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

User:   lacmarco@node037.cluster
Date:   Mon Mar 27 17:41:33 2023
Arch:   x86_64
Pid:    88624
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: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.00 MiB
  Calculator: 1157.99 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: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Au     Pd     Pd               
                 Pd     Pd    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PAu    Pd     Pd            
       Pd     Au    PPd    APd    Pd     Pd                 
                          Pd     Pd     Pd     Au           
               Au    PPd    PPd    PPd    Pd                
                                                            
                Pd    PPd    PAu    PPd    Pd               
           Pd    PPd    AAu    APd    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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:48:54  -241.013185
iter:   2 17:51:20  -223.616436  -1.30  -1.20
iter:   3 17:53:49  -210.357657  -1.40  -1.27
iter:   4 17:56:20  -214.813032  -0.68  -1.35
iter:   5 17:58:52  -196.245018  -1.34  -1.55
iter:   6 18:01:23  -189.822054  -2.06  -1.77
iter:   7 18:03:53  -188.165167  -2.26  -1.84
iter:   8 18:06:22  -187.540906  -2.28  -1.90
iter:   9 18:08:53  -186.828669  -2.44  -2.00
iter:  10 18:11:22  -186.372265  -2.83  -2.08
iter:  11 18:13:57  -186.205361  -3.25  -2.18
iter:  12 18:16:38  -185.886404  -3.03  -2.25
iter:  13 18:19:18  -185.716731  -3.07  -2.43
iter:  14 18:22:00  -185.749725c -3.58  -2.60
iter:  15 18:24:40  -185.829464c -3.75  -2.67
iter:  16 18:27:21  -185.662873c -4.09  -2.59
iter:  17 18:30:00  -185.649253c -4.08  -2.83
iter:  18 18:32:40  -185.641629c -4.32  -2.99
iter:  19 18:35:21  -185.637560c -4.71  -3.12
iter:  20 18:38:03  -185.635976c -4.95  -3.19
iter:  21 18:40:47  -185.658882c -4.72  -3.26
iter:  22 18:43:28  -185.635635c -4.88  -3.05
iter:  23 18:46:10  -185.632409c -5.17  -3.38
iter:  24 18:48:51  -185.632541c -5.77  -3.50
iter:  25 18:51:32  -185.632350c -6.17  -3.57
iter:  26 18:54:13  -185.632334c -6.16  -3.62
iter:  27 18:56:54  -185.633375c -5.97  -3.71
iter:  28 18:59:35  -185.632551c -6.04  -3.64
iter:  29 19:02:15  -185.632159c -6.52  -3.83
iter:  30 19:04:57  -185.632127c -6.28  -3.92
iter:  31 19:07:39  -185.632038c -6.55  -4.05c
iter:  32 19:10:20  -185.631948c -6.63  -4.12c
iter:  33 19:13:02  -185.631941c -7.19  -4.21c
iter:  34 19:15:44  -185.631905c -7.12  -4.25c
iter:  35 19:18:26  -185.631779c -6.93  -4.27c
iter:  36 19:21:08  -185.631795c -7.48c -4.42c

Converged after 36 iterations.

Dipole moment: (-29.759969, -1.219659, -0.002890) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -317.082064
Potential:      +43.222018
External:        +0.000000
XC:             +94.433299
Entropy (-ST):   -3.576686
Local:           -4.416705
--------------------------
Free energy:   -187.420138
Extrapolated:  -185.631795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46451    1.49355
  0   478     -0.44756    1.42684
  0   479     -0.43725    1.38375
  0   480     -0.41397    1.28036

  1   477     -0.38918    1.16266
  1   478     -0.38407    1.13766
  1   479     -0.36548    1.04558
  1   480     -0.34219    0.92925


Fermi level: -0.35636

No gap

Forces in eV/Ang:
  0 Pd   -0.00572    0.00240    0.16167
  1 Pd   -0.10747   -0.11295    0.08814
  2 Pd   -0.23262   -0.05003   -0.06024
  3 Pd   -0.15936   -0.08281   -0.22913
  4 Au    0.23192   -0.04428    0.08846
  5 Au   -0.39464    0.07636    0.20214
  6 Pd   -0.34674   -0.02010    0.06671
  7 Pd   -0.11200   -0.05223   -0.08747
  8 Pd    0.01876   -0.09783    0.11412
  9 Au   -0.14410    0.06711    0.16466
 10 Pd    0.06344   -0.22970    0.11214
 11 Pd    0.27254    0.16546   -0.07051
 12 Pd    0.09152    0.13855   -0.10216
 13 Au    0.03707   -0.01806    0.42677
 14 Pd    0.08006    0.05604    0.04484
 15 Pd   -0.16383   -0.10196    0.02422
 16 Au   -0.21072    0.00637   -0.44709
 17 Pd   -0.00773    0.26015    0.08903
 18 Au   -0.00060    0.13908   -0.62045
 19 Pd    0.02054    0.25350    0.07816
 20 Pd   -0.29493   -0.13394    0.09159
 21 Pd    0.10589    0.29761    0.32428
 22 Pd    0.00784   -0.00083    0.07997
 23 Pd   -0.08353    0.39379    0.20942
 24 Pd    0.20187    0.08422   -0.20043
 25 Pd    0.21283   -0.23339   -0.24055
 26 Pd   -0.01428   -0.00516   -0.03818
 27 Pd   -0.10845   -0.03295    0.22112
 28 Pd   -0.15140   -0.02125   -0.08700
 29 Pd   -0.13051   -0.02327   -0.10768
 30 Pd    0.15639    0.01061   -0.08875
 31 Pd    0.20690   -0.13027   -0.07234
 32 Au    0.13170    0.05919   -0.80932
 33 Pd    0.17573   -0.16824   -0.11292
 34 Pd    0.15128    0.01899    0.07366
 35 Pd    0.08092   -0.13065    0.11285
 36 Pd   -0.00173    0.05107   -0.05869
 37 Pd   -0.07450   -0.05037   -0.11020
 38 Pd    0.18238   -0.13161    0.21807
 39 Pd    0.48970    0.05321    0.22017
 40 Pd   -0.07165   -0.04801   -0.20536
 41 Pd   -0.06929    0.18577   -0.09779
 42 Au    0.00084    0.18842   -0.23294
 43 Pd   -0.08713    0.12975   -0.09175
 44 Pd   -0.07862   -0.18751    0.03830
 45 Pd    0.10587    0.15391    0.06165
 46 Pd   -0.07833   -0.12078   -0.06902
 47 Pd   -0.01398    0.17109    0.06622
 48 Au    0.21110    0.01977   -0.44562
 49 Pd   -0.08876   -0.06820   -0.08810
 50 Pd   -0.00487   -0.02003    0.05357
 51 Pd    0.08558   -0.04109   -0.05344
 52 Pd    0.20068    0.02657    0.08826
 53 Pd   -0.03543   -0.07990    0.19303
 54 Au    0.13403   -0.38564    0.23907
 55 Pd    0.00873   -0.10116    0.21377
 56 Pd   -0.12982   -0.15511   -0.02913
 57 Pd    0.06886    0.14815   -0.08917
 58 Pd   -0.08341   -0.00328   -0.33292
 59 Pd   -0.18674   -0.08131   -0.43222
 60 Au    0.09987    0.03679    0.62308
 61 Au    0.10626   -0.14174    0.47563
 62 Pd   -0.07330    0.11795    0.00830
 63 Au   -0.20630   -0.00674    0.43013

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701700    0.000240   10.016167    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110289    2.446077   10.008814    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516538   -0.005003    9.993976    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.942629    2.449091    9.977087    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.400521    3.272068   12.325679    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.919101    0.826760   12.337047    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.505126    3.274486   12.323503    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.109836    0.813901   12.308085    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541676    1.628465   14.645077    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.944155    4.102331   14.650131    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383673    1.615278   14.644880    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.823348    4.112166   14.626614    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224010    4.928599   16.940282    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.799800    2.455566   16.993174    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385336    4.920349   16.954982    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.942182    2.447176   16.952920    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.518728    4.915381    9.955291    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957792    7.398131   10.008903    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377270    4.928652    9.937955    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.798148    7.397467   10.007816    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.185365    8.177846   12.325991    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806683    5.763629   12.349260    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378113    8.191157   12.324830    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950212    5.773247   12.337775    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.397517    6.561414   14.613622    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.817377    8.987025   14.609610    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.213430    6.552476   14.629847    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622778    9.007069   14.655777    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.362190   -0.002125   16.941798    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.620571    7.369789   16.939730    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.555439    0.001061   16.941622    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.816784    7.359089   16.943264    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.390499    0.005919    9.919068    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.813667    2.440548    9.988708    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879871    0.001899   10.007366    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291599    2.444307   10.011285    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702099    3.281604   12.310963    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.276058    0.814087   12.305813    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233096    3.263335   12.338640    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.845064    0.824445   12.338850    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207693    1.633447   14.613129    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626693    4.114197   14.623886    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702356    1.657090   14.610371    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112323    4.108595   14.624490    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.531939    4.895993   16.954327    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131623    2.472763   16.956663    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.694439    4.902666   16.943596    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282109    2.474481   16.957120    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.235968    4.916721    9.955438    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624746    7.365297    9.991190    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701785    4.912741   10.005357    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.129594    7.368007    9.994656    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.559868    8.193897   12.325658    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117493    5.725878   12.336136    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.065790    8.152676   12.340740    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634496    5.723752   12.338209    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039405    6.537481   14.630752    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478038    9.025180   14.624748    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531459    6.552664   14.600373    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.939891    9.002233   14.590443    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.712259    0.003679   17.012805    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.969191    7.357942   16.998061    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857413    0.011795   16.951327    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.100406    7.371443   16.993511    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:25:11  -193.231881  -1.48
iter:   2 19:28:03  -187.773195  -1.84  -1.90
iter:   3 19:30:53  -186.468225  -2.68  -2.22
iter:   4 19:33:44  -186.191080  -3.17  -2.44
iter:   5 19:36:32  -186.360196c -3.09  -2.55
iter:   6 19:39:20  -186.108794c -3.37  -2.44
iter:   7 19:42:09  -185.972179c -3.80  -2.59
iter:   8 19:44:58  -185.961923c -3.90  -2.87
iter:   9 19:47:46  -185.955673c -4.35  -2.97
iter:  10 19:50:33  -185.952141c -4.77  -3.05
iter:  11 19:53:20  -185.952736c -4.93  -3.11
iter:  12 19:56:10  -185.968594c -4.74  -3.14
iter:  13 19:58:55  -185.947049c -4.74  -3.02
iter:  14 20:01:43  -185.946344c -5.13  -3.29
iter:  15 20:04:32  -185.946182c -5.51  -3.38
iter:  16 20:07:14  -185.945663c -5.57  -3.42
iter:  17 20:09:35  -185.947243c -5.54  -3.51
iter:  18 20:12:11  -185.948047c -5.52  -3.49
iter:  19 20:14:48  -185.945202c -5.81  -3.44
iter:  20 20:17:26  -185.945040c -6.00  -3.68
iter:  21 20:20:03  -185.944886c -6.04  -3.75
iter:  22 20:22:41  -185.944541c -6.01  -3.81
iter:  23 20:25:19  -185.944727c -6.22  -3.89
iter:  24 20:27:59  -185.944748c -6.53  -3.92
iter:  25 20:30:38  -185.944554c -6.80  -3.90
iter:  26 20:33:17  -185.944593c -6.80  -3.99
iter:  27 20:35:55  -185.944612c -6.76  -4.07c
iter:  28 20:38:34  -185.944535c -6.96  -4.14c
iter:  29 20:41:12  -185.944616c -7.36  -4.21c
iter:  30 20:43:51  -185.944691c -7.16  -4.24c
iter:  31 20:46:30  -185.944572c -7.23  -4.12c
iter:  32 20:49:09  -185.944608c -7.47c -4.29c

Converged after 32 iterations.

Dipole moment: (-27.261133, -2.555175, -0.000314) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -331.217431
Potential:      +54.904962
External:        +0.000000
XC:             +96.560593
Entropy (-ST):   -3.583392
Local:           -4.401036
--------------------------
Free energy:   -187.736305
Extrapolated:  -185.944608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46711    1.48278
  0   478     -0.45063    1.41713
  0   479     -0.43894    1.36769
  0   480     -0.42475    1.30482

  1   477     -0.39620    1.17039
  1   478     -0.39041    1.14214
  1   479     -0.37382    1.06010
  1   480     -0.34923    0.93730


Fermi level: -0.36179

No gap

Forces in eV/Ang:
  0 Pd   -0.01566   -0.00632    0.07151
  1 Pd   -0.05763   -0.05627    0.02523
  2 Pd   -0.02107   -0.02764   -0.01061
  3 Pd   -0.04764   -0.01912   -0.02457
  4 Au   -0.01584    0.09970   -0.10495
  5 Au    0.10273   -0.14107   -0.13524
  6 Pd   -0.03488    0.09466   -0.02826
  7 Pd   -0.13978   -0.04907   -0.01199
  8 Pd   -0.07282   -0.00960    0.10003
  9 Au    0.06592   -0.02045   -0.00137
 10 Pd    0.03891    0.00387    0.08834
 11 Pd    0.03771   -0.01584    0.08807
 12 Pd    0.03951    0.04064   -0.04484
 13 Au   -0.01313    0.04987    0.18095
 14 Pd    0.06973   -0.01268   -0.01935
 15 Pd   -0.02122   -0.04008    0.03736
 16 Au   -0.00062   -0.00021   -0.15803
 17 Pd    0.00884    0.07893    0.05309
 18 Au    0.00566    0.05296   -0.16380
 19 Pd   -0.01634    0.05252    0.05535
 20 Pd    0.05555   -0.01348   -0.02401
 21 Pd    0.02214   -0.03329   -0.15055
 22 Pd   -0.00068    0.06439   -0.01485
 23 Pd    0.03125   -0.02835   -0.14254
 24 Pd   -0.00923    0.05297    0.09840
 25 Pd   -0.06198    0.02763    0.04849
 26 Pd    0.07335    0.02489    0.02194
 27 Pd    0.01364   -0.08600   -0.00039
 28 Pd   -0.04250   -0.01762   -0.01105
 29 Pd   -0.04540   -0.04149   -0.04971
 30 Pd   -0.01390   -0.00502   -0.01882
 31 Pd    0.06673   -0.01415   -0.06574
 32 Au   -0.00699   -0.02371   -0.16720
 33 Pd    0.07557   -0.01960   -0.00410
 34 Pd    0.04087   -0.01777    0.01597
 35 Pd    0.03952   -0.04774    0.06972
 36 Pd   -0.04856    0.02316   -0.06388
 37 Pd    0.09469   -0.01432   -0.06005
 38 Pd    0.10508    0.07554   -0.06179
 39 Pd   -0.04800   -0.10608   -0.10089
 40 Pd    0.02636    0.05735    0.11735
 41 Pd   -0.00835    0.02233    0.00784
 42 Au   -0.02073   -0.07620    0.09484
 43 Pd   -0.06550    0.03389    0.01341
 44 Pd   -0.06838    0.00418    0.01748
 45 Pd   -0.00975    0.02931   -0.01088
 46 Pd   -0.03262   -0.04837   -0.04449
 47 Pd    0.00984    0.05067   -0.05857
 48 Au   -0.01139   -0.02052   -0.11311
 49 Pd    0.00043    0.05023    0.05421
 50 Pd    0.00175    0.00284    0.07147
 51 Pd    0.02439    0.02581    0.04187
 52 Pd   -0.01322    0.01973   -0.08178
 53 Pd    0.04143   -0.08826   -0.06609
 54 Au   -0.04666    0.15839   -0.11680
 55 Pd   -0.08036   -0.07959   -0.04479
 56 Pd   -0.02404   -0.00553    0.17921
 57 Pd   -0.01254   -0.07254    0.08878
 58 Pd   -0.08138    0.09421    0.14221
 59 Pd    0.06668   -0.00834    0.08080
 60 Au    0.04544    0.02165    0.12734
 61 Au   -0.00871   -0.01985    0.10611
 62 Pd    0.03198    0.00293   -0.07138
 63 Au   -0.02499   -0.02873    0.12992

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699982   -0.000390   10.025820    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.102814    2.438671   10.012635    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.511227   -0.008569    9.992060    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935510    2.445983    9.971456    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.401953    3.281931   12.315854    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.924610    0.812988   12.325562    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.496845    3.284143   12.321430    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.093687    0.808060   12.305662    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534292    1.626154   14.657087    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.949145    4.101081   14.652184    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388599    1.612621   14.655638    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.830936    4.112712   14.634908    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229373    4.934707   16.934217    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.798918    2.460554   17.017838    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.393714    4.919766   16.953551    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937772    2.441614   16.957160    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.515853    4.915444    9.932761    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958616    7.409876   10.015657    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377855    4.936059    9.912508    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796709    7.406354   10.014662    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.187257    8.174647   12.324695    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.810416    5.764107   12.337800    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378146    8.197897   12.324339    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952374    5.775525   12.325622    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.399241    6.568091   14.621267    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813716    8.986810   14.611487    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220930    6.555017   14.631639    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622763    8.997612   14.658685    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355715   -0.004255   16.939479    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614071    7.365128   16.933082    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.556067    0.000676   16.938466    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.826539    7.355868   16.935407    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391522    0.004222    9.890746    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.823934    2.436249    9.986773    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.886173    0.000289   10.010023    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.296822    2.437559   10.020100    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696984    3.284713   12.303483    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284992    0.811914   12.298048    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.246546    3.269500   12.335069    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.846561    0.814032   12.331207    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209501    1.638820   14.622695    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624894    4.119015   14.623404    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.700193    1.651613   14.617208    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104293    4.113879   14.624672    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523721    4.893931   16.956670    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132013    2.477889   16.956345    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689975    4.895984   16.938011    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282955    2.482075   16.951862    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.237589    4.914833    9.937636    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.623607    7.369654    9.995698    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701903    4.912772   10.013565    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133292    7.370166    9.998334    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.561159    8.196320   12.318260    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121365    5.715558   12.331780    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.062685    8.164141   12.331681    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626187    5.714058   12.336363    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.035153    6.534833   14.649154    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.477641    9.019549   14.632867    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.521815    6.562498   14.610844    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.944392    9.000274   14.593151    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.718355    0.006440   17.034465    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.969695    7.353971   17.015529    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859789    0.013675   16.943954    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.095035    7.368340   17.012868    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:53:22  -187.468827  -2.30
iter:   2 20:55:59  -186.423669  -2.46  -2.27
iter:   3 20:58:36  -186.247287  -3.36  -2.63
iter:   4 21:01:12  -186.096786c -3.79  -2.59
iter:   5 21:03:52  -186.015205c -4.31  -2.76
iter:   6 21:06:30  -186.001997c -4.25  -3.09
iter:   7 21:09:10  -185.999682c -4.79  -3.20
iter:   8 21:11:43  -185.996191c -4.72  -3.29
iter:   9 21:14:18  -185.996043c -5.23  -3.42
iter:  10 21:16:53  -185.997329c -5.50  -3.49
iter:  11 21:19:29  -185.997038c -5.54  -3.47
iter:  12 21:22:05  -185.995466c -5.78  -3.50
iter:  13 21:24:39  -185.995557c -5.78  -3.68
iter:  14 21:27:15  -185.995432c -5.86  -3.76
iter:  15 21:29:49  -185.995629c -6.41  -3.85
iter:  16 21:32:23  -185.995589c -6.40  -3.91
iter:  17 21:34:58  -185.995797c -6.31  -3.94
iter:  18 21:37:34  -185.995475c -6.29  -3.88
iter:  19 21:40:10  -185.995384c -6.73  -4.14c
iter:  20 21:42:46  -185.995279c -6.94  -4.27c
iter:  21 21:45:20  -185.995318c -6.78  -4.36c
iter:  22 21:47:56  -185.995229c -7.24  -4.49c
iter:  23 21:50:32  -185.995217c -7.45c -4.49c

Converged after 23 iterations.

Dipole moment: (-26.969208, -3.112534, -0.001303) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -333.406951
Potential:      +56.622682
External:        +0.000000
XC:             +97.072205
Entropy (-ST):   -3.583991
Local:           -4.491158
--------------------------
Free energy:   -187.787212
Extrapolated:  -185.995217

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47075    1.48110
  0   478     -0.45520    1.41913
  0   479     -0.44149    1.36103
  0   480     -0.42820    1.30193

  1   477     -0.40229    1.18013
  1   478     -0.39421    1.14073
  1   479     -0.37806    1.06087
  1   480     -0.35445    0.94294


Fermi level: -0.36587

No gap

Forces in eV/Ang:
  0 Pd   -0.00034   -0.01119   -0.05138
  1 Pd   -0.00986   -0.02168   -0.00389
  2 Pd    0.01096   -0.00083   -0.01576
  3 Pd   -0.00821    0.00187    0.02240
  4 Au   -0.01832    0.00566   -0.06506
  5 Au    0.04414    0.04080   -0.03751
  6 Pd    0.06108   -0.02264   -0.01383
  7 Pd    0.03579    0.01848    0.06422
  8 Pd   -0.00292    0.00259   -0.05953
  9 Au    0.02692    0.00917   -0.03794
 10 Pd    0.01568    0.04197   -0.02133
 11 Pd   -0.02765   -0.03772    0.01282
 12 Pd    0.01743   -0.00400    0.02455
 13 Au   -0.01099    0.01594    0.12539
 14 Pd    0.01641   -0.01192   -0.00383
 15 Pd    0.00727    0.00799    0.04348
 16 Au    0.03304   -0.00473   -0.10753
 17 Pd    0.00899    0.00188   -0.00931
 18 Au   -0.00120    0.00905   -0.09829
 19 Pd   -0.01019   -0.00516    0.00647
 20 Pd    0.05326    0.00709    0.01150
 21 Pd   -0.02987   -0.05911   -0.11325
 22 Pd    0.00341   -0.02481    0.04444
 23 Pd    0.03007   -0.05039   -0.07922
 24 Pd   -0.04864   -0.00911    0.03724
 25 Pd   -0.05496    0.05201    0.06056
 26 Pd    0.00237    0.00728   -0.06620
 27 Pd    0.01892   -0.00755   -0.07331
 28 Pd   -0.00096   -0.01718    0.02974
 29 Pd    0.00285   -0.01013    0.05160
 30 Pd   -0.03137   -0.01653    0.02249
 31 Pd   -0.00448    0.02215   -0.00671
 32 Au   -0.00679    0.00074   -0.11160
 33 Pd    0.01972    0.00813    0.01632
 34 Pd   -0.00575   -0.00271   -0.04246
 35 Pd    0.00921   -0.00753   -0.01327
 36 Pd   -0.00319   -0.02108    0.04237
 37 Pd   -0.01019    0.01786    0.07913
 38 Pd   -0.03135    0.00446   -0.04312
 39 Pd   -0.07035    0.00259   -0.04499
 40 Pd   -0.00571    0.02892    0.04401
 41 Pd    0.01951   -0.03728   -0.01175
 42 Au   -0.02362   -0.04353    0.06491
 43 Pd   -0.00954   -0.00924   -0.00828
 44 Pd   -0.01190    0.01805    0.00390
 45 Pd   -0.03057    0.00453    0.01901
 46 Pd   -0.01133   -0.02472    0.03091
 47 Pd    0.00304    0.00524   -0.01749
 48 Au   -0.02768   -0.00613   -0.08654
 49 Pd    0.01128    0.02196    0.03518
 50 Pd   -0.00474    0.01994    0.01717
 51 Pd    0.00176    0.01381    0.02320
 52 Pd   -0.04533   -0.01727    0.01854
 53 Pd    0.00088    0.04702   -0.02172
 54 Au   -0.00051   -0.00045   -0.03198
 55 Pd    0.00126    0.03768   -0.04085
 56 Pd    0.03256    0.04873    0.00562
 57 Pd   -0.01385   -0.06058    0.04200
 58 Pd   -0.01074    0.03045    0.10333
 59 Pd    0.04559    0.00710    0.12376
 60 Au    0.00892   -0.00317    0.07307
 61 Au   -0.00584    0.00552    0.05925
 62 Pd    0.03619   -0.01397   -0.03911
 63 Au    0.00160   -0.00435    0.11560

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699281   -0.002062   10.023460    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098282    2.432604   10.013951    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.509591   -0.010222    9.989024    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.931074    2.444690    9.971204    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.401210    3.286066   12.304235    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.930467    0.813606   12.317457    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.500080    3.284644   12.319196    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.091882    0.808069   12.312691    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.531298    1.625175   14.654305    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.953776    4.102135   14.648799    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.392742    1.615996   14.657345    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.831431    4.108808   14.639272    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234037    4.937089   16.934694    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.797346    2.464363   17.045189    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.399295    4.918275   16.952745    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936317    2.440126   16.964472    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.518080    4.914883    9.908412    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960048    7.415666   10.017348    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377911    4.940611    9.887461    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794958    7.410153   10.018383    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.193451    8.173754   12.326151    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808413    5.758035   12.320457    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378639    8.197141   12.330310    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956669    5.771704   12.311892    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.394525    6.569756   14.627940    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.806262    8.992365   14.618882    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223916    6.556868   14.623519    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624693    8.993012   14.651293    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.352495   -0.007367   16.942074    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.611435    7.361995   16.936831    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552974   -0.001559   16.939805    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.830520    7.356940   16.931313    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391645    0.003980    9.862014    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.831094    2.434925    9.987641    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.888459   -0.000561   10.005837    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300317    2.433485   10.022146    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694688    3.283360   12.305962    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.286585    0.813196   12.304948    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.248275    3.271707   12.329209    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.840323    0.810810   12.323623    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209079    1.644312   14.630927    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626435    4.116830   14.621235    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.696340    1.644859   14.627022    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.099697    4.115236   14.623225    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518791    4.894621   16.958218    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128694    2.481090   16.958991    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.686494    4.889750   16.939647    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283592    2.486356   16.947983    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.235601    4.913440    9.917751    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624230    7.373774   10.001494    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701307    4.915275   10.019055    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135284    7.372552   10.002436    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.556708    8.195092   12.318380    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122727    5.717501   12.328290    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.062124    8.166434   12.325358    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623350    5.714916   12.331409    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.037200    6.539446   14.656482    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.476028    9.010333   14.640865    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.516489    6.570036   14.626497    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951064    9.000089   14.608137    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.722224    0.007216   17.054864    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.969631    7.352554   17.031893    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865006    0.013115   16.936218    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.092288    7.366607   17.037021    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:54:19  -186.598265  -2.63
iter:   2 21:56:54  -187.693144  -2.71  -2.43
iter:   3 21:59:29  -186.555820  -2.97  -2.23
iter:   4 22:02:04  -186.039378  -3.89  -2.47
iter:   5 22:04:38  -186.030671  -4.53  -3.13
iter:   6 22:07:14  -186.027570c -4.80  -3.21
iter:   7 22:09:49  -186.024529c -4.96  -3.30
iter:   8 22:12:22  -186.022981c -5.07  -3.46
iter:   9 22:14:55  -186.022775c -5.64  -3.58
iter:  10 22:17:29  -186.024231c -5.69  -3.66
iter:  11 22:20:05  -186.022605c -5.65  -3.56
iter:  12 22:22:39  -186.022324c -6.12  -3.81
iter:  13 22:25:15  -186.022167c -6.27  -3.95
iter:  14 22:27:51  -186.022088c -6.63  -4.05c
iter:  15 22:30:27  -186.022074c -6.77  -4.14c
iter:  16 22:33:02  -186.021948c -6.80  -4.16c
iter:  17 22:35:38  -186.021913c -6.95  -4.26c
iter:  18 22:38:12  -186.021876c -7.18  -4.27c
iter:  19 22:40:46  -186.021845c -7.46c -4.46c

Converged after 19 iterations.

Dipole moment: (-26.868717, -2.748361, -0.000308) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -338.154115
Potential:      +60.552042
External:        +0.000000
XC:             +97.865186
Entropy (-ST):   -3.578029
Local:           -4.495943
--------------------------
Free energy:   -187.810859
Extrapolated:  -186.021845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47358    1.47838
  0   478     -0.45953    1.42241
  0   479     -0.44503    1.36106
  0   480     -0.42887    1.28884

  1   477     -0.40528    1.17746
  1   478     -0.39669    1.13556
  1   479     -0.38127    1.05922
  1   480     -0.35778    0.94193


Fermi level: -0.36941

No gap

Forces in eV/Ang:
  0 Pd    0.00787   -0.00385   -0.02636
  1 Pd    0.02010    0.01662    0.00292
  2 Pd    0.01723    0.01211   -0.00133
  3 Pd    0.01318    0.01008   -0.00693
  4 Au    0.00475   -0.00947   -0.02404
  5 Au    0.02086    0.04123   -0.00638
  6 Pd    0.03051    0.00292   -0.02764
  7 Pd    0.07042    0.01175    0.03390
  8 Pd    0.04957    0.02266   -0.04331
  9 Au   -0.03107    0.01328   -0.01991
 10 Pd    0.00870    0.02404   -0.01203
 11 Pd   -0.02572   -0.01831   -0.03075
 12 Pd   -0.01123   -0.00966    0.01194
 13 Au   -0.00500   -0.03000    0.04102
 14 Pd   -0.01886    0.00348    0.00177
 15 Pd    0.00298    0.01642   -0.00920
 16 Au    0.00243   -0.00887   -0.02576
 17 Pd    0.00067   -0.02795   -0.01722
 18 Au   -0.00482   -0.02251   -0.06100
 19 Pd    0.00561   -0.01872   -0.01095
 20 Pd   -0.02161    0.03075    0.02161
 21 Pd   -0.02575   -0.03234   -0.02945
 22 Pd   -0.00485   -0.03168    0.05229
 23 Pd   -0.02231   -0.02301   -0.01131
 24 Pd   -0.02535   -0.03971   -0.02883
 25 Pd    0.00376    0.00621    0.03006
 26 Pd   -0.05162   -0.02404   -0.05781
 27 Pd   -0.00084    0.05404   -0.02697
 28 Pd    0.01119    0.00693    0.00600
 29 Pd    0.01919    0.01310    0.03756
 30 Pd    0.00108    0.00332    0.00171
 31 Pd   -0.02732    0.00601    0.00552
 32 Au   -0.00441    0.01735   -0.05067
 33 Pd   -0.02089    0.00685   -0.00984
 34 Pd   -0.01878    0.00870   -0.02101
 35 Pd   -0.00258    0.01624   -0.02668
 36 Pd    0.03336   -0.01675    0.05649
 37 Pd   -0.06153   -0.01890    0.07459
 38 Pd   -0.06488   -0.00984   -0.01343
 39 Pd   -0.02625    0.01558    0.01079
 40 Pd   -0.06768   -0.01050   -0.01266
 41 Pd    0.00652   -0.00177   -0.03332
 42 Au    0.00718    0.00499    0.03033
 43 Pd    0.04109   -0.01812   -0.02257
 44 Pd    0.02439    0.00238   -0.01631
 45 Pd    0.00278   -0.01391    0.01264
 46 Pd    0.01187    0.01759    0.03600
 47 Pd   -0.02260   -0.02833    0.02976
 48 Au   -0.00027    0.00905   -0.04447
 49 Pd   -0.00023   -0.00650   -0.01403
 50 Pd    0.00541    0.00784   -0.00387
 51 Pd    0.00137   -0.00651   -0.01052
 52 Pd    0.01214   -0.00197    0.08387
 53 Pd    0.03493    0.02572    0.00769
 54 Au    0.02507   -0.00108    0.00514
 55 Pd    0.01598    0.02245   -0.02183
 56 Pd    0.03222    0.02090   -0.02995
 57 Pd   -0.00639    0.01089   -0.00026
 58 Pd    0.04006   -0.03372    0.02068
 59 Pd   -0.01554   -0.01033    0.05609
 60 Au   -0.01158   -0.00533    0.05863
 61 Au    0.00586   -0.00204    0.03603
 62 Pd    0.00169    0.00179    0.00287
 63 Au    0.00218    0.00298    0.07327

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699764   -0.003115   10.021389    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098300    2.431823   10.015386    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.510605   -0.009763    9.987780    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.930367    2.445123    9.969299    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.401630    3.288123   12.295932    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.936459    0.815914   12.311759    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.503498    3.287378   12.314459    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.097189    0.808363   12.318402    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535381    1.627539   14.650517    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.952158    4.103744   14.645593    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395900    1.619702   14.658454    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.829486    4.105344   14.638272    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234759    4.937571   16.935150    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796057    2.462496   17.062075    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.399939    4.918158   16.952390    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935604    2.440814   16.965938    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.518596    4.913589    9.894763    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960677    7.415659   10.016894    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377425    4.940219    9.868616    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794918    7.410242   10.019275    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.192969    8.177053   12.328902    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805244    5.751996   12.309346    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378115    8.194338   12.338368    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.955383    5.767691   12.304043    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.390158    6.566333   14.627792    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.803819    8.994812   14.625387    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.219580    6.554739   14.614455    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625204    8.996906   14.646314    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.351950   -0.007652   16.943085    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.612043    7.361941   16.941306    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552283   -0.001761   16.939764    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.829792    7.357449   16.929381    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391129    0.005724    9.843278    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.832132    2.434784    9.986287    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.887745   -0.000018   10.002572    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301879    2.433306   10.020969    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.697359    3.281468   12.312357    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281033    0.810602   12.314788    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.242954    3.272546   12.324901    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.834985    0.809633   12.321155    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200611    1.645541   14.633720    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627355    4.116892   14.616380    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.695869    1.642368   14.635258    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.102298    4.114188   14.620097    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519064    4.894913   16.956921    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128195    2.480962   16.961116    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.686325    4.889234   16.943597    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.280990    2.485127   16.949667    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.235140    4.913836    9.903785    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624223    7.374999   10.002197    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701910    4.916939   10.021647    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.136653    7.372822   10.002952    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.557229    8.195053   12.327602    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128575    5.719112   12.327181    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.064372    8.170039   12.322097    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622864    5.716013   12.326615    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041149    6.542923   14.658536    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474610    9.008056   14.644725    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.518407    6.569652   14.635840    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951925    8.998366   14.620354    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.722864    0.007274   17.071422    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.970339    7.351258   17.043789    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867125    0.013466   16.933056    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.091007    7.365888   17.056165    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:44:29  -186.255040  -2.92
iter:   2 22:47:09  -186.202206  -3.22  -2.64
iter:   3 22:49:50  -186.281276c -3.68  -2.77
iter:   4 22:52:30  -186.046711c -4.15  -2.61
iter:   5 22:55:10  -186.040454c -5.04  -3.19
iter:   6 22:57:50  -186.037672c -4.98  -3.38
iter:   7 23:00:32  -186.037036c -5.22  -3.53
iter:   8 23:03:14  -186.036633c -5.72  -3.67
iter:   9 23:05:52  -186.036638c -6.07  -3.74
iter:  10 23:08:30  -186.037907c -5.92  -3.76
iter:  11 23:11:07  -186.036360c -5.93  -3.62
iter:  12 23:13:44  -186.035930c -6.33  -3.94
iter:  13 23:16:22  -186.036000c -6.69  -4.06c
iter:  14 23:18:59  -186.035922c -7.02  -4.10c
iter:  15 23:21:37  -186.035896c -6.74  -4.18c
iter:  16 23:24:14  -186.036059c -6.65  -4.18c
iter:  17 23:26:51  -186.035820c -6.93  -4.05c
iter:  18 23:29:26  -186.035730c -7.33  -4.45c
iter:  19 23:32:02  -186.035766c -7.72c -4.55c

Converged after 19 iterations.

Dipole moment: (-26.719441, -2.803906, 0.000244) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -341.603679
Potential:      +63.405452
External:        +0.000000
XC:             +98.455862
Entropy (-ST):   -3.571570
Local:           -4.507616
--------------------------
Free energy:   -187.821551
Extrapolated:  -186.035766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47650    1.47834
  0   478     -0.46279    1.42374
  0   479     -0.44865    1.36409
  0   480     -0.42955    1.27851

  1   477     -0.40734    1.17326
  1   478     -0.39893    1.13219
  1   479     -0.38421    1.05930
  1   480     -0.35968    0.93680


Fermi level: -0.37234

No gap

Forces in eV/Ang:
  0 Pd    0.00100    0.00618    0.03145
  1 Pd    0.01017    0.01697    0.00813
  2 Pd    0.00976    0.00748    0.00638
  3 Pd    0.01789    0.01053   -0.03634
  4 Au   -0.00916   -0.01010    0.00039
  5 Au    0.00211    0.03227   -0.00213
  6 Pd    0.01925   -0.00808   -0.03669
  7 Pd    0.02474    0.00671    0.00713
  8 Pd    0.04089    0.01676   -0.02285
  9 Au   -0.00690   -0.00542   -0.01550
 10 Pd   -0.01353    0.02285   -0.00661
 11 Pd   -0.02067   -0.00376   -0.01616
 12 Pd   -0.01426   -0.01442   -0.01857
 13 Au   -0.00456   -0.01103   -0.00246
 14 Pd   -0.01714   -0.00519    0.00279
 15 Pd    0.00676    0.01692   -0.01746
 16 Au   -0.00547    0.00184   -0.00045
 17 Pd   -0.00291   -0.02256   -0.00174
 18 Au   -0.00359   -0.01763   -0.03594
 19 Pd    0.00303   -0.01506   -0.00852
 20 Pd   -0.02886    0.01643    0.00280
 21 Pd   -0.01306    0.00254   -0.01243
 22 Pd   -0.00433   -0.00790    0.01513
 23 Pd   -0.01586   -0.00140   -0.00722
 24 Pd   -0.00226   -0.03285   -0.02930
 25 Pd    0.01376   -0.00860    0.02325
 26 Pd   -0.02601   -0.01459   -0.00767
 27 Pd   -0.01055    0.02672    0.00718
 28 Pd    0.00739    0.00265    0.00213
 29 Pd    0.00917    0.01366   -0.01051
 30 Pd    0.00771    0.00540   -0.00284
 31 Pd   -0.01863   -0.00260    0.00425
 32 Au    0.00129    0.00256   -0.01100
 33 Pd   -0.01935    0.00575   -0.03344
 34 Pd   -0.00731    0.00277    0.01265
 35 Pd    0.00033    0.01290    0.00673
 36 Pd    0.00659   -0.02670    0.02213
 37 Pd   -0.02095   -0.00516    0.02370
 38 Pd   -0.01632   -0.01420   -0.01365
 39 Pd    0.00009    0.01626    0.00232
 40 Pd   -0.02268   -0.00532   -0.01705
 41 Pd    0.00292    0.00505   -0.00319
 42 Au   -0.00470    0.01075    0.01297
 43 Pd    0.01402   -0.01431    0.00645
 44 Pd    0.01826   -0.00060   -0.00148
 45 Pd    0.00551   -0.01556    0.00671
 46 Pd    0.00984    0.02019    0.00364
 47 Pd   -0.01876   -0.01366    0.02514
 48 Au    0.01074    0.00633   -0.01278
 49 Pd   -0.00050   -0.00495   -0.02021
 50 Pd    0.00320   -0.00813   -0.00508
 51 Pd    0.00441    0.00100   -0.01075
 52 Pd    0.02781   -0.00177    0.04525
 53 Pd    0.00830    0.03013    0.01040
 54 Au    0.01040   -0.02962    0.00705
 55 Pd    0.02387    0.02069   -0.01171
 56 Pd    0.00545    0.00609   -0.02391
 57 Pd   -0.00987    0.00821    0.00541
 58 Pd    0.02802   -0.02414    0.00758
 59 Pd   -0.01267   -0.00284    0.03982
 60 Au   -0.01040   -0.00484    0.03373
 61 Au    0.00463    0.00322    0.02288
 62 Pd   -0.01192   -0.00994    0.03819
 63 Au    0.00791    0.00610    0.02492

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699842   -0.002720   10.025865    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.098899    2.433073   10.017355    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.512133   -0.008897    9.988002    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.932049    2.446573    9.963121    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.400027    3.288563   12.291359    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.940277    0.820189   12.307592    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.507595    3.287887   12.307011    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.101061    0.809040   12.321805    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541760    1.630620   14.646534    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.951802    4.103280   14.641870    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395529    1.624737   14.658709    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.826054    4.103132   14.636836    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233613    4.936080   16.932167    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.794690    2.461148   17.070893    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.398713    4.917040   16.952423    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936156    2.443101   16.964815    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.518253    4.913426    9.886981    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960653    7.413437   10.017116    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.376799    4.938326    9.853924    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.795023    7.408736   10.019100    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.189773    8.180350   12.330010    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802289    5.749532   12.300887    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377348    8.192841   12.343441    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953386    5.765450   12.297828    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387866    6.560989   14.625020    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.803736    8.995174   14.632130    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215376    6.552336   14.610036    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624141    9.000830   14.645066    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.352262   -0.007807   16.943913    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.612983    7.363297   16.941009    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552717   -0.001286   16.939335    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.827683    7.357253   16.928470    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391054    0.006345    9.832070    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.830855    2.435382    9.980952    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.886965    0.000298   10.003208    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.303066    2.434411   10.022435    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698451    3.276931   12.317264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277323    0.809092   12.321454    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.239987    3.271636   12.320297    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.832103    0.810411   12.318961    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.194951    1.646215   14.633994    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628183    4.117555   14.614381    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.694433    1.641771   14.641625    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.104143    4.112105   14.620181    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520805    4.895114   16.956620    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128395    2.479095   16.962890    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687143    4.891108   16.945095    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277561    2.483524   16.952982    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.236208    4.914565    9.894921    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624259    7.375532   10.000491    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702526    4.916491   10.022830    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.138104    7.373556   10.002316    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.560896    8.194815   12.336341    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132073    5.723564   12.327361    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.066042    8.168508   12.320360    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625293    5.718867   12.322414    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043181    6.545363   14.657942    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.472388    9.006937   14.648356    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.521945    6.567540   14.642805    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951662    8.997381   14.632444    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.722244    0.006820   17.084297    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.971102    7.351111   17.053131    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866814    0.011975   16.936443    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.091422    7.366161   17.068975    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:35:50  -186.201148  -3.07
iter:   2 23:38:26  -186.194158  -3.34  -2.70
iter:   3 23:41:03  -186.260572c -3.73  -2.79
iter:   4 23:43:38  -186.047380c -4.27  -2.63
iter:   5 23:46:14  -186.045308c -5.13  -3.34
iter:   6 23:48:53  -186.043499c -5.14  -3.45
iter:   7 23:51:30  -186.043049c -5.38  -3.59
iter:   8 23:54:07  -186.042832c -5.81  -3.74
iter:   9 23:56:45  -186.042874c -6.24  -3.81
iter:  10 23:59:27  -186.043257c -6.10  -3.80
iter:  11 00:02:06  -186.042623c -6.14  -3.74
iter:  12 00:04:48  -186.042325c -6.47  -4.02c
iter:  13 00:07:27  -186.042351c -6.78  -4.10c
iter:  14 00:10:04  -186.042324c -7.01  -4.15c
iter:  15 00:12:42  -186.042292c -6.80  -4.22c
iter:  16 00:15:19  -186.042343c -6.80  -4.22c
iter:  17 00:17:52  -186.042253c -7.08  -4.12c
iter:  18 00:20:26  -186.042170c -7.39  -4.49c
iter:  19 00:23:00  -186.042185c -7.74c -4.60c

Converged after 19 iterations.

Dipole moment: (-26.354982, -2.708352, 0.000592) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -343.495048
Potential:      +64.941219
External:        +0.000000
XC:             +98.812665
Entropy (-ST):   -3.567629
Local:           -4.517206
--------------------------
Free energy:   -187.825999
Extrapolated:  -186.042185

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47878    1.48071
  0   478     -0.46484    1.42537
  0   479     -0.45100    1.36707
  0   480     -0.43028    1.27424

  1   477     -0.40847    1.17067
  1   478     -0.40022    1.13037
  1   479     -0.38616    1.06075
  1   480     -0.36021    0.93118


Fermi level: -0.37399

No gap

Forces in eV/Ang:
  0 Pd   -0.00066    0.00370    0.04475
  1 Pd    0.00635    0.00996   -0.00007
  2 Pd    0.00237    0.00396    0.00600
  3 Pd    0.01409    0.00447   -0.04657
  4 Au    0.00979    0.00312   -0.01151
  5 Au    0.00076   -0.01306   -0.00521
  6 Pd   -0.01193    0.00746   -0.01890
  7 Pd   -0.00049    0.00272    0.01306
  8 Pd   -0.00653    0.00497   -0.00455
  9 Au   -0.01447    0.00656   -0.01178
 10 Pd   -0.00376   -0.00844   -0.00508
 11 Pd    0.00052    0.00383   -0.02364
 12 Pd   -0.00914   -0.00889   -0.02225
 13 Au   -0.00022   -0.00652   -0.02526
 14 Pd   -0.01497   -0.00198    0.00100
 15 Pd    0.00394    0.00783   -0.01230
 16 Au   -0.00914    0.00654    0.00898
 17 Pd   -0.00264   -0.00658    0.00242
 18 Au    0.00375   -0.01044   -0.01258
 19 Pd   -0.00153   -0.00498   -0.01168
 20 Pd   -0.01040    0.00585   -0.00304
 21 Pd    0.00502    0.00628    0.00216
 22 Pd   -0.00127    0.00668    0.00946
 23 Pd   -0.00638    0.00242    0.00357
 24 Pd    0.00380   -0.00803   -0.01531
 25 Pd    0.00214   -0.00289    0.00403
 26 Pd   -0.00494   -0.00355    0.00187
 27 Pd   -0.00577    0.00794   -0.00154
 28 Pd    0.00507    0.00469   -0.00042
 29 Pd    0.00044    0.00401   -0.02821
 30 Pd    0.00444    0.01120    0.00106
 31 Pd   -0.00964   -0.01064    0.00676
 32 Au    0.00318   -0.00640    0.01845
 33 Pd   -0.01055    0.00562   -0.03279
 34 Pd    0.00077   -0.00207    0.02643
 35 Pd   -0.00442    0.00478    0.01108
 36 Pd    0.00683    0.00241    0.00508
 37 Pd    0.00243   -0.00393    0.01012
 38 Pd   -0.00103    0.00542    0.00030
 39 Pd    0.00472    0.00151    0.00665
 40 Pd    0.00250   -0.01115   -0.00544
 41 Pd   -0.00699    0.00397   -0.00006
 42 Au    0.00580   -0.00390    0.00796
 43 Pd    0.01026   -0.00591    0.00105
 44 Pd    0.00734   -0.00232    0.00368
 45 Pd    0.00534   -0.01067   -0.00201
 46 Pd    0.00613    0.01218   -0.01167
 47 Pd   -0.00948   -0.00231    0.01645
 48 Au    0.00597    0.00009    0.00635
 49 Pd    0.00027    0.00072   -0.02036
 50 Pd    0.00741   -0.01108   -0.00237
 51 Pd    0.00617    0.00519   -0.00731
 52 Pd    0.01306    0.00631    0.02187
 53 Pd    0.00262   -0.01057    0.01507
 54 Au   -0.00478    0.00971    0.00896
 55 Pd    0.00113   -0.00612    0.00163
 56 Pd   -0.00214   -0.00824   -0.00768
 57 Pd   -0.00275    0.01567   -0.00425
 58 Pd    0.01218   -0.01418   -0.00535
 59 Pd   -0.00460    0.00163    0.01776
 60 Au   -0.00343    0.00245    0.01279
 61 Au    0.00657   -0.00390    0.01038
 62 Pd   -0.02094   -0.00172    0.04587
 63 Au    0.00464   -0.00064   -0.00610

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699827   -0.002200   10.032551    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.100032    2.434792   10.017887    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.513182   -0.008022    9.988787    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.934524    2.447711    9.955344    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.400635    3.289070   12.287947    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.942052    0.820263   12.305344    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.507980    3.288867   12.302016    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.102866    0.809819   12.325161    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543110    1.632393   14.644047    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.949838    4.104099   14.638783    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395014    1.625647   14.657840    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.824634    4.102570   14.633213    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232052    4.934303   16.928614    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.794141    2.459811   17.070958    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.396311    4.916364   16.952538    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936986    2.445023   16.963046    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.517259    4.914157    9.885282    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960357    7.411610   10.017293    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377066    4.936231    9.847247    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794819    7.407356   10.017438    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.187756    8.182390   12.330097    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.801676    5.748961   12.297672    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376941    8.192923   12.346732    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952033    5.764493   12.295830    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387154    6.557985   14.622294    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.803609    8.995346   14.635324    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.213171    6.551051   14.608249    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.623213    9.003351   14.643804    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.353162   -0.007289   16.944365    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.613524    7.364272   16.937791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553183    0.000243   16.939536    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.825484    7.356029   16.929129    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391328    0.005771    9.830588    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.828979    2.436472    9.975124    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.886609    0.000149   10.006465    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.302837    2.435493   10.024038    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699852    3.275615   12.320025    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.276129    0.808157   12.325749    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.238298    3.272073   12.318529    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.831080    0.810963   12.318890    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.193195    1.645077   14.633609    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627705    4.117950   14.613565    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.694658    1.640787   14.645224    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.106272    4.110470   14.620216    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522419    4.895077   16.956926    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128942    2.476998   16.963323    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.688240    4.893295   16.944443    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275176    2.482519   16.956193    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.237056    4.914808    9.892557    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624413    7.375897    9.997457    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.703686    4.915069   10.022909    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.139324    7.374519   10.001255    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.563432    8.195435   12.342410    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133665    5.724027   12.329240    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.066009    8.169415   12.320779    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626304    5.719360   12.320908    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043950    6.545501   14.656570    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471207    9.008304   14.649161    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.524835    6.565006   14.645048    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951231    8.997326   14.639659    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.721533    0.006930   17.090298    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.972147    7.350653   17.057618    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864219    0.011163   16.943300    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.092286    7.366165   17.072897    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:26:41  -186.091873  -3.51
iter:   2 00:29:15  -186.307403  -3.66  -2.95
iter:   3 00:31:48  -186.081491c -3.96  -2.60
iter:   4 00:34:23  -186.046755c -4.90  -3.05
iter:   5 00:36:58  -186.046357c -5.52  -3.59
iter:   6 00:39:32  -186.045798c -5.70  -3.69
iter:   7 00:42:06  -186.045472c -5.80  -3.80
iter:   8 00:44:32  -186.045446c -6.17  -3.96
iter:   9 00:46:43  -186.045556c -6.43  -4.05c
iter:  10 00:49:04  -186.045334c -6.60  -4.00
iter:  11 00:51:32  -186.045341c -6.59  -4.10c
iter:  12 00:54:19  -186.045213c -6.98  -4.28c
iter:  13 00:56:43  -186.045198c -7.22  -4.35c
iter:  14 00:59:08  -186.045213c -7.53c -4.41c

Converged after 14 iterations.

Dipole moment: (-26.284057, -2.740991, 0.001291) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -344.606985
Potential:      +65.877803
External:        +0.000000
XC:             +98.970966
Entropy (-ST):   -3.565600
Local:           -4.504198
--------------------------
Free energy:   -187.828013
Extrapolated:  -186.045213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47978    1.48273
  0   478     -0.46551    1.42617
  0   479     -0.45208    1.36969
  0   480     -0.43096    1.27518

  1   477     -0.40879    1.16995
  1   478     -0.40069    1.13035
  1   479     -0.38689    1.06206
  1   480     -0.36010    0.92827


Fermi level: -0.37447

No gap

Forces in eV/Ang:
  0 Pd   -0.00260    0.00100    0.02768
  1 Pd   -0.00815   -0.01308   -0.00346
  2 Pd   -0.01505   -0.00257    0.00567
  3 Pd   -0.00477   -0.00705   -0.00826
  4 Au   -0.00249   -0.00396   -0.01303
  5 Au   -0.00900    0.00645   -0.01138
  6 Pd   -0.00203   -0.00978   -0.00609
  7 Pd   -0.01531    0.00080   -0.00527
  8 Pd   -0.01693   -0.00905    0.00925
  9 Au    0.01142   -0.01124   -0.00615
 10 Pd   -0.00700   -0.00765   -0.00988
 11 Pd    0.00653    0.00343   -0.00493
 12 Pd    0.00226    0.00255   -0.01317
 13 Au    0.00097    0.01480   -0.03258
 14 Pd    0.00635   -0.00609   -0.01274
 15 Pd    0.00066   -0.00242   -0.01284
 16 Au    0.00050    0.01257    0.01106
 17 Pd    0.00373    0.01257    0.01179
 18 Au    0.00140    0.01437    0.01038
 19 Pd   -0.00687    0.00900    0.00184
 20 Pd    0.00316   -0.01966   -0.01391
 21 Pd    0.01155    0.01857    0.00310
 22 Pd    0.00404    0.00316   -0.01004
 23 Pd    0.01412    0.01280   -0.00589
 24 Pd    0.01333    0.02052    0.01143
 25 Pd   -0.00142   -0.01126   -0.00013
 26 Pd    0.01422    0.01444    0.01196
 27 Pd   -0.00557   -0.01738    0.00903
 28 Pd   -0.01064   -0.00787   -0.00848
 29 Pd   -0.00884   -0.00664   -0.02854
 30 Pd    0.00115   -0.00382   -0.00303
 31 Pd    0.01239   -0.00680   -0.00452
 32 Au    0.00890   -0.01124    0.02324
 33 Pd    0.01664   -0.00882   -0.00565
 34 Pd    0.01282   -0.00168    0.02250
 35 Pd   -0.00272   -0.01243    0.01320
 36 Pd   -0.01382    0.01045   -0.01056
 37 Pd    0.01501    0.01405   -0.00750
 38 Pd    0.01967    0.00077    0.00578
 39 Pd    0.01652    0.00599   -0.00084
 40 Pd    0.02995   -0.00325    0.00822
 41 Pd    0.00042   -0.01067    0.00923
 42 Au   -0.01003    0.00358    0.00875
 43 Pd   -0.02122    0.00287    0.01014
 44 Pd   -0.01144   -0.00399    0.00431
 45 Pd   -0.00323    0.00777   -0.00758
 46 Pd   -0.00853   -0.00404   -0.01962
 47 Pd    0.00725    0.01785   -0.00952
 48 Au    0.00827    0.00143    0.01697
 49 Pd    0.00288   -0.00423    0.00358
 50 Pd   -0.00325    0.00156    0.00659
 51 Pd    0.00032    0.00439    0.01512
 52 Pd   -0.01126   -0.00170   -0.01480
 53 Pd   -0.02019   -0.00049   -0.00243
 54 Au   -0.00072   -0.01153   -0.00544
 55 Pd   -0.00577   -0.00458    0.00143
 56 Pd   -0.00575   -0.00892    0.00251
 57 Pd    0.01242   -0.00472    0.00269
 58 Pd   -0.01727    0.02421   -0.00549
 59 Pd   -0.00185    0.00029    0.00460
 60 Au    0.00195   -0.00103   -0.00610
 61 Au    0.00267   -0.00044   -0.00965
 62 Pd   -0.00718   -0.00105    0.01219
 63 Au   -0.00563   -0.00554   -0.02960

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    68.059    68.059   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    327.458   327.458   1.2% |
Hamiltonian:                                38.408     0.215   0.0% |
 Atomic:                                     5.297     3.014   0.0% |
  XC Correction:                             2.284     2.284   0.0% |
 Calculate atomic Hamiltonians:             24.505    24.505   0.1% |
 Communicate:                                0.062     0.062   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.093     0.093   0.0% |
 XC 3D grid:                                 8.234     8.234   0.0% |
LCAO initialization:                       272.639     0.390   0.0% |
 LCAO eigensolver:                          11.032     0.005   0.0% |
  Calculate projections:                     0.190     0.190   0.0% |
  DenseAtomicCorrection:                     0.147     0.147   0.0% |
  Distribute overlap matrix:                 0.032     0.032   0.0% |
  Orbital Layouts:                           2.860     2.860   0.0% |
  Potential matrix:                          7.655     7.655   0.0% |
  Sum over cells:                            0.143     0.143   0.0% |
 LCAO to grid:                             259.124   259.124   1.0% |
 Set positions (LCAO WFS):                   2.093     0.507   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.156     1.156   0.0% |
  ST tci:                                    0.345     0.345   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                0.897     0.897   0.0% |
Redistribute:                                0.101     0.101   0.0% |
SCF-cycle:                               25477.304   936.686   3.6% ||
 Davidson:                               21920.902  4193.541  15.9% |-----|
  Apply H:                                1835.898  1799.304   6.8% |--|
   HMM T:                                   36.595    36.595   0.1% |
  Subspace diag:                          3466.244     0.052   0.0% |
   calc_h_matrix:                         2437.050   644.599   2.5% ||
    Apply H:                              1792.452  1754.102   6.7% |--|
     HMM T:                                 38.350    38.350   0.1% |
   diagonalize:                             92.787    92.787   0.4% |
   rotate_psi:                             936.355   936.355   3.6% ||
  calc. matrices:                         7578.946  4008.566  15.2% |-----|
   Apply H:                               3570.380  3499.027  13.3% |----|
    HMM T:                                  71.353    71.353   0.3% |
  diagonalize:                            2990.875  2990.875  11.4% |----|
  rotate_psi:                             1855.397  1855.397   7.1% |--|
 Density:                                 1710.271     0.013   0.0% |
  Atomic density matrices:                   4.280     4.280   0.0% |
  Mix:                                     667.084   667.084   2.5% ||
  Multipole moments:                         0.226     0.226   0.0% |
  Pseudo density:                         1038.668  1038.658   3.9% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              824.561     3.950   0.0% |
  Atomic:                                  122.762    76.225   0.3% |
   XC Correction:                           46.536    46.536   0.2% |
  Calculate atomic Hamiltonians:           521.199   521.199   2.0% ||
  Communicate:                               1.236     1.236   0.0% |
  Poisson:                                   1.883     1.883   0.0% |
  XC 3D grid:                              173.531   173.531   0.7% |
 Orthonormalize:                            84.884     0.004   0.0% |
  calc_s_matrix:                            14.777    14.777   0.1% |
  inverse-cholesky:                          1.100     1.100   0.0% |
  projections:                              47.537    47.537   0.2% |
  rotate_psi_s:                             21.466    21.466   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     113.988   113.988   0.4% |
-------------------------------------------------------------------
Total:                                             26298.856 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:59:52 2023
