Free energy:   -183.948638
Extrapolated:  -182.146606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51221    1.40098
  0   473     -0.49869    1.34274
  0   474     -0.48557    1.28360
  0   475     -0.46991    1.21011

  1   472     -0.45181    1.12218
  1   473     -0.44205    1.07386
  1   474     -0.42898    1.00863
  1   475     -0.41862    0.95684


Fermi level: -0.42725

No gap

Forces in eV/Ang:
  0 Pd    0.01189    0.00264    0.01045
  1 Pd    0.02114   -0.02279   -0.04064
  2 Pd    0.02477    0.03099    0.02453
  3 Pd   -0.01831   -0.00737    0.01706
  4 Pd    0.00608    0.06649    0.04424
  5 Pd    0.03647   -0.01067   -0.07847
  6 Pd    0.08807    0.02909    0.04393
  7 Pd    0.02444   -0.01410    0.04048
  8 Pd    0.01657   -0.00564   -0.05718
  9 Pd    0.03432    0.04600    0.00382
 10 Pd   -0.01214   -0.03334   -0.07681
 11 Pd    0.05761    0.06104    0.02663
 12 Au    0.00856    0.02178    0.05590
 13 Pd    0.00686   -0.03440    0.00862
 14 Pd   -0.01841   -0.03642    0.00380
 15 Pd    0.04166   -0.00426   -0.01503
 16 Au    0.01087   -0.02219   -0.05139
 17 Pd   -0.01617    0.01159    0.04485
 18 Pd    0.00057   -0.00833    0.02343
 19 Pd    0.01594   -0.07205   -0.04231
 20 Au    0.02126   -0.00944   -0.00929
 21 Pd   -0.01146   -0.14129   -0.02305
 22 Au    0.07691    0.02344   -0.03168
 23 Pd    0.04084   -0.08196   -0.03719
 24 Pd    0.01354   -0.04610   -0.06618
 25 Pd    0.06923   -0.03617    0.05580
 26 Pd    0.02491   -0.07605    0.04805
 27 Pd   -0.01326   -0.02644   -0.03143
 28 Au   -0.00062   -0.01269    0.10053
 29 Pd   -0.00007    0.00549   -0.01413
 30 Pd    0.02732    0.05851    0.04570
 31 Au   -0.02567    0.00410   -0.09892
 32 Pd    0.00304    0.01134   -0.00785
 33 Pd    0.00863    0.01627    0.07209
 34 Pd    0.01832    0.00031   -0.00692
 35 Pd   -0.09311    0.01196    0.07635
 36 Pd   -0.05257    0.07117    0.05578
 37 Au    0.00304    0.05370    0.02784
 38 Pd   -0.01814    0.01535   -0.03484
 39 Pd    0.04871    0.03547   -0.00184
 40 Au   -0.06607    0.01521    0.00256
 41 Pd   -0.05038    0.06013   -0.00518
 42 Pd   -0.04017    0.03531   -0.06251
 43 Pd    0.00695    0.00038    0.01078
 44 Pd   -0.00976    0.00648   -0.02784
 45 Pd   -0.02822   -0.00790    0.00001
 46 Pd    0.01536   -0.01176   -0.01112
 47 Au    0.01255   -0.00034   -0.12176
 48 Au   -0.01746   -0.00339   -0.08322
 49 Pd   -0.03314   -0.01975   -0.02207
 50 Pd    0.01815    0.02209    0.03942
 51 Pd    0.03410   -0.05572   -0.02749
 52 Pd   -0.02586    0.03162    0.08713
 53 Pd   -0.04089   -0.02717   -0.04147
 54 Pd   -0.05710    0.00119   -0.05337
 55 Au   -0.05391    0.02555   -0.00684
 56 Pd    0.00739   -0.04521    0.07847
 57 Pd   -0.06888    0.02232   -0.08071
 58 Pd   -0.04447    0.00927    0.05123
 59 Pd   -0.03742    0.02212    0.00118
 60 Pd   -0.02636    0.04245    0.04994
 61 Au    0.02658   -0.02003    0.13431
 62 Pd    0.00482    0.01793    0.03841

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716862    0.022505   10.024826    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126361    2.448787   10.020139    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.511013    0.029989   10.030376    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.942823    2.472839   10.022542    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.349032    3.244449   12.346710    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947907    0.830170   12.328911    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533769    3.247369   12.328517    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127716    0.824443   12.343578    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540647    1.642617   14.616971    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.979786    4.095803   14.702845    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366823    1.642276   14.618773    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.725179    4.099236   14.699926    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.164757    4.909877   17.031198    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.781174    2.439559   16.911679    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.942842    2.435965   16.895704    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.527568    4.886309    9.994742    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.960492    7.387021    9.897542    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.359097    4.884825    9.982033    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.786189    7.404965    9.989179    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.216051    8.229259   12.330806    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.791606    5.752520   12.329018    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381767    8.225236   12.333735    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.938155    5.721291   12.337578    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.364824    6.530225   14.714631    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.790654    9.016011   14.625419    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.188049    6.581696   14.647722    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.620677    9.043933   14.618772    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.363944    0.021696   16.921162    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.631012    7.401070   17.065300    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.524435    0.022710   16.922921    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.772652    7.416340   16.924214    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.383798    0.027917    9.915596    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.783167    2.450436    9.986925    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.880719    0.021194   10.031544    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.317837    2.426000    9.993468    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.735889    3.258929   12.314536    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.301695    0.805392   12.341135    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.211796    3.242929   12.302495    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.777440    0.800037   12.339368    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.205940    1.611537   14.646064    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.639233    4.073413   14.645366    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.721446    1.611351   14.618101    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.167622    4.073189   14.611716    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.537881    4.909123   16.903048    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.128407    2.456239   16.920220    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.743688    4.893041   16.976901    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.306437    2.438223   16.956815    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.217589    4.896069    9.852751    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.633390    7.379155    9.910997    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.736125    4.889168   10.006753    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.133136    7.359920   10.021334    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.534015    8.207301   12.340724    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.118703    5.720511   12.311143    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.053377    8.211282   12.310916    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.653354    5.745914   12.299144    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.075463    6.570810   14.641484    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.479959    9.028292   14.639451    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.561212    6.555033   14.638557    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.966623    9.005701   14.620483    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.722290   -0.000354   16.921595    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.954941    7.376186   16.906533    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.868861   -0.007686   17.041559    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.145052    7.363496   16.961263    ( 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 17:06:12  -182.332059  -2.76
iter:   2 17:08:53  -183.037887  -3.13  -2.71
iter:   3 17:11:36  -182.265212  -3.42  -2.34
iter:   4 17:14:17  -182.181968  -4.30  -2.82
iter:   5 17:17:04  -182.179678c -4.82  -3.26
iter:   6 17:19:55  -182.177675c -5.10  -3.33
iter:   7 17:23:09  -182.176179c -5.00  -3.43
iter:   8 17:26:46  -182.175874c -5.35  -3.61
iter:   9 17:29:38  -182.175667c -5.75  -3.71
iter:  10 17:32:23  -182.175389c -5.75  -3.80
iter:  11 17:35:07  -182.175405c -5.99  -3.97
iter:  12 17:37:54  -182.175375c -6.30  -4.05c
iter:  13 17:40:43  -182.175361c -6.60  -3.96
iter:  14 17:43:34  -182.175105c -6.81  -4.14c
iter:  15 17:46:58  -182.175088c -6.83  -4.24c
iter:  16 17:49:42  -182.175021c -6.91  -4.39c
iter:  17 17:52:24  -182.175002c -7.29  -4.54c
iter:  18 17:55:08  -182.174993c -7.57c -4.62c

Converged after 18 iterations.

Dipole moment: (-30.180993, -7.039683, 0.074290) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -328.234977
Potential:      +52.875225
External:        +0.000000
XC:             +99.666790
Entropy (-ST):   -3.596137
Local:           -4.683962
--------------------------
Free energy:   -183.973062
Extrapolated:  -182.174993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51571    1.40608
  0   473     -0.50060    1.34112
  0   474     -0.48576    1.27397
  0   475     -0.47088    1.20385

  1   472     -0.45316    1.11763
  1   473     -0.44357    1.07011
  1   474     -0.43099    1.00731
  1   475     -0.42122    0.95850


Fermi level: -0.42953

No gap

Forces in eV/Ang:
  0 Pd   -0.00444   -0.02756    0.02582
  1 Pd    0.00430    0.01693    0.00192
  2 Pd    0.02616   -0.01959   -0.01735
  3 Pd    0.01997    0.00309   -0.01196
  4 Pd    0.05451    0.05195    0.00985
  5 Pd    0.04467   -0.04218   -0.03551
  6 Pd    0.02775    0.06868   -0.00711
  7 Pd   -0.01720   -0.02873   -0.00432
  8 Pd    0.02123   -0.01863   -0.03136
  9 Pd    0.00220    0.03539   -0.04101
 10 Pd    0.02610   -0.01602   -0.04825
 11 Pd    0.09473    0.01019   -0.00511
 12 Au    0.02424   -0.00154    0.03524
 13 Pd    0.02650   -0.02768    0.01614
 14 Pd   -0.00149   -0.02604    0.02288
 15 Pd    0.00551    0.01889    0.01589
 16 Au    0.00586   -0.00255   -0.02329
 17 Pd    0.02383    0.01076    0.01597
 18 Pd    0.01394   -0.02761    0.00132
 19 Pd    0.00602   -0.09125   -0.00977
 20 Au    0.06850   -0.00682    0.01086
 21 Pd   -0.01157   -0.05312   -0.00725
 22 Au    0.01219    0.00291   -0.01753
 23 Pd    0.04043    0.00217   -0.04694
 24 Pd   -0.00427   -0.06321   -0.05402
 25 Pd    0.03102   -0.02731   -0.00085
 26 Pd    0.01219   -0.06954   -0.01313
 27 Pd    0.00907   -0.03149    0.01327
 28 Au    0.00800   -0.01688    0.06336
 29 Pd    0.00048   -0.01416   -0.00229
 30 Pd    0.03072    0.03113    0.03647
 31 Au    0.00210   -0.01447   -0.05944
 32 Pd    0.00723    0.02090    0.01082
 33 Pd   -0.00568   -0.00714    0.04030
 34 Pd   -0.01574    0.02951    0.00928
 35 Pd   -0.03950    0.04047    0.01057
 36 Pd   -0.03808    0.00986    0.02632
 37 Au   -0.03156    0.02917   -0.00358
 38 Pd    0.01772    0.01486   -0.01534
 39 Pd   -0.01703    0.02579   -0.00220
 40 Au   -0.03670    0.04520    0.00885
 41 Pd   -0.02727    0.05243    0.01322
 42 Pd   -0.07185    0.05110   -0.00421
 43 Pd   -0.01051    0.01642    0.01700
 44 Pd   -0.01148    0.01750   -0.01980
 45 Pd   -0.03579    0.00573   -0.01779
 46 Pd   -0.01850    0.01654    0.00442
 47 Au   -0.00381    0.00214   -0.04967
 48 Au   -0.00363   -0.01239   -0.04790
 49 Pd   -0.01700    0.00968    0.00398
 50 Pd   -0.00564    0.00858    0.01741
 51 Pd    0.00314   -0.00370   -0.00458
 52 Pd   -0.03510    0.00999    0.01922
 53 Pd   -0.01140   -0.03841    0.00460
 54 Pd   -0.02569    0.01236   -0.02960
 55 Au   -0.05068    0.00480   -0.02758
 56 Pd    0.01136   -0.02728   -0.00721
 57 Pd   -0.04595    0.00575   -0.03568
 58 Pd   -0.01909   -0.01314    0.01649
 59 Pd   -0.02553    0.02179    0.01087
 60 Pd   -0.01233    0.01275    0.04085
 61 Au   -0.00636    0.02177    0.07811
 62 Pd   -0.02104   -0.00305    0.03460

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717740    0.020555   10.031383    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128305    2.449437   10.020601    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.514220    0.030786   10.032068    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943510    2.473913   10.023608    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.355783    3.253145   12.352029    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955594    0.823671   12.319796    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.540678    3.256139   12.330246    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126768    0.820702   12.346772    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544142    1.640105   14.609137    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.982942    4.102658   14.703443    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369257    1.638470   14.607962    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.736509    4.103749   14.705717    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.165814    4.911298   17.043906    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.784140    2.432128   16.910984    ( 0.0000,  0.0000,  0.0000)
  14 Pd     7.940479    2.429010   16.894180    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.529486    4.886983    9.996478    ( 0.0000,  0.0000,  0.0000)
  16 Au     7.962049    7.386155    9.885475    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.360694    4.885149    9.986076    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.787435    7.402670    9.990061    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.219115    8.216509   12.326639    ( 0.0000,  0.0000,  0.0000)
  20 Au    10.802428    5.749589   12.327731    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.378346    8.213467   12.331885    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.942053    5.723352   12.333355    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.370161    6.525358   14.713477    ( 0.0000,  0.0000,  0.0000)
  24 Pd    10.789859    9.006465   14.615225    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.196121    6.577450   14.654301    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.622482    9.032749   14.619357    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.363936    0.017597   16.918537    ( 0.0000,  0.0000,  0.0000)
  28 Au    13.632189    7.398856   17.086116    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.523020    0.022798   16.919029    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.776784    7.426950   16.929251    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.382909    0.027490    9.897275    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.783591    2.453722    9.987417    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.881530    0.022538   10.043500    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.319124    2.427947    9.994180    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.729032    3.263495   12.318662    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.296346    0.808252   12.348962    ( 0.0000,  0.0000,  0.0000)
  37 Au    12.206293    3.250627   12.300061    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.776297    0.800529   12.336176    ( 0.0000,  0.0000,  0.0000)
  39 Pd    12.204756    1.613462   14.648777    ( 0.0000,  0.0000,  0.0000)
  40 Au    13.630657    4.081266   14.649568    ( 0.0000,  0.0000,  0.0000)
  41 Pd     3.717316    1.618493   14.618763    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.159433    4.080395   14.606860    ( 0.0000,  0.0000,  0.0000)
  43 Pd     6.536855    4.910982   16.901864    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.127071    2.458698   16.913281    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.739544    4.892721   16.975263    ( 0.0000,  0.0000,  0.0000)
  46 Pd     2.306093    2.438457   16.957304    ( 0.0000,  0.0000,  0.0000)
  47 Au    12.217407    4.894716    9.830526    ( 0.0000,  0.0000,  0.0000)
  48 Au    13.632197    7.378424    9.894329    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.734543    4.887640   10.007025    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.134001    7.361464   10.027937    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.536734    8.204518   12.339333    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.113814    5.721751   12.316083    ( 0.0000,  0.0000,  0.0000)
  53 Pd    15.049032    8.207922   12.305777    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.646644    5.747718   12.289220    ( 0.0000,  0.0000,  0.0000)
  55 Au    15.065390    6.572897   14.642887    ( 0.0000,  0.0000,  0.0000)
  56 Pd    16.483367    9.024958   14.644699    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.553806    6.557086   14.630760    ( 0.0000,  0.0000,  0.0000)
  58 Pd     7.962259    9.004139   14.625374    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.718441    0.003758   16.920162    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.951756    7.380350   16.910594    ( 0.0000,  0.0000,  0.0000)
  61 Au     0.869432   -0.006067   17.064912    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.143555    7.363270   16.968148    ( 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 17:59:06  -182.516586  -2.65
iter:   2 18:01:56  -182.344320  -3.05  -2.57
iter:   3 18:04:34  -182.492275c -3.57  -2.77
iter:   4 18:07:28  -182.206717c -4.03  -2.56
iter:   5 18:10:17  -182.198504c -4.78  -3.10
iter:   6 18:13:36  -182.194881c -4.76  -3.25
iter:   7 18:17:00  -182.193731c -4.91  -3.38
iter:   8 18:19:45  -182.193602c -5.30  -3.52
iter:   9 18:22:30  -182.193624c -5.67  -3.62
iter:  10 18:25:18  -182.195077c -5.65  -3.66
iter:  11 18:28:02  -182.193037c -5.58  -3.49
iter:  12 18:30:56  -182.192602c -6.12  -3.85
iter:  13 18:34:03  -182.192541c -6.44  -3.93
iter:  14 18:36:53  -182.192528c -6.73  -4.00
iter:  15 18:39:51  -182.192508c -6.63  -4.05c
iter:  16 18:42:50  -182.192497c -6.48  -4.08c
iter:  17 18:45:34  -182.192312c -6.63  -3.92
iter:  18 18:48:22  -182.192230c -6.98  -4.30c
iter:  19 18:51:16  -182.192228c -7.27  -4.40c
iter:  20 18:54:11  -182.192233c -7.39  -4.46c
iter:  21 18:57:05  -182.192250c -7.54c -4.52c

Converged after 21 iterations.

Dipole moment: (-29.959783, -7.756680, 0.072686) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13198383.377742)

Kinetic:       -329.894667
Potential:      +54.197702
External:        +0.000000
XC:            +100.001471
Entropy (-ST):   -3.589069
Local:           -4.702221
--------------------------
Free energy:   -183.986784
Extrapolated:  -182.192250

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   472     -0.51837    1.41009
  0   473     -0.50179    1.33889
  0   474     -0.48682    1.27105
  0   475     -0.47131    1.19780

  1   472     -0.45461    1.11640
  1   473     -0.44440    1.06577
  1   474     -0.43197    1.00372
  1   475     -0.42297    0.95877


Fermi level: -0.43122

No gap

Forces in eV/Ang:
  0 Pd   -0.00760   -0.01669    0.03792
  1 Pd   -0.00162    0.01490    0.04255
  2 Pd    0.01011   -0.02965   -0.01750
  3 Pd    0.03157    0.00516   -0.00239
  4 Pd    0.02009    0.01176   -0.00427
  5 Pd    0.00925   -0.01632   -0.00880
  6 Pd   -0.00995    0.00729   -0.00788
  7 Pd   -0.00616   -0.00924   -0.01538
  8 Pd    0.01252   -0.00865   -0.02430
  9 Pd   -0.00425   -0.00144   -0.02243
 10 Pd    0.01088    0.00224    0.00856
 11 Pd    0.04124   -0.01964    0.00935
 12 Au    0.00692   -0.00591    0.03525
 13 Pd    0.00683   -0.00839    0.01319
 14 Pd    0.00983   -0.01227   -0.01606
 15 Pd   -0.01121    0.02602    0.01675
 16 Au   -0.00210    0.00440    0.00163
 17 Pd    0.02903    0.01171   -0.00419
 18 Pd    0.01207   -0.02520   -0.01418
 19 Pd   -0.00298   -0.02907   -0.01097
 20 Au    0.01055    0.01523    0.01351
 21 Pd   -0.00869   -0.00157   -0.00465
 22 Au    0.00056    0.01153    0.00271
 23 Pd    0.01116    0.03677   -0.00946
 24 Pd   -0.01627   -0.02044   -0.00487
 25 Pd   -0.01751   -0.00043    0.01525
 26 Pd   -0.00419   -0.01468   -0.02187
 27 Pd    0.00925   -0.02254    0.01386
 28 Au    0.00466   -0.00328    0.02844
 29 Pd   -0.00103   -0.01578   -0.02203
 30 Pd    0.01371    0.00800    0.00845
 31 Au    0.02352   -0.01191   -0.01422
 32 Pd   -0.00126    0.00082    0.00458
 33 Pd   -0.00668   -0.01069    0.00964
 34 Pd   -0.01719    0.01936    0.02482
 35 Pd   -0.00988    0.01633   -0.01006
 36 Pd   -0.00781   -0.00227    0.02137
 37 Au    0.01840   -0.02487   -0.00281
 38 Pd    0.01955   -0.00559   -0.00983
 39 Pd   -0.02107    0.00126    0.00308
 40 Au   -0.00944    0.00084   -0.01743
 41 Pd   -0.00268    0.01428    0.00543
 42 Pd   -0.03219    0.01825    0.02396
 43 Pd   -0.01476    0.01528   -0.00565
 44 Pd   -0.00056    0.01571   -0.02399
 45 Pd   -0.01682    0.01196    0.00121
 46 Pd   -0.02347    0.02160    0.01839
 47 Au    0.00144    0.00601   -0.01606
 48 Au    0.00963   -0.01389   -0.02334
 49 Pd   -0.00435    0.02016    0.00383
 50 Pd   -0.01112   -0.00045   -0.00310
 51 Pd   -0.01690    0.01166    0.01030
 52 Pd   -0.02666    0.01293   -0.01805
 53 Pd    0.01942   -0.02010    0.00490
 54 Pd    0.01966    0.00225   -0.02329
 55 Au    0.00219    0.01536   -0.01069
 56 Pd    0.00803   -0.01115   -0.02039
 57 Pd   -0.01016   -0.00401    0.02135
 58 Pd    0.00025   -0.00733    0.01678
 59 Pd   -0.00512    0.01329   -0.00669
 60 Pd   -0.00129   -0.00452   -0.00047
 61 Au   -0.01657    0.00949    0.01569
 62 Pd   -0.01913   -0.00720    0.01182

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    47.442    47.442   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    234.592   234.592   1.0% |
Hamiltonian:                                28.034     0.129   0.0% |
 Atomic:                                     6.411     5.344   0.0% |
  XC Correction:                             1.067     1.067   0.0% |
 Calculate atomic Hamiltonians:             15.909    15.909   0.1% |
 Communicate:                                0.038     0.038   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.074     0.074   0.0% |
 XC 3D grid:                                 5.470     5.470   0.0% |
LCAO initialization:                       261.677     0.410   0.0% |
 LCAO eigensolver:                           9.563     0.003   0.0% |
  Calculate projections:                     0.155     0.155   0.0% |
  DenseAtomicCorrection:                     0.105     0.105   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           1.668     1.668   0.0% |
  Potential matrix:                          7.542     7.542   0.0% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                             249.486   249.486   1.1% |
 Set positions (LCAO WFS):                   2.219     0.493   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.280     1.280   0.0% |
  ST tci:                                    0.359     0.359   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.790     0.790   0.0% |
Redistribute:                                0.083     0.083   0.0% |
SCF-cycle:                               21911.707  1428.216   6.3% |--|
 Davidson:                               18215.947  3516.744  15.6% |-----|
  Apply H:                                1529.653  1497.212   6.6% |--|
   HMM T:                                   32.441    32.441   0.1% |
  Subspace diag:                          2916.366     0.049   0.0% |
   calc_h_matrix:                         2068.463   539.637   2.4% ||
    Apply H:                              1528.826  1493.214   6.6% |--|
     HMM T:                                 35.612    35.612   0.2% |
   diagonalize:                             77.935    77.935   0.3% |
   rotate_psi:                             769.920   769.920   3.4% ||
  calc. matrices:                         6438.501  3377.750  15.0% |-----|
   Apply H:                               3060.751  2993.435  13.3% |----|
    HMM T:                                  67.317    67.317   0.3% |
  diagonalize:                            2395.321  2395.321  10.6% |---|
  rotate_psi:                             1419.361  1419.361   6.3% |--|
 Density:                                 1441.639     0.011   0.0% |
  Atomic density matrices:                   6.872     6.872   0.0% |
  Mix:                                     561.134   561.134   2.5% ||
  Multipole moments:                         0.195     0.195   0.0% |
  Pseudo density:                          873.426   873.417   3.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              768.243     3.357   0.0% |
  Atomic:                                  183.450   155.401   0.7% |
   XC Correction:                           28.049    28.049   0.1% |
  Calculate atomic Hamiltonians:           434.609   434.609   1.9% ||
  Communicate:                               0.687     0.687   0.0% |
  Poisson:                                   1.772     1.772   0.0% |
  XC 3D grid:                              144.368   144.368   0.6% |
 Orthonormalize:                            57.661     0.003   0.0% |
  calc_s_matrix:                            10.323    10.323   0.0% |
  inverse-cholesky:                          0.911     0.911   0.0% |
  projections:                              31.240    31.240   0.1% |
  rotate_psi_s:                             15.184    15.184   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      72.336    72.336   0.3% |
-------------------------------------------------------------------
Total:                                             22556.663 100.0%

Memory usage: 2.06 GiB
Date: Mon Mar 27 18:57:55 2023
