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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 13:16:14 2023
Arch:   x86_64
Pid:    87541
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: 251.52 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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     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 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 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 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 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 Au    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 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 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     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 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 Pd    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 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:23:34  -240.830491
iter:   2 13:26:07  -223.804633  -1.32  -1.20
iter:   3 13:28:40  -222.073525  -1.29  -1.27
iter:   4 13:31:13  -230.587594  -0.86  -1.31
iter:   5 13:33:48  -204.694151  -0.90  -1.39
iter:   6 13:36:18  -193.003909  -1.91  -1.75
iter:   7 13:38:47  -188.712866  -1.92  -1.81
iter:   8 13:41:16  -188.259008  -2.51  -1.84
iter:   9 13:43:47  -188.090711  -2.13  -1.91
iter:  10 13:46:18  -186.230269  -2.54  -1.99
iter:  11 13:48:52  -186.024089  -2.97  -2.12
iter:  12 13:51:24  -185.949406c -3.24  -2.17
iter:  13 13:53:54  -185.695831c -2.92  -2.22
iter:  14 13:56:27  -185.678412c -3.11  -2.36
iter:  15 13:59:02  -185.746153c -3.77  -2.48
iter:  16 14:01:41  -185.717261c -3.54  -2.48
iter:  17 14:04:32  -185.590043c -3.67  -2.50
iter:  18 14:07:14  -185.579225c -4.03  -2.76
iter:  19 14:09:53  -185.573548c -4.32  -2.84
iter:  20 14:12:29  -185.568674c -4.46  -2.94
iter:  21 14:15:10  -185.578789c -4.50  -3.07
iter:  22 14:17:50  -185.571989c -4.89  -3.07
iter:  23 14:20:32  -185.566449c -5.04  -3.15
iter:  24 14:23:29  -185.565027c -5.29  -3.35
iter:  25 14:26:07  -185.564539c -5.47  -3.45
iter:  26 14:28:52  -185.564063c -5.43  -3.53
iter:  27 14:31:39  -185.563703c -5.62  -3.65
iter:  28 14:34:53  -185.564886c -5.81  -3.69
iter:  29 14:38:05  -185.563111c -6.02  -3.55
iter:  30 14:40:53  -185.562609c -6.08  -3.84
iter:  31 14:43:39  -185.562471c -6.23  -3.92
iter:  32 14:46:26  -185.562386c -6.55  -4.07c
iter:  33 14:49:11  -185.562269c -6.76  -4.18c
iter:  34 14:52:00  -185.562366c -6.75  -4.29c
iter:  35 14:54:49  -185.562313c -6.90  -4.07c
iter:  36 14:57:37  -185.562224c -7.30  -4.39c
iter:  37 15:00:24  -185.562223c -7.43c -4.54c

Converged after 37 iterations.

Dipole moment: (-31.862766, -1.272896, -0.007891) |e|*Ang

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

Kinetic:       -308.426782
Potential:      +35.570354
External:        +0.000000
XC:             +93.521631
Entropy (-ST):   -3.519853
Local:           -4.467499
--------------------------
Free energy:   -187.322149
Extrapolated:  -185.562223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44692    1.41851
  0   478     -0.43569    1.37114
  0   479     -0.43099    1.35069
  0   480     -0.40659    1.23950

  1   477     -0.39031    1.16141
  1   478     -0.37123    1.06734
  1   479     -0.36830    1.05272
  1   480     -0.34628    0.94275


Fermi level: -0.35774

No gap

Forces in eV/Ang:
  0 Pd   -0.11717   -0.16094   -0.05628
  1 Au   -0.29328   -0.06008   -0.67209
  2 Au    0.07131   -0.16747   -0.48275
  3 Pd    0.35937   -0.04544   -0.10645
  4 Pd    0.21753    0.05950   -0.06741
  5 Pd    0.07716   -0.00019    0.09832
  6 Au    0.14313   -0.05876    0.44317
  7 Pd   -0.04734   -0.21446    0.37295
  8 Pd   -0.14112   -0.07156    0.07602
  9 Pd   -0.10854    0.12681   -0.07177
 10 Au   -0.00882   -0.00370   -0.00733
 11 Pd   -0.06413   -0.06839   -0.21957
 12 Pd   -0.09104   -0.05138    0.19506
 13 Pd    0.04318    0.03953    0.07840
 14 Au   -0.01197    0.01773    0.44908
 15 Pd   -0.16421   -0.07722    0.03352
 16 Au    0.10438    0.32125   -0.63904
 17 Pd    0.06923    0.08991    0.07601
 18 Pd    0.13398    0.01941    0.08094
 19 Pd   -0.08771   -0.11385    0.10204
 20 Pd   -0.16192   -0.04840    0.04834
 21 Pd   -0.08129   -0.03049   -0.10610
 22 Pd    0.04952   -0.15323    0.04147
 23 Pd    0.19010    0.23150    0.24409
 24 Pd   -0.16515    0.10209   -0.23645
 25 Pd    0.04490    0.06179   -0.18273
 26 Au   -0.13843    0.22076   -0.00673
 27 Pd   -0.06864    0.03920    0.08347
 28 Pd   -0.12898   -0.09255    0.02451
 29 Pd    0.00872    0.19682    0.04909
 30 Pd    0.08471    0.01382   -0.06656
 31 Pd    0.06477    0.03300    0.05121
 32 Pd    0.13253    0.10167   -0.02930
 33 Pd   -0.05492    0.00349    0.11028
 34 Pd   -0.03713   -0.05169   -0.01366
 35 Pd   -0.12788    0.09940   -0.03590
 36 Pd   -0.14736    0.13987    0.07564
 37 Au   -0.01868   -0.02949    0.01732
 38 Pd   -0.13790    0.09630   -0.16189
 39 Pd   -0.02048    0.11213   -0.08587
 40 Pd   -0.02426    0.04262   -0.10228
 41 Au   -0.04557   -0.27543   -0.19926
 42 Pd    0.15094    0.00563   -0.06981
 43 Pd    0.19623   -0.00666   -0.09215
 44 Pd    0.00357    0.00092   -0.07656
 45 Pd    0.18097   -0.01311   -0.05710
 46 Au    0.13640    0.05497    0.60466
 47 Pd   -0.06804    0.03283    0.09052
 48 Pd    0.00386   -0.00194    0.13995
 49 Pd   -0.01159   -0.13701   -0.02401
 50 Pd   -0.20149    0.07544    0.03688
 51 Pd    0.01389    0.08013   -0.02457
 52 Pd    0.07906   -0.12823    0.08348
 53 Pd   -0.07254    0.12222    0.22206
 54 Au    0.04370   -0.02444   -0.03751
 55 Pd   -0.01982   -0.10170   -0.23832
 56 Pd    0.25891    0.18394   -0.07536
 57 Pd    0.03031   -0.17347   -0.06392
 58 Pd    0.01087    0.01168   -0.10135
 59 Pd    0.00160   -0.22945   -0.25283
 60 Au    0.19910    0.00714    0.43427
 61 Pd   -0.06691   -0.13913   -0.05518
 62 Au   -0.16668   -0.00601    0.43675
 63 Pd   -0.01406   -0.00732   -0.07433

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690555   -0.016094    9.994372    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.091709    2.451364    9.932791    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.546932   -0.016747    9.951725    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.994502    2.452828    9.989355    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.399083    3.282446   12.310092    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966281    0.819105   12.326665    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.554114    3.270620   12.361150    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.116302    0.797678   12.354128    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525689    1.631092   14.641267    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947711    4.108301   14.626489    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.376447    1.637878   14.632932    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789680    4.088781   14.611708    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205755    4.909606   16.970004    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800412    2.461325   16.958337    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376132    4.916517   16.995405    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.942144    2.449650   16.953850    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.550238    4.946869    9.936096    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965488    7.381107   10.007601    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.390727    4.916685   10.008094    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787323    7.360731   10.010204    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198667    8.186400   12.321666    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787965    5.730819   12.306223    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382281    8.175917   12.320980    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.977575    5.757018   12.341242    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.360815    6.563201   14.610020    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.800583    9.016543   14.615392    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.201015    6.575069   14.632992    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626758    9.014284   14.642012    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364431   -0.009255   16.952949    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634495    7.391798   16.955407    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548272    0.001382   16.943842    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802571    7.375416   16.955619    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.390583    0.010167    9.997070    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.790602    2.457721   10.011028    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861030   -0.005169    9.998634    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270719    2.467312    9.996410    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.687535    3.290483   12.324397    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.281640    0.816175   12.318564    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201068    3.286126   12.300643    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794046    0.830337   12.308245    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212432    1.642510   14.623437    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.629066    4.068077   14.613739    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.717366    1.638811   14.626684    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140660    4.094954   14.624450    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540158    4.914836   16.942842    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.139133    2.456061   16.944788    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.715912    4.920241   17.010964    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276703    2.460655   16.959550    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215245    4.914550   10.013995    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632463    7.358415    9.997599    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682123    4.922288   10.003688    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.122425    7.380129    9.997543    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.547706    8.178417   12.325180    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113782    5.746090   12.339038    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.056757    8.188796   12.313082    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631641    5.723698   12.293000    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.078278    6.571386   14.626129    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.474183    8.993017   14.627273    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540887    6.554161   14.623530    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958725    8.987419   14.608383    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.722182    0.000714   16.993925    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951874    7.358203   16.944980    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.848075   -0.000601   16.994173    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119630    7.371384   16.943064    ( 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 15:04:23  -190.594444  -1.69
iter:   2 15:07:09  -198.571178  -1.81  -1.99
iter:   3 15:09:51  -187.966445  -2.16  -1.81
iter:   4 15:12:34  -186.447239  -2.88  -2.16
iter:   5 15:15:18  -186.033746  -3.27  -2.42
iter:   6 15:18:02  -185.881490  -3.65  -2.56
iter:   7 15:20:46  -185.838422c -3.57  -2.75
iter:   8 15:23:29  -185.821780c -3.91  -2.85
iter:   9 15:26:11  -185.812754c -4.18  -2.96
iter:  10 15:28:53  -185.805306c -4.78  -3.07
iter:  11 15:31:36  -185.803306c -4.98  -3.16
iter:  12 15:34:17  -185.803484c -4.98  -3.22
iter:  13 15:36:56  -185.800019c -4.96  -3.23
iter:  14 15:39:36  -185.799622c -5.43  -3.40
iter:  15 15:42:18  -185.801040c -5.47  -3.47
iter:  16 15:45:00  -185.799158c -5.69  -3.42
iter:  17 15:47:42  -185.798846c -5.70  -3.59
iter:  18 15:50:24  -185.798907c -5.96  -3.71
iter:  19 15:53:07  -185.798068c -6.04  -3.63
iter:  20 15:55:47  -185.798077c -6.19  -3.83
iter:  21 15:58:27  -185.797930c -6.08  -3.87
iter:  22 16:01:10  -185.798159c -6.06  -3.92
iter:  23 16:03:55  -185.797897c -6.50  -3.97
iter:  24 16:06:38  -185.797862c -6.88  -4.21c
iter:  25 16:09:20  -185.797902c -7.20  -4.22c
iter:  26 16:12:04  -185.797965c -7.29  -4.31c
iter:  27 16:14:47  -185.797988c -7.33  -4.37c
iter:  28 16:17:29  -185.798087c -7.40c -4.42c

Converged after 28 iterations.

Dipole moment: (-34.576903, -0.102084, -0.009113) |e|*Ang

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

Kinetic:       -327.082505
Potential:      +51.876881
External:        +0.000000
XC:             +95.641496
Entropy (-ST):   -3.521495
Local:           -4.473210
--------------------------
Free energy:   -187.558834
Extrapolated:  -185.798087

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45025    1.40578
  0   478     -0.44268    1.37368
  0   479     -0.43783    1.35267
  0   480     -0.41255    1.23745

  1   477     -0.39707    1.16322
  1   478     -0.37750    1.06672
  1   479     -0.37287    1.04366
  1   480     -0.35313    0.94503


Fermi level: -0.36414

No gap

Forces in eV/Ang:
  0 Pd   -0.02475   -0.06872    0.02581
  1 Au    0.02695    0.01204   -0.14871
  2 Au    0.00402   -0.00440   -0.17288
  3 Pd    0.01799    0.03430    0.03222
  4 Pd    0.01087    0.04636   -0.02307
  5 Pd   -0.03512   -0.04694   -0.05891
  6 Au   -0.02039    0.01901   -0.35752
  7 Pd    0.03369   -0.00446   -0.13612
  8 Pd    0.01679   -0.06252    0.10150
  9 Pd    0.11291    0.07094    0.13825
 10 Au   -0.02408    0.00221    0.06863
 11 Pd   -0.07880    0.08609    0.01348
 12 Pd    0.01477    0.00084   -0.00896
 13 Pd   -0.02737    0.02078    0.00710
 14 Au    0.00196   -0.01204    0.15116
 15 Pd   -0.03877   -0.01169   -0.01426
 16 Au    0.01765   -0.01023   -0.13843
 17 Pd    0.04047    0.04966    0.05297
 18 Pd    0.02441    0.01958    0.03735
 19 Pd   -0.03513   -0.05236    0.04591
 20 Pd    0.01064   -0.00155   -0.10508
 21 Pd    0.02007    0.00138   -0.00139
 22 Pd    0.03373   -0.01139   -0.05321
 23 Pd   -0.02734   -0.01963   -0.06998
 24 Pd    0.00408   -0.03240    0.07363
 25 Pd   -0.08389    0.02549    0.08249
 26 Au    0.04471   -0.11043    0.02846
 27 Pd    0.00688    0.02397   -0.01818
 28 Pd   -0.04199   -0.01670   -0.00048
 29 Pd    0.01590    0.02710    0.00564
 30 Pd    0.02501   -0.00635   -0.01759
 31 Pd   -0.00593    0.01870   -0.01556
 32 Pd    0.05493    0.01637   -0.01779
 33 Pd    0.01766    0.00366   -0.01084
 34 Pd   -0.00890   -0.02354    0.00772
 35 Pd   -0.10545    0.01894   -0.01053
 36 Pd    0.08212   -0.01859   -0.14017
 37 Au   -0.00801    0.00648   -0.05841
 38 Pd   -0.04220    0.01129   -0.10727
 39 Pd    0.01760   -0.00621   -0.01681
 40 Pd   -0.01680   -0.13192    0.02932
 41 Au    0.04150    0.14649    0.14187
 42 Pd    0.00165   -0.07454    0.10710
 43 Pd   -0.07616    0.07706    0.12894
 44 Pd    0.01816    0.00134   -0.05354
 45 Pd    0.04702    0.02773   -0.02942
 46 Au   -0.02763    0.00580    0.18546
 47 Pd    0.01422    0.00036    0.01067
 48 Pd   -0.03820   -0.00018    0.00851
 49 Pd   -0.01532   -0.02718   -0.01037
 50 Pd    0.00140    0.02283    0.01151
 51 Pd    0.00543    0.04858    0.00052
 52 Pd    0.01020   -0.02004   -0.03706
 53 Pd    0.09426   -0.06028   -0.07618
 54 Au   -0.06976    0.05493   -0.07848
 55 Pd   -0.06740    0.03184    0.02380
 56 Pd   -0.05104   -0.09718    0.08328
 57 Pd    0.06978    0.04454    0.01658
 58 Pd    0.00778   -0.01405    0.01112
 59 Pd    0.01181    0.01259    0.10571
 60 Au   -0.00678   -0.01627    0.14570
 61 Pd   -0.02146   -0.00796   -0.08182
 62 Au    0.00751   -0.01299    0.14582
 63 Pd    0.00319   -0.00450   -0.03151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.686091   -0.025793    9.996100    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.089669    2.451616    9.906495    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.548514   -0.019944    9.926050    ( 0.0000,  0.0000,  0.0000)
   3 Pd     8.002241    2.455607    9.990920    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.403765    3.288184   12.306616    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963938    0.814279   12.322224    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.554366    3.271609   12.331685    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.118987    0.793705   12.346257    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525101    1.623497   14.652941    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957532    4.117668   14.639515    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373829    1.638045   14.639862    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780533    4.096503   14.609493    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205779    4.908849   16.972282    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798309    2.464108   16.960352    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376137    4.915572   17.018297    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935469    2.447183   16.952935    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.553763    4.951084    9.911399    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970780    7.387683   10.014289    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.395431    4.919014   10.013258    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782276    7.353485   10.016593    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.197105    8.185447   12.311663    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788695    5.730461   12.304341    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386559    8.172235   12.316193    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.977883    5.758797   12.338054    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.358526    6.561546   14.613707    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.792700    9.020175   14.620871    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.203339    6.567342   14.635806    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626340    9.017389   14.641513    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358003   -0.012487   16.953301    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636271    7.397809   16.956792    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552230    0.000956   16.940943    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803024    7.377878   16.954860    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398398    0.013516    9.994762    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791515    2.458154   10.011722    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.859507   -0.008435    9.999203    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.257790    2.470887    9.994740    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693556    3.290866   12.311237    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.280511    0.816356   12.312848    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.194472    3.288865   12.286969    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795518    0.831537   12.305111    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210308    1.629656   14.624773    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632582    4.078611   14.625046    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720010    1.631245   14.636542    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.136053    4.102761   14.636186    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542082    4.914989   16.936087    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.146930    2.458696   16.940829    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.715310    4.921738   17.039930    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277048    2.461231   16.962130    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211384    4.914500   10.017163    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630699    7.353377    9.996140    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.678964    4.925870   10.005476    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123210    7.386433    9.997194    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550050    8.174256   12.322742    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122276    5.741901   12.334853    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.050306    8.194038   12.304405    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.624392    5.725302   12.291538    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.077279    6.564417   14.633450    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481848    8.994749   14.627929    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541864    6.552908   14.623011    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959965    8.984951   14.615098    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.724749   -0.000840   17.016013    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.948572    7.355105   16.935669    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.846114   -0.002034   17.016314    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119727    7.370802   16.938609    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:21:22  -186.901598  -2.43
iter:   2 16:24:10  -186.146964  -2.59  -2.31
iter:   3 16:26:54  -185.921778  -3.60  -2.66
iter:   4 16:29:39  -185.889063c -4.20  -2.80
iter:   5 16:32:26  -185.860499c -4.45  -2.93
iter:   6 16:35:10  -185.850913c -4.54  -3.12
iter:   7 16:37:55  -185.848715c -4.89  -3.30
iter:   8 16:40:39  -185.846558c -4.91  -3.39
iter:   9 16:43:23  -185.846657c -5.62  -3.53
iter:  10 16:46:09  -185.847783c -5.54  -3.59
iter:  11 16:48:51  -185.848589c -5.58  -3.54
iter:  12 16:51:36  -185.846588c -5.70  -3.53
iter:  13 16:54:20  -185.846669c -6.19  -3.84
iter:  14 16:57:03  -185.846627c -6.41  -3.91
iter:  15 16:59:47  -185.846739c -6.64  -3.98
iter:  16 17:02:29  -185.846602c -6.58  -4.05c
iter:  17 17:05:10  -185.847436c -6.32  -4.04c
iter:  18 17:07:57  -185.846444c -6.41  -3.82
iter:  19 17:10:37  -185.846427c -7.02  -4.27c
iter:  20 17:13:18  -185.846359c -7.28  -4.35c
iter:  21 17:16:00  -185.846374c -7.14  -4.41c
iter:  22 17:18:39  -185.846316c -7.49c -4.52c

Converged after 22 iterations.

Dipole moment: (-35.524071, 0.917233, -0.013190) |e|*Ang

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

Kinetic:       -330.672486
Potential:      +54.783874
External:        +0.000000
XC:             +96.301630
Entropy (-ST):   -3.521075
Local:           -4.498797
--------------------------
Free energy:   -187.606853
Extrapolated:  -185.846316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45476    1.40701
  0   478     -0.44870    1.38144
  0   479     -0.44086    1.34744
  0   480     -0.41628    1.23515

  1   477     -0.40049    1.15931
  1   478     -0.38091    1.06271
  1   479     -0.37673    1.04188
  1   480     -0.35788    0.94767


Fermi level: -0.36835

No gap

Forces in eV/Ang:
  0 Pd    0.01713    0.01012   -0.00639
  1 Au    0.01456   -0.01296   -0.10142
  2 Au    0.00149    0.02074   -0.10389
  3 Pd   -0.02380    0.01486   -0.01013
  4 Pd   -0.06711   -0.01017    0.04615
  5 Pd   -0.04780    0.01034   -0.05233
  6 Au   -0.01310    0.00597   -0.09405
  7 Pd    0.03872    0.04346   -0.14128
  8 Pd    0.02005    0.06533   -0.08222
  9 Pd    0.00987   -0.02342    0.00044
 10 Au   -0.00511    0.01784   -0.00859
 11 Pd   -0.00059    0.01713    0.05676
 12 Pd    0.00943    0.00928    0.00660
 13 Pd   -0.01706    0.00268   -0.00491
 14 Au    0.02092   -0.00254    0.11457
 15 Pd    0.01116    0.01097    0.03189
 16 Au    0.00329   -0.00836   -0.09806
 17 Pd   -0.00444    0.00007   -0.00499
 18 Pd   -0.02416    0.00811   -0.01384
 19 Pd    0.00738   -0.01338   -0.02265
 20 Pd    0.01236    0.02045   -0.04066
 21 Pd    0.01838    0.02392    0.06379
 22 Pd    0.00962    0.02504    0.03833
 23 Pd   -0.04612   -0.06938   -0.06458
 24 Pd    0.04723   -0.01735    0.07670
 25 Pd   -0.04366   -0.03825    0.04972
 26 Au    0.01433    0.00394    0.00966
 27 Pd    0.01227   -0.04739   -0.06119
 28 Pd    0.01114    0.00254    0.01541
 29 Pd    0.00260   -0.01765    0.00929
 30 Pd   -0.00691   -0.02344    0.04194
 31 Pd   -0.00776   -0.00349   -0.00625
 32 Pd    0.00559    0.01166   -0.04316
 33 Pd    0.00238   -0.01065   -0.06600
 34 Pd    0.00181   -0.00822   -0.02101
 35 Pd   -0.02669   -0.01172   -0.03978
 36 Pd    0.04943   -0.03884   -0.03612
 37 Au    0.02807    0.02106    0.01811
 38 Pd    0.04745   -0.00851    0.07172
 39 Pd   -0.01137   -0.01379    0.03305
 40 Pd    0.01828   -0.01645    0.04019
 41 Au    0.01674   -0.01646    0.03664
 42 Pd   -0.04627   -0.00833    0.04265
 43 Pd   -0.02200   -0.01040   -0.00184
 44 Pd    0.00480    0.00889    0.01349
 45 Pd   -0.01506    0.02564    0.02533
 46 Au   -0.03117    0.00058    0.13682
 47 Pd    0.01432   -0.01317    0.00498
 48 Pd   -0.01907    0.01752   -0.05857
 49 Pd   -0.01408    0.00244   -0.04163
 50 Pd    0.03790    0.01077   -0.00939
 51 Pd    0.00564    0.00865   -0.01234
 52 Pd   -0.01725    0.01099    0.00091
 53 Pd    0.03808   -0.03197   -0.07339
 54 Au   -0.00476   -0.02442    0.02898
 55 Pd    0.00285    0.01854    0.07423
 56 Pd   -0.04148   -0.03224    0.02561
 57 Pd    0.01774    0.01997    0.00673
 58 Pd   -0.01550   -0.00298   -0.01850
 59 Pd    0.01318    0.04794    0.09586
 60 Au   -0.03390   -0.00295    0.10932
 61 Pd   -0.00187    0.01585   -0.02416
 62 Au    0.01409    0.00338    0.08712
 63 Pd    0.00015    0.00087   -0.00371

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.685662   -0.029819    9.995610    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.088774    2.449536    9.876244    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.549908   -0.019652    9.897021    ( 0.0000,  0.0000,  0.0000)
   3 Pd     8.004857    2.458584    9.989502    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398094    3.289748   12.310959    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956837    0.813548   12.313707    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.553646    3.272473   12.308599    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125194    0.796459   12.325831    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526640    1.628613   14.647350    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962536    4.119484   14.644903    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.371898    1.640550   14.641723    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775935    4.101844   14.614826    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206471    4.909440   16.975529    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.795314    2.465986   16.961108    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378938    4.914919   17.047326    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.932912    2.447068   16.957143    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.556496    4.953993    9.882548    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.973001    7.391236   10.017102    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.395113    4.921302   10.014207    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.780445    7.347638   10.017018    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.197011    8.187508   12.301932    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790999    5.733386   12.311562    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.390127    8.172998   12.319614    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972963    5.751612   12.329398    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.362885    6.559112   14.624306    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783478    9.016950   14.628919    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.205410    6.565935   14.638345    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.627375    9.012517   14.633435    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.355793   -0.014208   16.955746    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637482    7.399397   16.959021    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553620   -0.002367   16.944971    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802597    7.378720   16.954008    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.403554    0.017305    9.987593    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791878    2.456906   10.003696    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.858825   -0.011374    9.996473    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.247480    2.471545    9.988276    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702046    3.286641   12.300907    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283744    0.819136   12.312906    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.197125    3.289569   12.289640    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794472    0.830935   12.307678    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211712    1.621945   14.630207    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.636146    4.079178   14.633784    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715845    1.626761   14.646337    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.132300    4.104768   14.640545    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543626    4.916287   16.934410    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.149564    2.463311   16.942162    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.711677    4.922858   17.075787    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.278712    2.459898   16.964581    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207062    4.916876   10.011465    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627895    7.350535    9.989597    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681403    4.929462   10.005232    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124431    7.390980    9.995172    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549258    8.173041   12.322345    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130814    5.736461   12.324391    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.047068    8.192850   12.304267    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621416    5.727880   12.299486    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.072880    6.558119   14.639729    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487916    8.997093   14.628714    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.540241    6.552019   14.619545    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962344    8.988891   14.629573    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.722580   -0.001891   17.043859    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946388    7.354959   16.927816    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.846048   -0.002248   17.041146    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119696    7.370612   16.935606    ( 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 17:22:30  -186.642473  -2.54
iter:   2 17:25:13  -187.298220  -2.61  -2.35
iter:   3 17:27:53  -186.825089  -2.90  -2.28
iter:   4 17:30:31  -185.896647  -3.75  -2.33
iter:   5 17:33:11  -185.886105  -4.54  -3.07
iter:   6 17:35:49  -185.881244c -4.53  -3.16
iter:   7 17:38:28  -185.877400c -4.96  -3.26
iter:   8 17:41:08  -185.875912c -5.02  -3.41
iter:   9 17:43:49  -185.875624c -5.65  -3.54
iter:  10 17:46:28  -185.877474c -5.58  -3.60
iter:  11 17:49:06  -185.876465c -5.64  -3.54
iter:  12 17:51:45  -185.875281c -5.91  -3.60
iter:  13 17:54:23  -185.874855c -6.19  -3.91
iter:  14 17:57:01  -185.874943c -6.62  -3.97
iter:  15 17:59:40  -185.874755c -6.74  -4.05c
iter:  16 18:02:21  -185.874726c -6.67  -4.08c
iter:  17 18:05:01  -185.874727c -6.69  -4.14c
iter:  18 18:07:41  -185.874620c -6.77  -4.08c
iter:  19 18:10:21  -185.874570c -7.24  -4.35c
iter:  20 18:13:02  -185.874652c -6.97  -4.46c
iter:  21 18:15:43  -185.874588c -7.58c -4.63c

Converged after 21 iterations.

Dipole moment: (-36.220036, 1.475093, -0.014873) |e|*Ang

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

Kinetic:       -336.511521
Potential:      +59.575391
External:        +0.000000
XC:             +97.334867
Entropy (-ST):   -3.515213
Local:           -4.515719
--------------------------
Free energy:   -187.632195
Extrapolated:  -185.874588

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46102    1.41421
  0   478     -0.45364    1.38317
  0   479     -0.44418    1.34208
  0   480     -0.42072    1.23470

  1   477     -0.40476    1.15803
  1   478     -0.38428    1.05689
  1   479     -0.37970    1.03406
  1   480     -0.36255    0.94835


Fermi level: -0.37289

No gap

Forces in eV/Ang:
  0 Pd    0.02592    0.03786   -0.02104
  1 Au   -0.00622    0.00556   -0.06276
  2 Au    0.01100    0.00593   -0.05053
  3 Pd   -0.02656   -0.00170   -0.05106
  4 Pd   -0.00808   -0.03204    0.02108
  5 Pd    0.00025    0.00572   -0.04257
  6 Au   -0.02907    0.01402    0.02467
  7 Pd    0.00487    0.02870   -0.04175
  8 Pd   -0.01719    0.03582   -0.09531
  9 Pd   -0.04678   -0.02337   -0.03268
 10 Au   -0.00496   -0.02217   -0.02405
 11 Pd    0.04486   -0.02885    0.06648
 12 Pd    0.00604    0.00382    0.01732
 13 Pd    0.00482   -0.01283   -0.00446
 14 Au    0.00110    0.00228    0.04325
 15 Pd    0.02755    0.01210    0.02000
 16 Au   -0.01368   -0.01250   -0.06236
 17 Pd   -0.02089   -0.02048   -0.01934
 18 Pd   -0.02187   -0.01208   -0.01071
 19 Pd    0.01939    0.02648   -0.03319
 20 Pd   -0.00072    0.03575   -0.00648
 21 Pd   -0.00948   -0.00361    0.03490
 22 Pd   -0.03397    0.01702    0.06638
 23 Pd   -0.00245   -0.02176   -0.00694
 24 Pd   -0.00688   -0.02841    0.01843
 25 Pd    0.02672    0.02848   -0.00544
 26 Au    0.00324    0.03784    0.00626
 27 Pd   -0.01060    0.00027   -0.02128
 28 Pd    0.02995    0.01370   -0.01306
 29 Pd   -0.00485   -0.02860    0.00842
 30 Pd   -0.02368    0.00172   -0.00369
 31 Pd   -0.00450   -0.01328    0.02739
 32 Pd   -0.03110   -0.01157   -0.01434
 33 Pd   -0.00668    0.00563   -0.00938
 34 Pd    0.01301    0.01320   -0.00164
 35 Pd    0.03100   -0.01158   -0.01949
 36 Pd    0.00075   -0.02238    0.01841
 37 Au    0.01810   -0.00587    0.03103
 38 Pd    0.02911   -0.00880    0.07284
 39 Pd   -0.01658    0.00502    0.01155
 40 Pd    0.00390    0.04317    0.04215
 41 Au    0.01312   -0.05667    0.00016
 42 Pd    0.01322    0.00102   -0.01602
 43 Pd    0.00153   -0.03437   -0.05207
 44 Pd   -0.00826    0.01102    0.02614
 45 Pd   -0.03515   -0.00282    0.02135
 46 Au   -0.00822   -0.00415    0.03963
 47 Pd   -0.00238   -0.00569    0.02525
 48 Pd    0.00842    0.00231   -0.01407
 49 Pd    0.00808    0.02266   -0.01883
 50 Pd    0.02051   -0.00678   -0.00913
 51 Pd   -0.00869   -0.01033   -0.01281
 52 Pd    0.00877    0.03711    0.02785
 53 Pd   -0.02718    0.00198   -0.02930
 54 Au    0.03260   -0.03814    0.00711
 55 Pd    0.04711   -0.02342    0.01714
 56 Pd    0.01439   -0.01612    0.00000
 57 Pd   -0.01928    0.00134    0.02492
 58 Pd   -0.00524   -0.00483   -0.04355
 59 Pd   -0.00449    0.03394    0.03395
 60 Au   -0.00649    0.01399    0.05612
 61 Pd    0.00725    0.00689    0.02833
 62 Au   -0.00810    0.01343    0.02863
 63 Pd   -0.00404    0.00038    0.00615

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687973   -0.027949    9.993341    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.087774    2.450042    9.856584    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.551896   -0.019381    9.879010    ( 0.0000,  0.0000,  0.0000)
   3 Pd     8.003317    2.459743    9.983199    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.396837    3.287297   12.313712    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.954774    0.812870   12.305213    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.549543    3.274826   12.298836    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.127793    0.800032   12.313802    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524788    1.632338   14.636875    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960200    4.119055   14.645261    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.370207    1.638188   14.640802    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778583    4.101273   14.624275    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207554    4.909938   16.978653    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794741    2.465342   16.961068    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379630    4.914810   17.063708    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934529    2.448101   16.960232    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.555984    4.953468    9.863569    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971988    7.390832   10.016761    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.393224    4.920747   10.014224    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.781435    7.348255   10.014301    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.196771    8.192377   12.296511    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790538    5.733426   12.317146    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387431    8.174647   12.327543    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.971464    5.747494   12.325587    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.362494    6.554338   14.630098    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783040    9.020905   14.631507    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.207085    6.568143   14.640398    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626201    9.012393   14.628867    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.357790   -0.013446   16.954557    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637536    7.397228   16.960817    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551705   -0.002906   16.944596    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801938    7.377748   16.957117    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.402325    0.017224    9.983818    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791417    2.457512   10.000955    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.860050   -0.010988    9.995921    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.246357    2.470937    9.984144    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705605    3.282790   12.297721    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.286438    0.818996   12.315401    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.199899    3.289115   12.296263    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792547    0.831595   12.308981    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211961    1.622613   14.637248    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.639539    4.075206   14.638811    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.717218    1.624026   14.648844    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130218    4.102765   14.637880    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543347    4.918003   16.935832    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.147243    2.464537   16.944236    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.709523    4.922830   17.094325    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.278928    2.459003   16.968852    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.206309    4.917614   10.009159    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627969    7.351849    9.985571    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.684045    4.930076   10.004410    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.123715    7.392028    9.993076    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.550734    8.176759   12.325096    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131275    5.734364   12.317104    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.048904    8.189105   12.302922    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625089    5.725925   12.303243    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.073200    6.552656   14.642994    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488537    8.998476   14.632390    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539495    6.550869   14.613271    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962534    8.993796   14.638946    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.721658   -0.000695   17.061507    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946160    7.355250   16.927643    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.844755   -0.000912   17.054660    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119215    7.370484   16.934787    ( 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 18:19:08  -186.118098  -2.96
iter:   2 18:21:32  -185.978783  -3.24  -2.62
iter:   3 18:24:03  -185.965538c -3.99  -2.90
iter:   4 18:26:30  -185.908119c -4.38  -2.84
iter:   5 18:28:55  -185.891310c -4.99  -3.06
iter:   6 18:31:20  -185.888059c -4.90  -3.37
iter:   7 18:33:43  -185.887411c -5.22  -3.53
iter:   8 18:36:05  -185.887006c -5.82  -3.65
iter:   9 18:38:35  -185.887208c -6.17  -3.70
iter:  10 18:41:00  -185.888560c -5.83  -3.75
iter:  11 18:43:23  -185.886910c -5.87  -3.59
iter:  12 18:45:44  -185.886612c -6.32  -3.91
iter:  13 18:48:05  -185.886642c -6.81  -4.06c
iter:  14 18:50:31  -185.886537c -6.95  -4.11c
iter:  15 18:53:20  -185.886655c -6.67  -4.20c
iter:  16 18:55:34  -185.886552c -6.79  -4.19c
iter:  17 18:57:56  -185.886485c -7.14  -4.18c
iter:  18 19:00:19  -185.886440c -7.48c -4.44c

Converged after 18 iterations.

Dipole moment: (-36.610563, 1.431473, -0.014966) |e|*Ang

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

Kinetic:       -341.642845
Potential:      +63.929579
External:        +0.000000
XC:             +98.106726
Entropy (-ST):   -3.511034
Local:           -4.524383
--------------------------
Free energy:   -187.641957
Extrapolated:  -185.886440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46474    1.41673
  0   478     -0.45653    1.38222
  0   479     -0.44669    1.33945
  0   480     -0.42377    1.23443

  1   477     -0.40803    1.15878
  1   478     -0.38689    1.05440
  1   479     -0.38203    1.03013
  1   480     -0.36552    0.94765


Fermi level: -0.37600

No gap

Forces in eV/Ang:
  0 Pd    0.01849    0.01954   -0.00929
  1 Au   -0.00929    0.00672   -0.02358
  2 Au   -0.00304    0.00390   -0.00990
  3 Pd   -0.01726   -0.00235   -0.04525
  4 Pd    0.00735   -0.01894    0.01044
  5 Pd    0.01098    0.00534   -0.03903
  6 Au    0.00172    0.01098    0.01985
  7 Pd   -0.00262    0.00533   -0.03207
  8 Pd   -0.00539    0.02252   -0.04300
  9 Pd   -0.03083   -0.02694   -0.02021
 10 Au   -0.01650   -0.00314   -0.02443
 11 Pd    0.01842   -0.02265    0.04072
 12 Pd   -0.00004    0.00232    0.02268
 13 Pd   -0.00206   -0.00805    0.01297
 14 Au   -0.01402   -0.00201   -0.00605
 15 Pd    0.00626    0.00403   -0.00505
 16 Au   -0.01023    0.00075   -0.02139
 17 Pd   -0.01145   -0.01626   -0.00360
 18 Pd   -0.00380   -0.00482    0.00184
 19 Pd    0.00492    0.02399   -0.00196
 20 Pd   -0.01183    0.00993   -0.00126
 21 Pd   -0.00164   -0.00211    0.00948
 22 Pd   -0.01459   -0.00664    0.03291
 23 Pd    0.00392    0.00127   -0.00485
 24 Pd   -0.01054   -0.01501    0.00657
 25 Pd    0.02124    0.01864   -0.00712
 26 Au   -0.00899    0.02951   -0.01725
 27 Pd   -0.00566    0.00461   -0.00629
 28 Pd    0.00343    0.00380   -0.00776
 29 Pd   -0.00049   -0.00453    0.00596
 30 Pd   -0.00955    0.01856   -0.02590
 31 Pd   -0.00686   -0.00082    0.02068
 32 Pd   -0.01639   -0.01044   -0.00543
 33 Pd    0.00170    0.01198    0.01906
 34 Pd    0.00812    0.01774    0.01046
 35 Pd    0.02914   -0.00197    0.00537
 36 Pd   -0.02725   -0.01431    0.00629
 37 Au   -0.00814    0.00198    0.01951
 38 Pd    0.01158   -0.00460    0.03284
 39 Pd    0.00303    0.00358   -0.00019
 40 Pd    0.00060    0.02340    0.02102
 41 Au    0.01191   -0.02720   -0.00622
 42 Pd    0.02107   -0.00616   -0.00469
 43 Pd    0.01188   -0.01796   -0.02005
 44 Pd   -0.01687    0.00213    0.00620
 45 Pd   -0.01054   -0.00588   -0.00126
 46 Au    0.01699   -0.00560   -0.01671
 47 Pd    0.00026   -0.00291    0.03331
 48 Pd    0.01169   -0.00252    0.02291
 49 Pd    0.00373    0.00645   -0.00353
 50 Pd   -0.00425   -0.01237   -0.01175
 51 Pd    0.00685   -0.01167   -0.01591
 52 Pd    0.00629    0.02408    0.02007
 53 Pd   -0.01399    0.01588   -0.01681
 54 Au    0.02708   -0.01449    0.02236
 55 Pd    0.01496   -0.02567   -0.00404
 56 Pd    0.02591   -0.00390   -0.00293
 57 Pd   -0.01776   -0.01451    0.01359
 58 Pd   -0.00245    0.00117   -0.02124
 59 Pd   -0.00536    0.01297    0.03630
 60 Au    0.00432    0.00445    0.00426
 61 Pd    0.00167    0.00553    0.02678
 62 Au   -0.00324   -0.00228   -0.00127
 63 Pd   -0.00002   -0.00511    0.00551

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691097   -0.025396    9.991648    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.086533    2.451183    9.845266    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.552026   -0.018654    9.869859    ( 0.0000,  0.0000,  0.0000)
   3 Pd     8.000490    2.460228    9.975213    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397215    3.284384   12.316045    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955049    0.812998   12.296154    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.548441    3.277311   12.294194    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128799    0.801983   12.303227    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523872    1.636378   14.628453    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.956512    4.115673   14.644060    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.367000    1.637313   14.637733    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780973    4.098979   14.633267    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208061    4.910484   16.982788    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.793817    2.464281   16.963041    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377934    4.914319   17.069910    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935433    2.448887   16.960371    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.554618    4.953332    9.852911    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970522    7.388966   10.016776    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.392316    4.920213   10.014863    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782018    7.351161   10.013729    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.195158    8.195212   12.293322    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790567    5.733342   12.320458    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385114    8.174115   12.334082    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.970977    5.745863   12.322550    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361256    6.550397   14.634038    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784663    9.024650   14.632511    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.206817    6.571784   14.638798    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625245    9.012938   14.626055    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358341   -0.012902   16.953246    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637700    7.396248   16.962311    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550086   -0.000577   16.940803    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800635    7.377594   16.960720    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.400357    0.015993    9.981464    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.791777    2.459388   10.002406    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861454   -0.008644    9.997238    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.248812    2.470652    9.983414    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.703878    3.279178   12.295821    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.286051    0.819510   12.318349    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202160    3.288412   12.302033    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792625    0.832123   12.309337    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.212057    1.624475   14.642806    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.642799    4.071786   14.641175    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720334    1.621436   14.650458    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.130370    4.100470   14.635804    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541051    4.918843   16.936540    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.145601    2.464538   16.944412    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.710917    4.922086   17.100151    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.279303    2.458246   16.975046    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207211    4.917576   10.011598    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628223    7.352781    9.983542    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.684374    4.928797   10.002537    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.124669    7.391264    9.990092    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552030    8.181064   12.328323    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130802    5.735192   12.311267    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.052473    8.186485   12.305161    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627406    5.722170   12.304467    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.076185    6.549274   14.644613    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487094    8.997358   14.635568    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538911    6.550557   14.608508    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962052    8.997456   14.648739    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.721738    0.000038   17.069432    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.946049    7.356144   16.930320    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.844123   -0.001047   17.060541    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119128    7.369647   16.934954    ( 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 19:03:45  -185.992298  -3.18
iter:   2 19:06:05  -186.009943  -3.53  -2.81
iter:   3 19:08:26  -186.041473c -3.86  -2.82
iter:   4 19:10:45  -185.895988c -4.45  -2.70
iter:   5 19:13:11  -185.894065c -5.13  -3.41
iter:   6 19:15:36  -185.892222c -5.20  -3.51
iter:   7 19:18:00  -185.891710c -5.42  -3.65
iter:   8 19:20:28  -185.891533c -5.99  -3.79
iter:   9 19:22:57  -185.891634c -6.13  -3.87
iter:  10 19:25:34  -185.892959c -5.97  -3.89
iter:  11 19:28:04  -185.891442c -6.17  -3.70
iter:  12 19:30:29  -185.891394c -6.76  -4.18c
iter:  13 19:32:52  -185.891415c -7.07  -4.26c
iter:  14 19:35:20  -185.891359c -7.14  -4.30c
iter:  15 19:37:46  -185.891319c -7.17  -4.40c
iter:  16 19:40:15  -185.891367c -7.22  -4.48c
iter:  17 19:42:42  -185.891283c -7.52c -4.38c

Converged after 17 iterations.

Dipole moment: (-36.876189, 1.179723, -0.015085) |e|*Ang

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

Kinetic:       -343.097187
Potential:      +65.090019
External:        +0.000000
XC:             +98.403059
Entropy (-ST):   -3.509035
Local:           -4.532657
--------------------------
Free energy:   -187.645801
Extrapolated:  -185.891283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46613    1.41830
  0   478     -0.45736    1.38150
  0   479     -0.44737    1.33800
  0   480     -0.42470    1.23406

  1   477     -0.40894    1.15833
  1   478     -0.38759    1.05287
  1   479     -0.38297    1.02983
  1   480     -0.36635    0.94682


Fermi level: -0.37700

No gap

Forces in eV/Ang:
  0 Pd   -0.00706   -0.00299    0.00422
  1 Au    0.00445    0.01217   -0.00877
  2 Au    0.00009    0.00107   -0.00735
  3 Pd   -0.00579    0.00391   -0.02652
  4 Pd    0.00710    0.00627   -0.00691
  5 Pd    0.01066    0.00025   -0.01972
  6 Au    0.00312    0.00434   -0.00697
  7 Pd   -0.01387   -0.00318    0.00791
  8 Pd   -0.00105   -0.00549   -0.02125
  9 Pd   -0.00427    0.00135   -0.01317
 10 Au    0.00496   -0.00781   -0.00544
 11 Pd    0.00511   -0.00535    0.01272
 12 Pd    0.00313    0.00852    0.00328
 13 Pd   -0.00515   -0.00859    0.01449
 14 Au   -0.01301    0.00051   -0.02355
 15 Pd   -0.00428   -0.00020   -0.01407
 16 Au   -0.00413   -0.00354   -0.00130
 17 Pd    0.00077    0.00339    0.01061
 18 Pd    0.00471   -0.00204    0.00890
 19 Pd   -0.00716    0.01004    0.01238
 20 Pd    0.00495   -0.00282    0.00337
 21 Pd   -0.00953   -0.00985    0.00061
 22 Pd   -0.01018   -0.00024    0.00962
 23 Pd    0.00739    0.01003    0.00978
 24 Pd   -0.01332    0.00086   -0.00057
 25 Pd    0.00485    0.00013   -0.01857
 26 Au   -0.00094   -0.00293    0.00796
 27 Pd    0.00027    0.00460   -0.00226
 28 Pd   -0.00665    0.00176   -0.00930
 29 Pd   -0.00688   -0.00008   -0.01024
 30 Pd    0.00122    0.01367   -0.02710
 31 Pd    0.00135   -0.00230    0.00445
 32 Pd   -0.00087   -0.01120    0.00596
 33 Pd   -0.00172    0.00763    0.02785
 34 Pd    0.00332    0.00816    0.01666
 35 Pd    0.01411   -0.00447    0.01024
 36 Pd   -0.00097   -0.00052    0.01303
 37 Au    0.00426   -0.01467    0.02162
 38 Pd   -0.01353   -0.00116    0.01298
 39 Pd    0.00380   -0.00554    0.00141
 40 Pd   -0.00794    0.00390    0.01525
 41 Au   -0.00462    0.00056    0.01467
 42 Pd    0.00523    0.00065   -0.01328
 43 Pd    0.00994   -0.00235   -0.02631
 44 Pd   -0.00319    0.00146   -0.00446
 45 Pd    0.00270   -0.00860   -0.00419
 46 Au    0.00138   -0.00474   -0.03252
 47 Pd   -0.00059    0.00284    0.02394
 48 Pd    0.00240    0.00159    0.03019
 49 Pd    0.00835    0.00263    0.01856
 50 Pd   -0.00935   -0.00324   -0.01324
 51 Pd    0.00505    0.00191   -0.00221
 52 Pd    0.01020    0.00634    0.00516
 53 Pd   -0.00506    0.00216   -0.00029
 54 Au   -0.00261   -0.00011   -0.00427
 55 Pd    0.00819    0.00386   -0.00515
 56 Pd    0.00152    0.00271   -0.00762
 57 Pd   -0.00766    0.00261    0.01038
 58 Pd    0.01513    0.00034    0.00210
 59 Pd   -0.00071   -0.00858    0.00510
 60 Au    0.00550    0.00057   -0.00519
 61 Pd   -0.00123   -0.00660    0.02318
 62 Au   -0.00389    0.00107   -0.00720
 63 Pd    0.00230   -0.00387    0.00931

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    52.128    52.128   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    254.455   254.455   1.1% |
Hamiltonian:                                29.441     0.161   0.0% |
 Atomic:                                     4.613     2.662   0.0% |
  XC Correction:                             1.951     1.951   0.0% |
 Calculate atomic Hamiltonians:             18.518    18.518   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.084     0.084   0.0% |
 XC 3D grid:                                 6.059     6.059   0.0% |
LCAO initialization:                       254.872     0.404   0.0% |
 LCAO eigensolver:                          11.276     0.005   0.0% |
  Calculate projections:                     0.160     0.160   0.0% |
  DenseAtomicCorrection:                     0.107     0.107   0.0% |
  Distribute overlap matrix:                 0.026     0.026   0.0% |
  Orbital Layouts:                           2.048     2.048   0.0% |
  Potential matrix:                          8.823     8.823   0.0% |
  Sum over cells:                            0.107     0.107   0.0% |
 LCAO to grid:                             239.669   239.669   1.0% |
 Set positions (LCAO WFS):                   3.523     1.720   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.356     1.356   0.0% |
  ST tci:                                    0.357     0.357   0.0% |
  mktci:                                     0.085     0.085   0.0% |
PWDescriptor:                                1.139     1.139   0.0% |
Redistribute:                                0.092     0.092   0.0% |
SCF-cycle:                               22541.306   324.630   1.4% ||
 Davidson:                               19922.516  3673.533  15.8% |-----|
  Apply H:                                1834.923  1800.630   7.8% |--|
   HMM T:                                   34.293    34.293   0.1% |
  Subspace diag:                          3242.412     0.053   0.0% |
   calc_h_matrix:                         2311.620   532.136   2.3% ||
    Apply H:                              1779.483  1742.972   7.5% |--|
     HMM T:                                 36.511    36.511   0.2% |
   diagonalize:                            107.224   107.224   0.5% |
   rotate_psi:                             823.515   823.515   3.5% ||
  calc. matrices:                         7289.213  3650.263  15.7% |-----|
   Apply H:                               3638.950  3571.027  15.4% |-----|
    HMM T:                                  67.923    67.923   0.3% |
  diagonalize:                            2466.046  2466.046  10.6% |---|
  rotate_psi:                             1416.389  1416.389   6.1% |-|
 Density:                                 1487.365     0.012   0.0% |
  Atomic density matrices:                   4.765     4.765   0.0% |
  Mix:                                     541.004   541.004   2.3% ||
  Multipole moments:                         0.243     0.243   0.0% |
  Pseudo density:                          941.341   941.332   4.1% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              740.123     3.577   0.0% |
  Atomic:                                  161.507   116.252   0.5% |
   XC Correction:                           45.255    45.255   0.2% |
  Calculate atomic Hamiltonians:           429.497   429.497   1.8% ||
  Communicate:                               0.518     0.518   0.0% |
  Poisson:                                   1.888     1.888   0.0% |
  XC 3D grid:                              143.136   143.136   0.6% |
 Orthonormalize:                            66.672     0.003   0.0% |
  calc_s_matrix:                            12.264    12.264   0.1% |
  inverse-cholesky:                          0.852     0.852   0.0% |
  projections:                              35.802    35.802   0.2% |
  rotate_psi_s:                             17.751    17.751   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      94.127    94.127   0.4% |
-------------------------------------------------------------------
Total:                                             23227.563 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 19:43:22 2023
