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

User:   lacmarco@node496.cluster
Date:   Mon Mar 27 13:42:22 2023
Arch:   x86_64
Pid:    34677
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: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.65 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 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 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 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 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:50:27  -239.156235
iter:   2 13:53:31  -222.752618  -1.32  -1.20
iter:   3 13:56:38  -241.386266  -1.23  -1.27
iter:   4 13:59:47  -205.821647  -1.13  -1.24
iter:   5 14:02:57  -197.930408  -0.85  -1.43
iter:   6 14:06:09  -190.452032  -1.92  -1.74
iter:   7 14:09:26  -187.510822  -2.24  -1.80
iter:   8 14:12:42  -186.273174  -2.17  -1.87
iter:   9 14:15:57  -188.384285  -2.13  -1.96
iter:  10 14:19:11  -185.277445  -2.76  -1.96
iter:  11 14:22:27  -185.178128  -3.07  -2.09
iter:  12 14:25:43  -185.005441c -2.97  -2.18
iter:  13 14:28:56  -184.862656c -3.02  -2.28
iter:  14 14:32:10  -184.806710c -3.54  -2.47
iter:  15 14:35:24  -184.981863c -3.56  -2.54
iter:  16 14:38:44  -184.795359c -3.76  -2.49
iter:  17 14:41:58  -184.690916c -3.54  -2.63
iter:  18 14:45:15  -184.671698c -4.14  -2.92
iter:  19 14:48:34  -184.664496c -4.23  -3.03
iter:  20 14:51:48  -184.662261c -4.90  -3.17
iter:  21 14:55:04  -184.665637c -4.75  -3.24
iter:  22 14:58:19  -184.669759c -4.99  -3.19
iter:  23 15:01:34  -184.659961c -5.03  -3.18
iter:  24 15:04:53  -184.659378c -5.47  -3.45
iter:  25 15:08:12  -184.659569c -5.75  -3.53
iter:  26 15:11:28  -184.659856c -5.78  -3.62
iter:  27 15:14:44  -184.659552c -6.17  -3.71
iter:  28 15:17:59  -184.661099c -5.98  -3.75
iter:  29 15:21:14  -184.659685c -6.23  -3.66
iter:  30 15:24:29  -184.659506c -6.17  -3.90
iter:  31 15:27:43  -184.659652c -6.64  -4.03c
iter:  32 15:30:52  -184.659488c -6.47  -4.13c
iter:  33 15:34:06  -184.659290c -6.86  -4.29c
iter:  34 15:37:18  -184.659394c -6.76  -4.26c
iter:  35 15:40:35  -184.659235c -7.32  -4.36c
iter:  36 15:43:52  -184.659187c -7.53c -4.48c

Converged after 36 iterations.

Dipole moment: (-29.433312, 2.520320, -0.008984) |e|*Ang

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

Kinetic:       -306.836805
Potential:      +38.846005
External:        +0.000000
XC:             +89.300539
Entropy (-ST):   -3.456602
Local:           -4.240625
--------------------------
Free energy:   -186.387487
Extrapolated:  -184.659187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43206    1.42133
  0   476     -0.41980    1.36968
  0   477     -0.40561    1.30685
  0   478     -0.38877    1.22878

  1   475     -0.35788    1.07830
  1   476     -0.34221    1.00006
  1   477     -0.33433    0.96072
  1   478     -0.31949    0.88699


Fermi level: -0.34219

No gap

Forces in eV/Ang:
  0 Pd    0.07394    0.09070    0.04876
  1 Pd    0.08131   -0.04359   -0.00718
  2 Pd   -0.00857   -0.00193    0.13895
  3 Pd   -0.01514   -0.00222    0.09919
  4 Pd    0.03077   -0.19036   -0.10161
  5 Pd    0.07723    0.04009   -0.26084
  6 Pd    0.06615   -0.08465   -0.10844
  7 Pd    0.01248   -0.16175   -0.12369
  8 Au   -0.25340    0.06918   -0.22517
  9 Pd   -0.07808    0.02255   -0.39491
 10 Pd    0.27760   -0.08007   -0.26996
 11 Au    0.18412   -0.08724   -0.22587
 12 Pd    0.20366    0.06761    0.02810
 13 Pd    0.12284   -0.10517    0.10222
 14 Au    0.28857    0.06442    0.65649
 15 Au    0.10723   -0.28159    0.65907
 16 Pd   -0.13525   -0.15659   -0.09271
 17 Au    0.13082    0.08055   -0.80873
 18 Pd    0.01342   -0.16826   -0.07541
 19 Pd    0.08267    0.12848    0.02825
 20 Pd   -0.08001   -0.03991   -0.08701
 21 Pd    0.08766    0.13063    0.05993
 22 Pd    0.47141    0.19608    0.03604
 23 Au    0.11072   -0.39206    0.20768
 24 Pd    0.22818    0.10738   -0.20108
 25 Pd   -0.05679   -0.13844   -0.08063
 26 Pd    0.03159    0.02045   -0.08973
 27 Au    0.11725   -0.23294   -0.01669
 28 Pd    0.01399   -0.05380    0.08020
 29 Pd   -0.00628   -0.09319   -0.00012
 30 Pd   -0.16234   -0.15982    0.17072
 31 Pd    0.20685    0.11959   -0.02180
 32 Pd   -0.00765   -0.00950    0.11452
 33 Pd   -0.06496   -0.11933    0.10418
 34 Pd   -0.06999    0.22198   -0.04811
 35 Pd    0.00064   -0.16361   -0.04754
 36 Au    0.00453   -0.00614   -0.00620
 37 Pd    0.00540    0.12598   -0.09831
 38 Pd   -0.09701   -0.18692    0.04202
 39 Pd   -0.07946    0.16361    0.00610
 40 Pd   -0.03946    0.12470   -0.17715
 41 Pd    0.11263    0.04452    0.07762
 42 Pd   -0.05854    0.08650    0.04903
 43 Pd   -0.15547    0.13029   -0.06643
 44 Au   -0.40839    0.01039    0.48151
 45 Pd   -0.30081   -0.07774    0.07135
 46 Pd   -0.12959   -0.00007   -0.11872
 47 Pd    0.11248    0.13433   -0.09242
 48 Au   -0.02668    0.01178   -0.42102
 49 Pd    0.07770    0.11936    0.10274
 50 Pd    0.15929    0.10941   -0.04922
 51 Pd   -0.23599   -0.05550   -0.08037
 52 Au   -0.38875    0.23531    0.01855
 53 Pd   -0.21665   -0.02486    0.07050
 54 Pd   -0.10794   -0.04917   -0.10105
 55 Pd    0.05147    0.20648    0.18035
 56 Pd    0.04485   -0.11413   -0.03669
 57 Pd   -0.23639    0.00313   -0.07079
 58 Pd   -0.32462   -0.15697   -0.11026
 59 Au    0.28099    0.18083   -0.22821
 60 Pd    0.27687    0.13546    0.09631
 61 Au    0.10195    0.04152    0.65874
 62 Au   -0.23896    0.24240    0.61566
 63 Pd   -0.27661   -0.02757   -0.02594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709665    0.009070   10.004876    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129167    2.453013    9.999282    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.538943   -0.000193   10.013895    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957051    2.457150   10.009919    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380406    3.257460   12.306672    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966288    0.823133   12.290748    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546416    3.268031   12.305988    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122285    0.802949   12.304463    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.514461    1.645166   14.611148    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.950757    4.097875   14.594174    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.405090    1.630241   14.606670    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.814505    4.086896   14.611078    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.235224    4.921506   16.953308    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808378    2.446855   16.960720    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.406187    4.921186   17.016146    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.969288    2.429213   17.016405    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526276    4.899085    9.990729    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.971647    7.380171    9.919127    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378671    4.897919    9.992459    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804360    7.384965   10.002825    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.206857    8.187249   12.308132    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804860    5.746932   12.322826    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.424471    8.210848   12.320437    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.969637    5.694662   12.337601    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.400148    6.563730   14.613557    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790415    8.996520   14.625602    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218017    6.555037   14.624692    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.645347    8.987070   14.631996    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378728   -0.005380   16.958518    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.632995    7.362797   16.950486    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523566   -0.015982   16.967570    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.816779    7.384075   16.948317    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376564   -0.000950   10.011452    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.789598    2.445439   10.010418    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.857744    0.022198    9.995189    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283571    2.441011    9.995246    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702725    3.275882   12.316212    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284047    0.831722   12.307002    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205157    3.257804   12.321035    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788148    0.835485   12.317443    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210913    1.650719   14.615950    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644886    4.100072   14.641427    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696418    1.646898   14.638568    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.105489    4.108649   14.627022    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.498962    4.915783   16.998648    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.090955    2.449599   16.957633    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689313    4.914737   16.938626    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.294756    2.470805   16.941256    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.212191    4.915923    9.957898    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641393    7.384053   10.010274    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718201    4.925685    9.995078    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.097437    7.366566    9.991963    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.500925    8.214771   12.318687    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.099372    5.731382   12.323883    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041593    8.186323   12.306727    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638770    5.754516   12.334868    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056872    6.541579   14.629996    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.447512    9.010677   14.626587    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.507339    6.537295   14.622639    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.986664    9.028447   14.610844    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.729959    0.013546   16.960128    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.968760    7.376268   17.016372    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.840847    0.024240   17.012064    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.093375    7.369360   16.947904    ( 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 15:48:31  -197.325895  -1.44
iter:   2 15:51:46  -229.063575  -1.26  -1.79
iter:   3 15:55:04  -188.394207  -1.87  -1.53
iter:   4 15:58:21  -185.701838  -2.40  -2.14
iter:   5 16:01:36  -185.324115  -3.04  -2.37
iter:   6 16:04:54  -185.410267c -3.01  -2.47
iter:   7 16:08:10  -185.123275c -3.63  -2.42
iter:   8 16:11:27  -185.018705c -3.54  -2.62
iter:   9 16:14:41  -185.002003c -3.86  -2.85
iter:  10 16:17:54  -184.998297c -4.36  -2.98
iter:  11 16:21:12  -184.989900c -4.89  -3.04
iter:  12 16:24:28  -184.990815c -4.99  -3.11
iter:  13 16:27:43  -184.984816c -4.60  -3.16
iter:  14 16:30:59  -184.984972c -5.13  -3.30
iter:  15 16:34:16  -184.984845c -5.25  -3.44
iter:  16 16:37:35  -184.983962c -5.36  -3.48
iter:  17 16:40:52  -184.983428c -5.62  -3.61
iter:  18 16:44:06  -184.983112c -5.67  -3.60
iter:  19 16:47:18  -184.982369c -6.09  -3.78
iter:  20 16:50:32  -184.982554c -6.21  -3.88
iter:  21 16:53:46  -184.982377c -6.49  -3.97
iter:  22 16:56:59  -184.982544c -6.42  -4.05c
iter:  23 17:00:14  -184.982320c -6.76  -4.10c
iter:  24 17:03:27  -184.982529c -7.02  -4.20c
iter:  25 17:06:42  -184.982387c -7.09  -4.23c
iter:  26 17:09:53  -184.982521c -7.21  -4.31c
iter:  27 17:13:04  -184.982499c -7.31  -4.34c
iter:  28 17:16:18  -184.982590c -7.50c -4.41c

Converged after 28 iterations.

Dipole moment: (-32.598893, -0.017792, -0.019422) |e|*Ang

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

Kinetic:       -324.204354
Potential:      +53.551983
External:        +0.000000
XC:             +91.659583
Entropy (-ST):   -3.463122
Local:           -4.258242
--------------------------
Free energy:   -186.714152
Extrapolated:  -184.982590

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43843    1.41971
  0   476     -0.42856    1.37821
  0   477     -0.41173    1.30395
  0   478     -0.39576    1.22980

  1   475     -0.36622    1.08606
  1   476     -0.35085    1.00945
  1   477     -0.33984    0.95441
  1   478     -0.32802    0.89569


Fermi level: -0.34896

No gap

Forces in eV/Ang:
  0 Pd    0.01051    0.03676   -0.00913
  1 Pd    0.02542   -0.02107   -0.01135
  2 Pd    0.01674    0.00531    0.03336
  3 Pd   -0.01233   -0.00309   -0.02238
  4 Pd    0.06291   -0.06592   -0.08716
  5 Pd   -0.00637   -0.05980   -0.01525
  6 Pd   -0.07372   -0.07927   -0.11034
  7 Pd    0.01373    0.00695   -0.04031
  8 Au    0.08057   -0.03081    0.09642
  9 Pd    0.02977   -0.09916    0.30656
 10 Pd   -0.08863   -0.00686    0.02198
 11 Au   -0.06112    0.06786    0.12073
 12 Pd    0.07151    0.02485   -0.02316
 13 Pd    0.03451    0.05043   -0.00333
 14 Au    0.02691   -0.03637    0.17415
 15 Au   -0.01980   -0.02251    0.14913
 16 Pd   -0.01942    0.01083   -0.00170
 17 Au   -0.02280   -0.00705   -0.18859
 18 Pd   -0.01315   -0.04073   -0.00522
 19 Pd    0.03541    0.02534   -0.01745
 20 Pd    0.07770    0.02123   -0.00782
 21 Pd    0.10781   -0.02913   -0.14625
 22 Pd   -0.06951   -0.03864   -0.19673
 23 Au   -0.02393    0.24663   -0.26518
 24 Pd   -0.02940   -0.03395    0.15808
 25 Pd    0.13677    0.02440    0.02626
 26 Pd    0.04465   -0.02909   -0.00780
 27 Au   -0.08650    0.06878   -0.00201
 28 Pd   -0.06116   -0.04177    0.02171
 29 Pd   -0.00978   -0.04301    0.00792
 30 Pd   -0.02238   -0.03664   -0.01278
 31 Pd    0.09135    0.02782   -0.03352
 32 Pd    0.01403   -0.00664    0.02654
 33 Pd   -0.02338   -0.03626    0.01512
 34 Pd   -0.03755    0.04391   -0.02672
 35 Pd    0.01274   -0.00240   -0.03490
 36 Au   -0.03374   -0.00185   -0.08198
 37 Pd    0.00352    0.02363   -0.08538
 38 Pd    0.05078    0.06036   -0.15642
 39 Pd   -0.02962    0.01966   -0.03634
 40 Pd    0.05978   -0.09757    0.04074
 41 Pd    0.02152    0.03356   -0.03793
 42 Pd   -0.03802    0.05825   -0.02429
 43 Pd   -0.00760    0.00328    0.02831
 44 Au    0.00972   -0.08089    0.17836
 45 Pd   -0.04665   -0.01701    0.01068
 46 Pd   -0.09411    0.00867   -0.02998
 47 Pd    0.00462    0.03761   -0.05686
 48 Au    0.05108   -0.01210   -0.13981
 49 Pd    0.00409    0.02754    0.03926
 50 Pd    0.00968    0.02119   -0.00186
 51 Pd   -0.01232   -0.01937   -0.04894
 52 Au    0.11667   -0.08474   -0.19458
 53 Pd   -0.00981    0.00033   -0.06751
 54 Pd   -0.11336    0.01938   -0.04443
 55 Pd   -0.06998   -0.02278   -0.03127
 56 Pd   -0.02627   -0.03351    0.00013
 57 Pd    0.07636    0.02091    0.09771
 58 Pd    0.01670    0.05697    0.11609
 59 Au   -0.13281   -0.03150    0.18850
 60 Pd    0.02211    0.02079    0.02786
 61 Au   -0.01677    0.07687    0.16877
 62 Au    0.04991   -0.01417    0.17803
 63 Pd   -0.08369    0.03559   -0.04606

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711950    0.014330   10.004727    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133106    2.450134    9.997995    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540528    0.000322   10.019589    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955536    2.456796   10.009225    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387387    3.247578   12.296043    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966886    0.817624   12.284940    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539896    3.258490   12.292860    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123902    0.801037   12.298302    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.518644    1.643116   14.617423    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.952555    4.088027   14.619339    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.400469    1.628234   14.604548    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.811200    4.092469   14.619846    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.245899    4.925164   16.951379    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813928    2.450341   16.962037    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.413646    4.918485   17.044750    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.968990    2.422321   17.042472    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.522078    4.897657    9.989048    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.971424    7.380753    9.886563    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377535    4.890990    9.990696    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.809351    7.389662   10.001486    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213562    8.188787   12.305912    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.817389    5.746053   12.308734    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.424968    8.210052   12.300756    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.968971    5.713699   12.313658    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.400826    6.561977   14.626575    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.803581    8.996785   14.626997    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223129    6.552373   14.622431    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.638341    8.990372   14.631518    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372655   -0.010557   16.962057    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631886    7.356853   16.951299    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518624   -0.022353   16.969027    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.829549    7.388883   16.944511    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377886   -0.001789   10.016046    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.786135    2.439766   10.013668    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852739    0.030327    9.991654    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284894    2.438106    9.990879    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.699323    3.275592   12.307667    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284498    0.836203   12.296610    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208812    3.260986   12.305604    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783805    0.840168   12.313799    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.216429    1.642693   14.617269    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.648933    4.104253   14.638781    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.691550    1.654303   14.636862    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.102181    4.111104   14.628859    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.493330    4.907620   17.024843    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.081263    2.446583   16.959892    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.677513    4.915629   16.933610    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.297059    2.476862   16.933897    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.217019    4.914868    9.936658    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.643076    7.388828   10.015987    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.721785    4.929646    9.994087    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.092334    7.363669    9.985615    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.506629    8.209864   12.298945    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.094842    5.731013   12.318073    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.028162    8.187521   12.300509    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632397    5.755524   12.334575    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054895    6.536273   14.629414    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451539    9.012882   14.635502    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.503786    6.540614   14.632807    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.977547    9.028139   14.626555    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.736734    0.017888   16.964562    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.968689    7.384861   17.044457    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.842106    0.026718   17.040403    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.080261    7.372578   16.942738    ( 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 17:20:58  -187.438262  -2.20
iter:   2 17:24:12  -192.059989  -2.09  -2.15
iter:   3 17:27:27  -186.143087  -2.46  -1.94
iter:   4 17:30:44  -185.118373  -3.42  -2.34
iter:   5 17:34:03  -185.080105  -3.80  -2.87
iter:   6 17:37:23  -185.067409c -4.31  -2.93
iter:   7 17:40:42  -185.057936c -4.53  -3.03
iter:   8 17:44:02  -185.051689c -4.56  -3.18
iter:   9 17:47:30  -185.049182c -4.92  -3.32
iter:  10 17:50:56  -185.049571c -5.55  -3.47
iter:  11 17:54:20  -185.049440c -5.50  -3.49
iter:  12 17:57:46  -185.048808c -5.62  -3.51
iter:  13 18:01:10  -185.047933c -5.53  -3.66
iter:  14 18:04:33  -185.048154c -6.14  -3.87
iter:  15 18:07:52  -185.047699c -6.43  -3.96
iter:  16 18:11:10  -185.047813c -6.19  -3.98
iter:  17 18:14:29  -185.047549c -6.39  -4.13c
iter:  18 18:17:48  -185.047585c -6.65  -4.08c
iter:  19 18:21:12  -185.047441c -7.09  -4.29c
iter:  20 18:24:37  -185.047478c -7.24  -4.40c
iter:  21 18:27:58  -185.047397c -7.39  -4.51c
iter:  22 18:31:19  -185.047478c -7.46c -4.56c

Converged after 22 iterations.

Dipole moment: (-34.756442, -0.383718, -0.025408) |e|*Ang

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

Kinetic:       -329.253124
Potential:      +57.687538
External:        +0.000000
XC:             +92.559425
Entropy (-ST):   -3.464403
Local:           -4.309116
--------------------------
Free energy:   -186.779680
Extrapolated:  -185.047478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44428    1.42406
  0   476     -0.43344    1.37861
  0   477     -0.41650    1.30382
  0   478     -0.39988    1.22665

  1   475     -0.37116    1.08681
  1   476     -0.35513    1.00689
  1   477     -0.34399    0.95123
  1   478     -0.33227    0.89301


Fermi level: -0.35375

No gap

Forces in eV/Ang:
  0 Pd   -0.01134    0.00872   -0.06307
  1 Pd   -0.00527   -0.00870   -0.06212
  2 Pd    0.01813    0.00663   -0.03119
  3 Pd   -0.00890   -0.01060   -0.06377
  4 Pd   -0.04046    0.08723    0.04940
  5 Pd   -0.02872   -0.01026    0.04746
  6 Pd    0.02816    0.02548    0.04298
  7 Pd   -0.00148    0.01353    0.04994
  8 Au    0.03394    0.02901    0.06564
  9 Pd    0.00442    0.02401    0.11158
 10 Pd   -0.05590    0.01453    0.06954
 11 Au   -0.03211    0.00488    0.02029
 12 Pd   -0.00609    0.00687    0.00798
 13 Pd    0.00415    0.02533   -0.00775
 14 Au   -0.01862    0.01270    0.12556
 15 Au   -0.02189   -0.00758    0.10201
 16 Pd    0.00239    0.02629   -0.03417
 17 Au   -0.02080    0.01080   -0.16015
 18 Pd    0.00466   -0.00517   -0.03498
 19 Pd    0.01718   -0.00813   -0.05608
 20 Pd    0.00070    0.01157    0.02273
 21 Pd    0.00464   -0.04081   -0.05934
 22 Pd   -0.09592   -0.03168   -0.02296
 23 Au    0.00876    0.03325    0.00447
 24 Pd   -0.07752   -0.01948    0.06707
 25 Pd   -0.04198    0.01863   -0.04549
 26 Pd    0.00003   -0.02039   -0.02373
 27 Au    0.02259    0.02792    0.01753
 28 Pd   -0.04114   -0.00529    0.01869
 29 Pd   -0.00516    0.00380    0.02107
 30 Pd    0.02374    0.01693    0.02497
 31 Pd    0.00595   -0.02475    0.00278
 32 Pd    0.01078   -0.00680   -0.03463
 33 Pd    0.00176    0.00270   -0.06676
 34 Pd   -0.01172   -0.01137   -0.05068
 35 Pd    0.01686    0.03103   -0.07973
 36 Au   -0.00786    0.01392   -0.03893
 37 Pd   -0.01144   -0.05889    0.01492
 38 Pd    0.01824    0.06618   -0.04135
 39 Pd    0.03720   -0.07424    0.03419
 40 Pd   -0.00534   -0.02143    0.01903
 41 Pd   -0.05337   -0.01396   -0.09748
 42 Pd    0.01443   -0.02324   -0.06211
 43 Pd    0.07281   -0.02247    0.01301
 44 Au    0.03171   -0.01446    0.10794
 45 Pd    0.02012    0.00461    0.01491
 46 Pd   -0.00153    0.00751    0.02587
 47 Pd   -0.02697   -0.00512   -0.01421
 48 Au    0.03801   -0.00711   -0.11414
 49 Pd   -0.01547   -0.00907   -0.02756
 50 Pd   -0.02645   -0.00644   -0.02514
 51 Pd    0.02395    0.00396   -0.05608
 52 Au    0.05524   -0.01584   -0.05256
 53 Pd    0.03159    0.01915   -0.01226
 54 Pd    0.04158    0.01029    0.04696
 55 Pd   -0.03136   -0.05655   -0.07117
 56 Pd   -0.01704    0.04938   -0.04309
 57 Pd    0.05493    0.00471    0.00094
 58 Pd    0.09019    0.00874    0.06105
 59 Au   -0.02106   -0.06583    0.05540
 60 Pd   -0.02663   -0.00534    0.01457
 61 Au   -0.01280   -0.00633    0.10818
 62 Au    0.03567   -0.01117    0.12573
 63 Pd    0.00154   -0.00156    0.00533

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711816    0.018226    9.996503    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134520    2.447512    9.989097    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543569    0.001414   10.018601    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953622    2.455215   10.000972    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385068    3.254020   12.297622    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963739    0.814179   12.287351    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.541325    3.257420   12.292495    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124452    0.801110   12.301693    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.523467    1.646545   14.627530    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953446    4.087253   14.642512    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.392664    1.628875   14.611405    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.806586    4.094947   14.624918    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.250732    4.928007   16.951804    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817519    2.454579   16.962145    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.415950    4.919430   17.077343    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.966557    2.416786   17.070867    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.519856    4.899671    9.983229    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.969305    7.382911    9.846794    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377761    4.886422    9.984836    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.814220    7.391284    9.993580    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.215995    8.190747   12.307522    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.823761    5.740980   12.295240    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.415070    8.206617   12.289659    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.970508    5.723837   12.305448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392054    6.559259   14.639834    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.803138    8.998586   14.621020    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225455    6.548647   14.617785    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.639117    8.994138   14.633568    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364687   -0.013744   16.966507    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630694    7.354333   16.954461    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518792   -0.023679   16.973972    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.836889    7.388276   16.943163    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379837   -0.003105   10.013996    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784545    2.437061   10.006693    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.848669    0.033495    9.983109    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287708    2.440095    9.978100    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.696874    3.277298   12.298843    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283186    0.830924   12.293689    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212220    3.270093   12.293857    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.786509    0.833135   12.316888    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217793    1.637191   14.619339    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644132    4.104391   14.625071    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.691106    1.654792   14.628116    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109644    4.109878   14.630983    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.492848    4.902330   17.053054    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.078155    2.445487   16.963248    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.671619    4.917008   16.934285    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.295065    2.479490   16.928379    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.223974    4.913543    9.910041    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642160    7.390304   10.015284    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.720669    4.931076    9.990019    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.092036    7.362665    9.974983    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.514153    8.207057   12.283757    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.095919    5.733278   12.314411    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.027485    8.189114   12.303609    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625831    5.749573   12.325970    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052046    6.540002   14.623186    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459205    9.014453   14.638946    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.512492    6.542260   14.644594    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.972547    9.020246   14.639221    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.737611    0.019777   16.968928    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.967537    7.387849   17.074520    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.846021    0.027667   17.072673    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.073373    7.373556   16.941140    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:36:07  -186.009714  -2.46
iter:   2 18:39:23  -185.616795  -2.56  -2.29
iter:   3 18:42:39  -185.835874c -3.23  -2.54
iter:   4 18:45:56  -185.109181  -3.75  -2.37
iter:   5 18:49:12  -185.097585  -4.37  -3.03
iter:   6 18:52:28  -185.090888c -4.44  -3.14
iter:   7 18:55:43  -185.088488c -4.97  -3.31
iter:   8 18:58:58  -185.087398c -5.25  -3.41
iter:   9 19:02:11  -185.087069c -5.40  -3.50
iter:  10 19:05:24  -185.092899c -5.42  -3.61
iter:  11 19:08:35  -185.086609c -5.55  -3.40
iter:  12 19:11:51  -185.086708c -6.19  -3.86
iter:  13 19:15:06  -185.086204c -6.30  -3.95
iter:  14 19:18:21  -185.085979c -6.38  -4.02c
iter:  15 19:21:38  -185.085794c -6.50  -4.14c
iter:  16 19:24:55  -185.086327c -6.63  -4.19c
iter:  17 19:28:09  -185.085708c -6.84  -4.01c
iter:  18 19:31:23  -185.085759c -7.17  -4.32c
iter:  19 19:34:38  -185.085710c -7.34  -4.45c
iter:  20 19:37:56  -185.085736c -7.42c -4.52c

Converged after 20 iterations.

Dipole moment: (-35.520299, -0.975471, -0.027651) |e|*Ang

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

Kinetic:       -337.462056
Potential:      +64.538279
External:        +0.000000
XC:             +93.890107
Entropy (-ST):   -3.458766
Local:           -4.322683
--------------------------
Free energy:   -186.815119
Extrapolated:  -185.085736

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44980    1.42713
  0   476     -0.43887    1.38144
  0   477     -0.42044    1.30004
  0   478     -0.40412    1.22410

  1   475     -0.37491    1.08175
  1   476     -0.35841    0.99944
  1   477     -0.34802    0.94757
  1   478     -0.33542    0.88502


Fermi level: -0.35852

No gap

Forces in eV/Ang:
  0 Pd   -0.00887   -0.01263   -0.04311
  1 Pd   -0.00633    0.00378   -0.03287
  2 Pd    0.00099    0.00252   -0.02799
  3 Pd    0.00156   -0.00446   -0.02165
  4 Pd   -0.03698    0.03738    0.05837
  5 Pd    0.00617    0.04351    0.03421
  6 Pd    0.04361    0.05585    0.05745
  7 Pd   -0.01846    0.01621    0.01564
  8 Au   -0.00016    0.01857    0.04433
  9 Pd    0.00380    0.06851    0.05008
 10 Pd    0.00563    0.02912    0.05855
 11 Au   -0.03001   -0.00930   -0.00932
 12 Pd   -0.03857   -0.01030    0.00209
 13 Pd   -0.02239   -0.00946    0.00014
 14 Au   -0.02186    0.01209    0.05672
 15 Au    0.00305    0.02196    0.06100
 16 Pd    0.01537    0.01392   -0.02128
 17 Au    0.00825    0.00202   -0.08635
 18 Pd    0.00844    0.01912   -0.03639
 19 Pd   -0.01284   -0.01319   -0.03740
 20 Pd   -0.05011   -0.01637    0.00932
 21 Pd   -0.05436    0.00218   -0.00833
 22 Pd   -0.03462   -0.03075    0.00712
 23 Au    0.00945   -0.04517    0.06564
 24 Pd   -0.02151   -0.01995    0.02125
 25 Pd   -0.07066   -0.01263   -0.02218
 26 Pd   -0.04384    0.01497   -0.02799
 27 Au    0.01741   -0.00791    0.03222
 28 Pd    0.02526    0.01303    0.01721
 29 Pd    0.00095    0.02142    0.00685
 30 Pd    0.00479    0.01547    0.01977
 31 Pd   -0.04177   -0.01888   -0.00217
 32 Pd    0.00249   -0.00415   -0.01885
 33 Pd    0.00532    0.01767   -0.02752
 34 Pd    0.01162   -0.01427   -0.04934
 35 Pd    0.00514    0.01010   -0.05577
 36 Au    0.04539   -0.01227   -0.01861
 37 Pd   -0.00816   -0.02452    0.01464
 38 Pd   -0.04340   -0.02252   -0.01834
 39 Pd    0.01316    0.00606    0.02835
 40 Pd   -0.03351    0.00355    0.00770
 41 Pd   -0.01075   -0.02658   -0.04685
 42 Pd    0.01706   -0.03417   -0.03110
 43 Pd    0.02815    0.01991    0.01545
 44 Au    0.01377    0.02284    0.03916
 45 Pd    0.01527    0.01159    0.00729
 46 Pd    0.04277   -0.00382   -0.01360
 47 Pd   -0.01355   -0.01383   -0.01858
 48 Au   -0.00917   -0.00280   -0.07918
 49 Pd   -0.00318   -0.01009   -0.03017
 50 Pd   -0.00821   -0.00560   -0.04029
 51 Pd    0.01288    0.01151   -0.03930
 52 Au    0.01329   -0.02086    0.01265
 53 Pd    0.03950    0.01471    0.02328
 54 Pd    0.07926   -0.01428    0.02301
 55 Pd    0.01788   -0.00289   -0.08087
 56 Pd    0.02410    0.01337   -0.03279
 57 Pd    0.03719    0.00049    0.01038
 58 Pd    0.04262   -0.02936    0.03303
 59 Au    0.01251   -0.02590    0.01749
 60 Pd   -0.02029   -0.01427   -0.00740
 61 Au   -0.00399   -0.03338    0.06311
 62 Au   -0.01518   -0.00302    0.04301
 63 Pd    0.04037   -0.01412    0.01423

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711075    0.019126    9.987101    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135190    2.446373    9.980744    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545205    0.002319   10.015661    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952780    2.453907    9.994685    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380789    3.258860   12.303871    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963831    0.818053   12.291757    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546431    3.262768   12.297189    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122267    0.803150   12.303324    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.526485    1.649825   14.639795    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954947    4.094493   14.665979    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389387    1.633016   14.622193    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.799275    4.096128   14.628036    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.249551    4.928436   16.951630    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816875    2.455646   16.962553    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.415476    4.920706   17.105244    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.966088    2.416421   17.097280    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.520286    4.902126    9.977591    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.969751    7.384047    9.810839    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378773    4.885837    9.976801    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.815318    7.391165    9.984801    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211179    8.189348   12.308834    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.821290    5.739331   12.285104    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.406375    8.200359   12.280923    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.972181    5.726391   12.305250    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.385974    6.554662   14.651653    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796257    8.997377   14.616165    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220998    6.548918   14.611292    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.639757    8.995321   14.639086    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364120   -0.014353   16.971677    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630112    7.355023   16.956795    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.518123   -0.023625   16.978973    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.836679    7.386602   16.941197    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381272   -0.004430   10.011802    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783803    2.437212   10.001158    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.847625    0.034734    9.971621    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289827    2.441482    9.963994    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702055    3.275849   12.290414    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281640    0.826774   12.291783    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207797    3.270644   12.282309    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788085    0.833213   12.321112    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214809    1.633343   14.621734    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.642145    4.101609   14.612519    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692101    1.651943   14.619915    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115448    4.113275   14.634691    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.493309    4.901578   17.076176    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.076646    2.446027   16.966126    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.672705    4.917139   16.930868    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292982    2.480023   16.921445    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.226329    4.912342    9.882751    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641859    7.390650   10.012126    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.720073    4.931852    9.982179    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.092472    7.363246    9.963513    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.520699    8.201199   12.274564    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.101099    5.736184   12.314957    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.035370    8.187819   12.306257    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.624446    5.747406   12.310447    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054219    6.541655   14.615943    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468871    9.015731   14.644547    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.520978    6.539389   14.656804    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.969798    9.013482   14.651143    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.736715    0.019457   16.970523    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.966459    7.386331   17.102439    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.845474    0.028130   17.098284    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.073448    7.372719   16.941211    ( 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 19:42:43  -185.881364  -2.50
iter:   2 19:46:01  -185.500801  -2.68  -2.34
iter:   3 19:49:20  -185.616006c -3.36  -2.62
iter:   4 19:52:41  -185.149672c -3.78  -2.43
iter:   5 19:56:02  -185.117389  -4.44  -2.91
iter:   6 19:59:20  -185.109698c -4.44  -3.16
iter:   7 20:02:41  -185.107695c -4.89  -3.32
iter:   8 20:06:02  -185.106587c -5.36  -3.42
iter:   9 20:09:24  -185.106673c -5.71  -3.48
iter:  10 20:12:47  -185.113484c -5.22  -3.53
iter:  11 20:16:09  -185.105691c -5.45  -3.37
iter:  12 20:19:29  -185.105638c -6.03  -3.70
iter:  13 20:22:52  -185.105595c -6.36  -3.81
iter:  14 20:26:14  -185.105319c -6.39  -3.90
iter:  15 20:29:34  -185.105335c -6.28  -3.99
iter:  16 20:32:53  -185.105618c -6.46  -4.05c
iter:  17 20:36:11  -185.105104c -6.82  -4.00
iter:  18 20:39:21  -185.105125c -7.01  -4.22c
iter:  19 20:42:34  -185.105159c -7.17  -4.32c
iter:  20 20:45:48  -185.105067c -7.06  -4.36c
iter:  21 20:49:01  -185.105085c -7.41c -4.50c

Converged after 21 iterations.

Dipole moment: (-36.028728, -1.148795, -0.026896) |e|*Ang

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

Kinetic:       -344.456269
Potential:      +70.346901
External:        +0.000000
XC:             +95.079816
Entropy (-ST):   -3.451868
Local:           -4.349599
--------------------------
Free energy:   -186.831019
Extrapolated:  -185.105085

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45437    1.42855
  0   476     -0.44398    1.38518
  0   477     -0.42390    1.29655
  0   478     -0.40792    1.22207

  1   475     -0.37851    1.07862
  1   476     -0.36111    0.99181
  1   477     -0.35163    0.94446
  1   478     -0.33847    0.87917


Fermi level: -0.36275

No gap

Forces in eV/Ang:
  0 Pd   -0.00384   -0.01710   -0.01932
  1 Pd    0.00604    0.01218   -0.00770
  2 Pd   -0.00604   -0.00226   -0.00009
  3 Pd    0.00791    0.00553    0.01687
  4 Pd   -0.02690    0.00695    0.02593
  5 Pd    0.00607    0.02100    0.02737
  6 Pd    0.03267    0.03484    0.05071
  7 Pd    0.00697   -0.00198   -0.01443
  8 Au   -0.00963    0.00904    0.00463
  9 Pd   -0.01173    0.03776    0.01918
 10 Pd    0.00927    0.00641    0.04131
 11 Au    0.02345   -0.00332   -0.02081
 12 Pd   -0.02989   -0.01175   -0.02631
 13 Pd   -0.02649   -0.01417    0.02038
 14 Au   -0.00861    0.00074    0.01993
 15 Au    0.00294    0.02214    0.02674
 16 Pd    0.01968    0.00587   -0.00228
 17 Au    0.00700   -0.00827   -0.01028
 18 Pd   -0.00095    0.02081   -0.02357
 19 Pd   -0.01786   -0.01053   -0.02876
 20 Pd   -0.01936    0.00564   -0.01473
 21 Pd   -0.04199   -0.00350    0.00580
 22 Pd   -0.00475   -0.00296    0.01682
 23 Au    0.00691   -0.06447    0.05282
 24 Pd    0.00279   -0.00003   -0.00500
 25 Pd   -0.04084   -0.00694   -0.00350
 26 Pd   -0.01577    0.00010   -0.02229
 27 Au    0.01746   -0.01669   -0.00485
 28 Pd    0.03489    0.01907    0.01624
 29 Pd    0.00418    0.00755   -0.01945
 30 Pd   -0.00272    0.01249    0.00822
 31 Pd   -0.04711   -0.00799    0.00449
 32 Pd   -0.00418    0.00248    0.00999
 33 Pd   -0.00185    0.01739   -0.00754
 34 Pd    0.01908   -0.01665   -0.01761
 35 Pd   -0.00270   -0.00240   -0.02027
 36 Au    0.02003    0.00420   -0.00855
 37 Pd   -0.01293   -0.00573   -0.00310
 38 Pd   -0.02137   -0.02606   -0.00183
 39 Pd   -0.00233    0.00563    0.00261
 40 Pd   -0.01676    0.02131   -0.00116
 41 Pd   -0.00755   -0.00814   -0.02904
 42 Pd    0.01005   -0.01837    0.00147
 43 Pd   -0.00248    0.00651    0.00894
 44 Au   -0.00050    0.02076    0.01458
 45 Pd    0.01096    0.01171    0.00239
 46 Pd    0.02833   -0.00164   -0.03655
 47 Pd   -0.00249   -0.01606   -0.02208
 48 Au   -0.02872    0.00095   -0.02814
 49 Pd   -0.00014    0.00029   -0.02257
 50 Pd    0.00995   -0.00714   -0.03661
 51 Pd    0.01530    0.01156   -0.01680
 52 Au   -0.00521    0.01666    0.03012
 53 Pd    0.02487   -0.01029    0.00197
 54 Pd    0.03752    0.01031    0.00394
 55 Pd    0.02209   -0.00078   -0.04916
 56 Pd    0.00480    0.00116   -0.00831
 57 Pd   -0.00437   -0.00623    0.00137
 58 Pd    0.00907   -0.01592    0.01308
 59 Au    0.01300   -0.00144   -0.01781
 60 Pd   -0.02181   -0.01263   -0.01137
 61 Au   -0.00140   -0.01596    0.02845
 62 Au   -0.01207   -0.00489   -0.01123
 63 Pd    0.04062   -0.01468    0.02352

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.710454    0.017634    9.981529    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136568    2.447392    9.976973    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545165    0.002351   10.015262    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953412    2.454234    9.994702    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376600    3.260746   12.308033    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964331    0.820838   12.296695    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551370    3.267847   12.304074    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122981    0.803462   12.301516    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.527229    1.651712   14.645159    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954070    4.100141   14.679425    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388177    1.634816   14.631282    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.799827    4.096948   14.627702    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.246248    4.927378   16.947643    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.813664    2.454871   16.965439    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.414553    4.920717   17.118592    ( 0.0000,  0.0000,  0.0000)
  15 Au     7.965920    2.418840   17.110616    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.522789    4.903843    9.975578    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.970333    7.383197    9.796400    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.378718    4.887847    9.971223    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.813832    7.390035    9.977972    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208559    8.190272   12.307124    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816606    5.737657   12.280866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.401990    8.197774   12.278168    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.973323    5.721749   12.308784    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383875    6.553000   14.656539    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790598    8.996634   14.614454    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218523    6.548326   14.606306    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.641369    8.994440   14.639747    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.367513   -0.012533   16.975676    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630364    7.355558   16.954921    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517418   -0.022327   16.981412    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.831602    7.385339   16.940912    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.381325   -0.004550   10.012822    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783003    2.439091    9.998441    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.849332    0.033345    9.965650    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290291    2.441652    9.956628    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.705385    3.276257   12.285694    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279412    0.824845   12.289737    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.204757    3.268649   12.276732    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788016    0.833581   12.322228    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212634    1.633864   14.622808    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640447    4.100247   14.604085    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693275    1.649426   14.617308    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116962    4.114801   14.637284    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.493576    4.902945   17.087488    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.077180    2.447534   16.967463    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.675385    4.917154   16.924745    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292020    2.478482   16.915751    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.223990    4.911958    9.869192    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641711    7.391162   10.008621    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.721297    4.931336    9.974988    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.094648    7.364711    9.957236    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.523528    8.200968   12.273266    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.105782    5.735568   12.314227    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041021    8.189374   12.307174    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625864    5.745971   12.299014    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.054795    6.542151   14.612700    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471973    9.015504   14.647399    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.525151    6.537395   14.663671    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.968955    9.010710   14.654561    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.733669    0.017958   16.969922    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.965695    7.384887   17.116710    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.844669    0.027358   17.106786    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.077738    7.370979   16.943879    ( 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 20:53:35  -185.344365  -2.97
iter:   2 20:56:45  -185.463957  -3.20  -2.62
iter:   3 20:59:56  -185.409124c -3.47  -2.58
iter:   4 21:03:08  -185.125106c -4.11  -2.56
iter:   5 21:06:18  -185.116729c -4.87  -3.17
iter:   6 21:09:28  -185.112305c -4.89  -3.35
iter:   7 21:12:39  -185.111354c -5.27  -3.52
iter:   8 21:15:50  -185.110954c -5.79  -3.63
iter:   9 21:19:00  -185.110693c -6.02  -3.69
iter:  10 21:22:14  -185.112172c -5.86  -3.72
iter:  11 21:25:33  -185.110542c -5.97  -3.68
iter:  12 21:28:56  -185.110351c -6.45  -3.97
iter:  13 21:32:16  -185.110410c -6.76  -4.01c
iter:  14 21:35:38  -185.110367c -6.93  -4.10c
iter:  15 21:38:59  -185.110276c -6.79  -4.16c
iter:  16 21:42:25  -185.110601c -6.81  -4.16c
iter:  17 21:45:49  -185.110296c -7.05  -4.13c
iter:  18 21:49:16  -185.110235c -7.30  -4.40c
iter:  19 21:52:41  -185.110270c -7.48c -4.46c

Converged after 19 iterations.

Dipole moment: (-35.651391, -1.091400, -0.026015) |e|*Ang

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

Kinetic:       -348.043898
Potential:      +73.357454
External:        +0.000000
XC:             +95.655093
Entropy (-ST):   -3.448160
Local:           -4.354839
--------------------------
Free energy:   -186.834350
Extrapolated:  -185.110270

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45646    1.42895
  0   476     -0.44653    1.38760
  0   477     -0.42585    1.29638
  0   478     -0.40942    1.21978

  1   475     -0.38018    1.07709
  1   476     -0.36234    0.98802
  1   477     -0.35332    0.94297
  1   478     -0.33962    0.87506


Fermi level: -0.36474

No gap

Forces in eV/Ang:
  0 Pd    0.00310   -0.01090    0.00663
  1 Pd    0.01797    0.00721    0.01366
  2 Pd   -0.00176    0.00258    0.01089
  3 Pd    0.00343    0.00238    0.03496
  4 Pd    0.00677   -0.02213    0.01016
  5 Pd    0.00007    0.00462    0.01377
  6 Pd   -0.00256   -0.00974    0.02385
  7 Pd    0.00693    0.00008   -0.01553
  8 Au   -0.00764   -0.01010   -0.00964
  9 Pd    0.00319   -0.00030    0.01321
 10 Pd    0.00811    0.00365    0.01357
 11 Au    0.00621   -0.00739   -0.01562
 12 Pd   -0.00253   -0.00349   -0.02929
 13 Pd   -0.00667   -0.00437    0.01797
 14 Au    0.00712   -0.00112   -0.01178
 15 Au   -0.00766    0.00449    0.00068
 16 Pd    0.01688   -0.00116    0.01281
 17 Au    0.00095   -0.01051    0.03975
 18 Pd   -0.00937    0.01368   -0.00021
 19 Pd   -0.01134   -0.00393    0.00050
 20 Pd    0.00132   -0.00588   -0.01953
 21 Pd   -0.00022    0.00553    0.00201
 22 Pd    0.01747    0.00434    0.00813
 23 Au    0.00000   -0.01276    0.02513
 24 Pd    0.01802    0.00610   -0.01249
 25 Pd    0.00998   -0.00235   -0.00143
 26 Pd    0.00693    0.01005   -0.02525
 27 Au   -0.00779   -0.01060   -0.00621
 28 Pd    0.00974    0.00422    0.00457
 29 Pd   -0.00377   -0.00365   -0.03021
 30 Pd   -0.00024   -0.00195   -0.01108
 31 Pd   -0.01663    0.00071   -0.00054
 32 Pd   -0.00859    0.00900    0.02020
 33 Pd   -0.00620    0.00472    0.01117
 34 Pd    0.01106   -0.01000    0.00803
 35 Pd   -0.00594   -0.00422    0.01105
 36 Au    0.00233   -0.00687    0.00005
 37 Pd    0.00513    0.01873   -0.00600
 38 Pd   -0.00019   -0.00934   -0.00385
 39 Pd   -0.01199    0.01318   -0.00355
 40 Pd   -0.00253    0.01103   -0.01221
 41 Pd    0.01051    0.00505   -0.01943
 42 Pd    0.00125    0.00000   -0.00600
 43 Pd   -0.02092   -0.00243   -0.00309
 44 Au   -0.00999    0.00856    0.00028
 45 Pd   -0.00126    0.00449    0.00213
 46 Pd   -0.00709   -0.00152   -0.03119
 47 Pd    0.00215   -0.00286   -0.01377
 48 Au   -0.01450    0.00403    0.01640
 49 Pd    0.00262    0.00215   -0.00320
 50 Pd    0.00880    0.00012   -0.01849
 51 Pd    0.01067    0.00784    0.01502
 52 Au   -0.01112   -0.00185    0.02059
 53 Pd    0.00159    0.00361   -0.00845
 54 Pd    0.00027   -0.00369   -0.01436
 55 Pd    0.00612    0.01236   -0.02212
 56 Pd   -0.00361   -0.00631   -0.01133
 57 Pd   -0.02011   -0.00746   -0.00323
 58 Pd   -0.01836    0.00283   -0.00483
 59 Au    0.00012    0.01248   -0.02324
 60 Pd   -0.01234   -0.00174   -0.00850
 61 Au    0.00305   -0.00043   -0.00090
 62 Au    0.00039   -0.00029   -0.03551
 63 Pd    0.01339   -0.00717    0.01488

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.684    56.684   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    323.760   323.760   1.1% |
Hamiltonian:                                40.085     0.137   0.0% |
 Atomic:                                     9.044     7.052   0.0% |
  XC Correction:                             1.992     1.992   0.0% |
 Calculate atomic Hamiltonians:             24.022    24.022   0.1% |
 Communicate:                                0.057     0.057   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.082     0.082   0.0% |
 XC 3D grid:                                 6.741     6.741   0.0% |
LCAO initialization:                       277.479     0.425   0.0% |
 LCAO eigensolver:                          11.752     0.005   0.0% |
  Calculate projections:                     0.226     0.226   0.0% |
  DenseAtomicCorrection:                     0.158     0.158   0.0% |
  Distribute overlap matrix:                 0.014     0.014   0.0% |
  Orbital Layouts:                           1.782     1.782   0.0% |
  Potential matrix:                          9.502     9.502   0.0% |
  Sum over cells:                            0.066     0.066   0.0% |
 LCAO to grid:                             262.295   262.295   0.9% |
 Set positions (LCAO WFS):                   3.007     0.686   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.696     1.696   0.0% |
  ST tci:                                    0.504     0.504   0.0% |
  mktci:                                     0.116     0.116   0.0% |
PWDescriptor:                                0.872     0.872   0.0% |
Redistribute:                                0.053     0.053   0.0% |
SCF-cycle:                               28664.010  1823.046   6.2% |-|
 Davidson:                               24172.442  5525.687  18.7% |------|
  Apply H:                                1624.986  1597.101   5.4% |-|
   HMM T:                                   27.885    27.885   0.1% |
  Subspace diag:                          3680.567     0.042   0.0% |
   calc_h_matrix:                         2341.162   757.429   2.6% ||
    Apply H:                              1583.733  1555.476   5.3% |-|
     HMM T:                                 28.256    28.256   0.1% |
   diagonalize:                             79.257    79.257   0.3% |
   rotate_psi:                            1260.105  1260.105   4.3% |-|
  calc. matrices:                         8262.942  5052.903  17.1% |------|
   Apply H:                               3210.038  3154.565  10.7% |---|
    HMM T:                                  55.473    55.473   0.2% |
  diagonalize:                            2304.839  2304.839   7.8% |--|
  rotate_psi:                             2773.421  2773.421   9.4% |---|
 Density:                                 1655.172     0.009   0.0% |
  Atomic density matrices:                   3.684     3.684   0.0% |
  Mix:                                     645.516   645.516   2.2% ||
  Multipole moments:                         0.215     0.215   0.0% |
  Pseudo density:                         1005.748  1005.740   3.4% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              915.936     3.504   0.0% |
  Atomic:                                  197.892   147.832   0.5% |
   XC Correction:                           50.061    50.061   0.2% |
  Calculate atomic Hamiltonians:           552.178   552.178   1.9% ||
  Communicate:                               0.741     0.741   0.0% |
  Poisson:                                   1.972     1.972   0.0% |
  XC 3D grid:                              159.649   159.649   0.5% |
 Orthonormalize:                            97.414     0.003   0.0% |
  calc_s_matrix:                            15.813    15.813   0.1% |
  inverse-cholesky:                          1.375     1.375   0.0% |
  projections:                              54.090    54.090   0.2% |
  rotate_psi_s:                             26.134    26.134   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     111.947   111.947   0.4% |
-------------------------------------------------------------------
Total:                                             29474.892 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 21:53:37 2023
