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

User:   lacmarco@node062.cluster
Date:   Mon Mar 27 13:33:21 2023
Arch:   x86_64
Pid:    85271
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: 254.38 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     Pd     Au     Pd               
                 Pd     Pd    AAu    PPd    Pd     Pd       
                                                            
            Au     Pd    PPd    PPd    Pd     Au            
       Pd     Pd    PPd    PPd    Pd     Au                 
                          Au     Pd     Pd     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Au    PPd    PPd    PAu    Pd               
           Pd    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     Pd     Au     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 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 Pd     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 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    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 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    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 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     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 Au    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 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 13:40:40  -238.644620
iter:   2 13:43:14  -221.691984  -1.32  -1.20
iter:   3 13:45:47  -214.165844  -1.31  -1.27
iter:   4 13:48:22  -234.990164  -0.76  -1.33
iter:   5 13:50:58  -199.520481  -1.12  -1.40
iter:   6 13:53:35  -189.802250  -1.91  -1.75
iter:   7 13:56:11  -187.517281  -2.29  -1.81
iter:   8 13:58:49  -187.693111  -2.14  -1.87
iter:   9 14:01:04  -185.218156  -2.30  -1.90
iter:  10 14:03:32  -184.873082  -2.76  -2.07
iter:  11 14:05:59  -184.798158c -3.09  -2.13
iter:  12 14:08:31  -184.849918c -3.11  -2.20
iter:  13 14:11:04  -184.730644c -3.20  -2.24
iter:  14 14:13:38  -184.653344c -3.42  -2.35
iter:  15 14:16:15  -184.480825c -3.52  -2.45
iter:  16 14:18:51  -184.392167c -3.59  -2.53
iter:  17 14:21:27  -184.358362c -3.71  -2.73
iter:  18 14:24:01  -184.353639c -4.17  -2.89
iter:  19 14:26:34  -184.348338c -4.33  -2.93
iter:  20 14:29:07  -184.336310c -4.58  -2.98
iter:  21 14:31:38  -184.332609c -5.00  -3.11
iter:  22 14:34:11  -184.329902c -4.88  -3.17
iter:  23 14:36:45  -184.328392c -4.94  -3.24
iter:  24 14:39:16  -184.328478c -5.27  -3.34
iter:  25 14:41:50  -184.327920c -5.59  -3.36
iter:  26 14:44:20  -184.327902c -5.71  -3.40
iter:  27 14:46:52  -184.327163c -5.77  -3.46
iter:  28 14:49:24  -184.326891c -6.04  -3.54
iter:  29 14:51:57  -184.326777c -5.94  -3.61
iter:  30 14:54:30  -184.327001c -6.05  -3.72
iter:  31 14:57:02  -184.327047c -6.28  -3.76
iter:  32 14:59:34  -184.326958c -6.31  -3.76
iter:  33 15:02:08  -184.326792c -6.32  -3.86
iter:  34 15:04:39  -184.326839c -6.69  -3.97
iter:  35 15:07:10  -184.326706c -6.71  -4.04c
iter:  36 15:09:42  -184.326663c -6.77  -4.12c
iter:  37 15:12:13  -184.326660c -7.04  -4.16c
iter:  38 15:14:42  -184.326561c -7.37  -4.15c
iter:  39 15:17:17  -184.326471c -7.36  -4.25c
iter:  40 15:19:51  -184.326442c -7.37  -4.32c
iter:  41 15:22:28  -184.326343c -7.56c -4.41c

Converged after 41 iterations.

Dipole moment: (-28.615354, 0.161772, -0.003007) |e|*Ang

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

Kinetic:       -305.062689
Potential:      +38.103163
External:        +0.000000
XC:             +88.611011
Entropy (-ST):   -3.452920
Local:           -4.251368
--------------------------
Free energy:   -186.052803
Extrapolated:  -184.326343

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43889    1.45286
  0   476     -0.41928    1.37157
  0   477     -0.40801    1.32201
  0   478     -0.37058    1.14570

  1   475     -0.35464    1.06696
  1   476     -0.34535    1.02056
  1   477     -0.34229    1.00531
  1   478     -0.31692    0.87901


Fermi level: -0.34123

No gap

Forces in eV/Ang:
  0 Pd   -0.11585   -0.01037    0.05688
  1 Pd    0.02380    0.04341   -0.05022
  2 Au   -0.19296    0.01077   -0.43792
  3 Pd   -0.15054    0.26021    0.00342
  4 Pd   -0.34753    0.22773    0.25077
  5 Pd   -0.19921    0.11533    0.42424
  6 Pd    0.25885   -0.13314    0.08219
  7 Pd    0.00354   -0.07225    0.17574
  8 Pd    0.01350    0.00228   -0.04497
  9 Pd   -0.10473   -0.07403   -0.19484
 10 Pd   -0.09981    0.00488    0.09472
 11 Pd   -0.17281   -0.00964   -0.09786
 12 Pd    0.02499    0.03669    0.11447
 13 Pd   -0.10217   -0.13777   -0.06687
 14 Au   -0.10817   -0.16455    0.44690
 15 Pd   -0.07961   -0.10652   -0.09850
 16 Pd    0.12212   -0.07695   -0.04325
 17 Pd    0.10954   -0.02519   -0.02341
 18 Pd   -0.09599    0.12345    0.08308
 19 Pd   -0.07374   -0.13485    0.10973
 20 Pd   -0.03271   -0.13359    0.23224
 21 Pd   -0.09309    0.18541    0.08059
 22 Pd    0.22398   -0.05069   -0.07698
 23 Pd    0.26332   -0.16804    0.04104
 24 Pd   -0.02520   -0.09390   -0.37346
 25 Pd    0.16600    0.13206   -0.22792
 26 Pd   -0.13233    0.13431   -0.22577
 27 Pd   -0.08916    0.14547   -0.07772
 28 Pd   -0.00921    0.04382   -0.10747
 29 Pd    0.03940    0.07263    0.04370
 30 Pd    0.05699    0.12034   -0.09797
 31 Au    0.13036    0.15749    0.47492
 32 Au   -0.03922   -0.23537   -0.67678
 33 Au   -0.01979    0.25227   -0.83780
 34 Pd    0.27026   -0.08432   -0.23211
 35 Pd    0.14824   -0.07839   -0.21415
 36 Au    0.23986   -0.28143   -0.22655
 37 Pd    0.29613   -0.10324   -0.08857
 38 Au   -0.08969    0.24293    0.02388
 39 Au   -0.09300   -0.08467    0.44431
 40 Pd   -0.21299   -0.10521    0.11898
 41 Au   -0.12332    0.11444    0.20777
 42 Pd    0.31034   -0.17860   -0.03094
 43 Pd    0.36758   -0.19092    0.23457
 44 Pd   -0.11160   -0.01837   -0.05265
 45 Pd    0.17319   -0.03045   -0.06117
 46 Pd    0.17138    0.06977    0.17217
 47 Au    0.00803   -0.11255    0.61132
 48 Pd    0.04341    0.21139   -0.07835
 49 Pd   -0.00375   -0.21555    0.02760
 50 Pd   -0.08255    0.07595   -0.17452
 51 Pd   -0.02893   -0.08156   -0.19482
 52 Au    0.16876   -0.06804   -0.19508
 53 Au    0.12041   -0.04863   -0.22270
 54 Pd   -0.33492   -0.03294    0.08437
 55 Pd   -0.26535    0.33628   -0.24596
 56 Au   -0.00436    0.27977    0.23792
 57 Pd   -0.16471    0.09962    0.27920
 58 Pd    0.13299   -0.18311    0.23057
 59 Au    0.09743    0.04603    0.17051
 60 Pd    0.08011    0.02987    0.07256
 61 Pd   -0.20217    0.03815    0.05779
 62 Pd   -0.14757   -0.09520    0.04694
 63 Pd    0.07380    0.00680    0.02477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690687   -0.001037   10.005688    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123416    2.461713    9.994978    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.520505    0.001077    9.956208    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.943511    2.483393   10.000342    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.342576    3.299269   12.341909    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938644    0.830657   12.359256    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.565686    3.263182   12.325052    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121390    0.811899   12.334407    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541151    1.638476   14.629168    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948092    4.088217   14.614181    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367348    1.638736   14.643137    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778813    4.094657   14.623879    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217357    4.918414   16.961944    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.785876    2.443595   16.943811    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366512    4.898289   16.995187    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950604    2.446720   16.940647    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.552013    4.907049    9.995675    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.969519    7.369597    9.997659    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367730    4.927089   10.008308    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.788720    7.358631   10.010973    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211587    8.177881   12.340057    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786785    5.752409   12.324891    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.399728    8.186171   12.309134    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984897    5.717064   12.320936    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374810    6.543603   14.596319    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812694    9.023570   14.610873    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.201625    6.566423   14.611088    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.624706    9.024911   14.625893    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.376408    0.004382   16.939751    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637562    7.379380   16.954868    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545500    0.012034   16.940701    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.809130    7.387865   16.997990    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.373407   -0.023537    9.932322    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.794115    2.482599    9.916220    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.891769   -0.008432    9.976789    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298331    2.449533    9.978585    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.726258    3.248353   12.294178    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.313121    0.808800   12.307975    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.205890    3.300789   12.319220    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.786793    0.810657   12.361263    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.193559    1.627727   14.645563    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.621291    4.107064   14.654442    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.733306    1.620388   14.630571    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.157794    4.076528   14.657122    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528641    4.912907   16.945233    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.138355    2.454327   16.944380    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.719409    4.921721   16.967714    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.284311    2.446117   17.011630    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219199    4.935883    9.992165    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633247    7.350561   10.002760    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.694017    4.922339    9.982548    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118144    7.363960    9.980518    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.556676    8.184436   12.297325    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.133077    5.729005   12.294562    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.018895    8.187946   12.325270    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.607087    5.767496   12.292237    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.051951    6.580969   14.657457    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.454681    9.020326   14.661585    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.553100    6.534681   14.656722    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.968308    9.014967   14.650716    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.710283    0.002987   16.957753    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938348    7.375931   16.956276    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.849986   -0.009520   16.955192    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128417    7.372796   16.952975    ( 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 15:27:01  -194.112683  -1.43
iter:   2 15:29:51  -206.027186  -1.52  -1.86
iter:   3 15:32:43  -189.046996  -1.91  -1.69
iter:   4 15:35:32  -186.367487  -2.56  -2.02
iter:   5 15:38:25  -185.024621  -2.96  -2.20
iter:   6 15:41:13  -184.806529  -3.27  -2.47
iter:   7 15:44:05  -184.721356c -3.36  -2.61
iter:   8 15:46:57  -184.700194c -3.63  -2.75
iter:   9 15:49:46  -184.684333c -3.97  -2.86
iter:  10 15:52:39  -184.682205c -4.61  -2.99
iter:  11 15:55:32  -184.677657c -4.69  -3.03
iter:  12 15:58:26  -184.675864c -4.83  -3.09
iter:  13 16:01:19  -184.670819c -4.76  -3.14
iter:  14 16:04:11  -184.669932c -5.16  -3.31
iter:  15 16:07:05  -184.669624c -5.43  -3.34
iter:  16 16:09:56  -184.669239c -5.55  -3.41
iter:  17 16:12:51  -184.669603c -5.59  -3.46
iter:  18 16:15:45  -184.668805c -5.64  -3.46
iter:  19 16:18:38  -184.667895c -5.78  -3.54
iter:  20 16:21:29  -184.667646c -5.99  -3.67
iter:  21 16:24:20  -184.667751c -6.00  -3.73
iter:  22 16:27:16  -184.667599c -6.17  -3.78
iter:  23 16:30:07  -184.667829c -6.06  -3.86
iter:  24 16:32:57  -184.667576c -6.49  -3.83
iter:  25 16:35:51  -184.667605c -6.88  -3.97
iter:  26 16:38:43  -184.667590c -6.65  -4.00c
iter:  27 16:41:30  -184.667761c -6.81  -4.08c
iter:  28 16:44:21  -184.667754c -6.90  -4.13c
iter:  29 16:47:10  -184.667797c -7.22  -4.21c
iter:  30 16:50:00  -184.667870c -7.28  -4.24c
iter:  31 16:52:42  -184.667856c -7.55c -4.24c

Converged after 31 iterations.

Dipole moment: (-24.108241, 1.754959, 0.001433) |e|*Ang

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

Kinetic:       -320.425546
Potential:      +50.774540
External:        +0.000000
XC:             +90.927287
Entropy (-ST):   -3.463153
Local:           -4.212560
--------------------------
Free energy:   -186.399432
Extrapolated:  -184.667856

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44076    1.43632
  0   476     -0.42220    1.35828
  0   477     -0.41237    1.31467
  0   478     -0.37600    1.14292

  1   475     -0.36080    1.06780
  1   476     -0.35240    1.02587
  1   477     -0.34702    0.99900
  1   478     -0.32443    0.88654


Fermi level: -0.34722

No gap

Forces in eV/Ang:
  0 Pd   -0.00557   -0.01906    0.01221
  1 Pd    0.05440    0.00702   -0.05446
  2 Au   -0.03392   -0.02345   -0.11561
  3 Pd   -0.00145    0.01503    0.04952
  4 Pd    0.05474   -0.05313   -0.06007
  5 Pd   -0.04868   -0.03893   -0.08728
  6 Pd    0.00206   -0.04191   -0.00216
  7 Pd    0.13593   -0.10524   -0.08294
  8 Pd    0.02741    0.00742    0.03775
  9 Pd    0.01606   -0.01864    0.10764
 10 Pd   -0.10806    0.06856    0.10436
 11 Pd   -0.13058    0.03572    0.08612
 12 Pd   -0.02979    0.03689    0.03988
 13 Pd   -0.04355   -0.04670   -0.03039
 14 Au   -0.05575    0.01518    0.14918
 15 Pd   -0.04848   -0.02820   -0.07400
 16 Pd    0.05818   -0.01554   -0.02332
 17 Pd    0.06110   -0.04517   -0.03438
 18 Pd   -0.00766    0.05188    0.04808
 19 Pd    0.00096   -0.04346    0.05626
 20 Pd   -0.02496    0.10403   -0.08214
 21 Pd   -0.02165    0.01635   -0.02913
 22 Pd    0.07022    0.00838   -0.02345
 23 Pd    0.00869    0.01218   -0.02104
 24 Pd    0.02672   -0.01728    0.09776
 25 Pd    0.04891   -0.04010    0.04300
 26 Pd   -0.10826    0.06069    0.06821
 27 Pd   -0.06692    0.07246    0.03957
 28 Pd   -0.05446    0.00617   -0.01172
 29 Pd   -0.00512    0.06763    0.02227
 30 Pd    0.03251    0.05161   -0.07893
 31 Au   -0.03042    0.02224    0.13682
 32 Au    0.01529    0.03447   -0.19346
 33 Au   -0.02672   -0.00479   -0.25429
 34 Pd    0.01148    0.04345   -0.07203
 35 Pd   -0.00404   -0.00773   -0.11262
 36 Au    0.00780    0.09457    0.05285
 37 Pd    0.00108   -0.01832    0.00189
 38 Au   -0.05342   -0.02835   -0.15645
 39 Au   -0.07868    0.05726   -0.24247
 40 Pd    0.07935    0.04805    0.12736
 41 Au    0.11818   -0.03586    0.06238
 42 Pd    0.00680    0.05936    0.10413
 43 Pd   -0.01427   -0.01955   -0.01675
 44 Pd    0.00773   -0.03163    0.04627
 45 Pd    0.05688   -0.03968    0.00760
 46 Pd    0.07024   -0.00050    0.09492
 47 Au    0.03461   -0.05021    0.25469
 48 Pd   -0.02101    0.05821   -0.07414
 49 Pd   -0.04222   -0.01398   -0.04341
 50 Pd   -0.04329    0.00598   -0.10120
 51 Pd   -0.00565   -0.02970   -0.11278
 52 Au    0.01680   -0.03583    0.02986
 53 Au   -0.02089   -0.05501    0.05007
 54 Pd   -0.05901    0.07069   -0.05139
 55 Pd    0.02234   -0.00738    0.00200
 56 Au    0.03945   -0.06007   -0.02503
 57 Pd    0.00668   -0.05905    0.08438
 58 Pd    0.02981   -0.02298   -0.01627
 59 Au    0.00995   -0.02784    0.01170
 60 Pd    0.06431    0.00515    0.05507
 61 Pd    0.00667   -0.02634    0.04122
 62 Pd   -0.05647   -0.03925    0.09733
 63 Pd    0.04019    0.01102    0.10432

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688442   -0.003306   10.007845    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129810    2.463105    9.988207    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.514021   -0.001384    9.937190    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.941240    2.488714   10.005906    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.343803    3.296542   12.338733    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.930429    0.827937   12.355479    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.569543    3.256648   12.325964    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.136583    0.799162   12.327631    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.544394    1.639335   14.632743    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.948413    4.085102   14.623441    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.353911    1.646443   14.656091    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.761843    4.098500   14.632101    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214388    4.923037   16.967991    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779593    2.436461   16.939488    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.358785    4.897674   17.018072    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944087    2.442086   16.931023    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.560206    4.904238    9.992471    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.977861    7.364211    9.993500    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.365531    4.934599   10.014829    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787793    7.351898   10.018778    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208348    8.187598   12.334161    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.783068    5.756830   12.322775    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.410691    8.186394   12.305442    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.989556    5.716065   12.319168    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377434    6.540361   14.601975    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.820470    9.020954   14.612468    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.187709    6.575067   14.615523    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.616002    9.035023   14.629211    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370212    0.005683   16.936939    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637544    7.387932   16.957961    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549920    0.019471   16.930534    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.807568    7.392550   17.019889    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.374561   -0.022995    9.901283    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.790860    2.485601    9.876146    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896836   -0.004773    9.965511    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.299959    2.447573    9.963036    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.730489    3.254944   12.296890    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.317392    0.805312   12.306944    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.198681    3.301035   12.302125    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.776724    0.815849   12.340479    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.199414    1.631605   14.661420    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632728    4.104673   14.664304    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.738414    1.624498   14.641739    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.161357    4.071674   14.658543    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527938    4.909125   16.949649    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.147120    2.449479   16.944370    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.729637    4.922643   16.980702    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.288279    2.438946   17.048573    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217467    4.945332    9.982808    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628492    7.345982    9.998311    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688037    4.924070    9.968827    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117109    7.359507    9.965223    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.560914    8.179490   12.297917    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.132438    5.722195   12.297019    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.007625    8.195359   12.320727    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.605856    5.771388   12.289012    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.056284    6.578198   14.658003    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453116    9.015144   14.674899    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.558285    6.529554   14.658142    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.970782    9.012510   14.654410    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718571    0.003979   16.964906    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.936258    7.373531   16.961679    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.841626   -0.015227   16.966693    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133929    7.374119   16.964945    ( 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 16:56:42  -186.978345  -2.15
iter:   2 16:59:32  -188.574974  -2.21  -2.17
iter:   3 17:02:23  -187.313647  -2.46  -2.06
iter:   4 17:05:11  -184.885576  -3.21  -2.13
iter:   5 17:08:01  -184.771790  -3.82  -2.73
iter:   6 17:10:50  -184.748270c -3.98  -2.93
iter:   7 17:13:42  -184.736935c -4.55  -3.02
iter:   8 17:16:33  -184.730799c -4.34  -3.15
iter:   9 17:19:24  -184.730347c -4.92  -3.29
iter:  10 17:22:14  -184.729699c -5.31  -3.35
iter:  11 17:25:03  -184.728159c -5.66  -3.39
iter:  12 17:27:53  -184.727363c -5.54  -3.49
iter:  13 17:30:43  -184.726810c -5.39  -3.65
iter:  14 17:33:35  -184.727021c -6.13  -3.81
iter:  15 17:36:23  -184.726882c -6.30  -3.88
iter:  16 17:39:13  -184.726711c -6.08  -3.86
iter:  17 17:42:02  -184.726543c -6.22  -3.92
iter:  18 17:44:47  -184.726422c -6.54  -4.10c
iter:  19 17:47:32  -184.726413c -7.01  -4.33c
iter:  20 17:50:18  -184.726437c -7.11  -4.41c
iter:  21 17:53:05  -184.726433c -7.41c -4.47c

Converged after 21 iterations.

Dipole moment: (-25.853336, 1.361913, 0.003430) |e|*Ang

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

Kinetic:       -326.351452
Potential:      +55.631648
External:        +0.000000
XC:             +92.077271
Entropy (-ST):   -3.463719
Local:           -4.352041
--------------------------
Free energy:   -186.458293
Extrapolated:  -184.726433

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44457    1.43011
  0   476     -0.42754    1.35825
  0   477     -0.41720    1.31238
  0   478     -0.38080    1.14025

  1   475     -0.36610    1.06755
  1   476     -0.35772    1.02575
  1   477     -0.35060    0.99014
  1   478     -0.33105    0.89284


Fermi level: -0.35257

No gap

Forces in eV/Ang:
  0 Pd    0.00666   -0.00636   -0.02394
  1 Pd    0.00222    0.01621   -0.02139
  2 Au    0.02888   -0.01940   -0.10755
  3 Pd    0.03713   -0.04506    0.01084
  4 Pd    0.08819   -0.07331   -0.07078
  5 Pd    0.05196   -0.03331   -0.15019
  6 Pd   -0.03128    0.00537    0.00639
  7 Pd   -0.00086    0.02778   -0.05106
  8 Pd   -0.04057    0.01476   -0.04537
  9 Pd    0.01021    0.04457    0.06077
 10 Pd    0.04149   -0.01887   -0.07904
 11 Pd    0.03867    0.00997    0.03844
 12 Pd   -0.00503    0.00051   -0.00034
 13 Pd   -0.00057    0.00868    0.02693
 14 Au   -0.01051    0.02238    0.11168
 15 Pd   -0.01206    0.02203    0.05904
 16 Pd   -0.00885    0.01552   -0.01260
 17 Pd   -0.00494    0.00280   -0.03624
 18 Pd    0.02671   -0.01560   -0.01436
 19 Pd    0.01592    0.00360   -0.03104
 20 Pd    0.03610    0.02978   -0.08318
 21 Pd    0.04018   -0.04715    0.02070
 22 Pd   -0.03698    0.01559    0.04352
 23 Pd   -0.04523    0.01757    0.03102
 24 Pd   -0.00618    0.01752    0.14211
 25 Pd   -0.05848   -0.02522    0.07553
 26 Pd    0.01077   -0.02263    0.07336
 27 Pd    0.02875   -0.03874   -0.01212
 28 Pd   -0.03103   -0.01581    0.05511
 29 Pd    0.00435    0.01583   -0.00112
 30 Pd   -0.00468   -0.00794    0.02030
 31 Au   -0.03345   -0.00180    0.08654
 32 Au   -0.00786    0.02671   -0.10752
 33 Au   -0.01155    0.00292   -0.15475
 34 Pd   -0.03134    0.00788   -0.01910
 35 Pd   -0.00009    0.01970   -0.03442
 36 Au   -0.06095   -0.01094   -0.00649
 37 Pd   -0.03751    0.04551    0.03714
 38 Au    0.00256   -0.04468   -0.04174
 39 Au   -0.00639    0.01735   -0.09764
 40 Pd    0.03625    0.04746   -0.01718
 41 Au   -0.03154   -0.03114    0.03242
 42 Pd   -0.03391    0.02070    0.04605
 43 Pd   -0.03412    0.02456   -0.01895
 44 Pd    0.00735   -0.01172    0.06014
 45 Pd   -0.00601   -0.00601    0.05595
 46 Pd    0.00864   -0.00813    0.05559
 47 Au    0.00798    0.00969    0.14749
 48 Pd   -0.02628   -0.01764   -0.07201
 49 Pd   -0.01485    0.04577   -0.05441
 50 Pd   -0.00084   -0.01953   -0.04394
 51 Pd    0.01977   -0.01270   -0.01499
 52 Au   -0.05976    0.01701   -0.00356
 53 Au   -0.01142    0.03271   -0.01830
 54 Pd    0.05292    0.04931   -0.06116
 55 Pd    0.01777   -0.05895    0.06993
 56 Au   -0.02226   -0.02849   -0.01291
 57 Pd    0.02628    0.02098   -0.07695
 58 Pd    0.00571   -0.00089   -0.02873
 59 Au    0.01375   -0.00028    0.01008
 60 Pd    0.01504   -0.01467    0.03597
 61 Pd    0.03644   -0.00891    0.03472
 62 Pd    0.00744   -0.01551    0.08326
 63 Pd    0.00079   -0.02012    0.08179

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.687686   -0.005153   10.005964    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132935    2.466062    9.982266    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.513926   -0.004891    9.912568    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.944246    2.486603   10.009687    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.353792    3.287158   12.329625    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.932579    0.823119   12.336772    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.568605    3.253813   12.327665    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.142898    0.796994   12.319139    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540545    1.641637   14.628065    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949267    4.089172   14.634135    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.353075    1.647257   14.651792    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.758723    4.101365   14.640011    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212626    4.925268   16.971168    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776270    2.433778   16.940788    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.353522    4.899372   17.044916    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.939298    2.442382   16.934093    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.563221    4.904629    9.989223    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.981376    7.362159    9.986879    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.367526    4.936454   10.016191    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789047    7.348739   10.018662    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211502    8.194799   12.322179    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.786199    5.753627   12.325057    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.411800    8.188226   12.309114    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.987160    5.716952   12.322711    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377586    6.540731   14.620718    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.817089    9.017333   14.621663    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.182472    6.576546   14.625645    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615561    9.035084   14.628573    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363496    0.004426   16.942316    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638335    7.394031   16.959375    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551508    0.022276   16.928322    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.803308    7.395214   17.043202    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.373792   -0.020661    9.870196    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.787864    2.488727    9.834142    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896466   -0.002696    9.956901    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.301502    2.448858    9.950732    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.725724    3.254645   12.295858    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.316033    0.809176   12.310838    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.195451    3.296732   12.289609    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.771099    0.819807   12.321576    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205364    1.638819   14.666561    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632712    4.100271   14.673911    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.737960    1.627885   14.652277    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.160561    4.071715   14.658045    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527947    4.905893   16.959051    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.151046    2.446472   16.951310    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.736082    4.922380   16.994442    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.291041    2.436528   17.086982    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213561    4.948252    9.969004    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.624527    7.348761    9.989495    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.684922    4.922696    9.956285    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119083    7.355495    9.955675    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.555890    8.179226   12.296558    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.131385    5.723307   12.294361    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.007818    8.204728   12.311324    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.606101    5.767306   12.295338    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.055181    6.574952   14.657943    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.454922    9.016281   14.672107    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.561996    6.526203   14.656342    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.974191    9.011707   14.658283    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.724497    0.002658   16.973041    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938947    7.371580   16.968827    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.838207   -0.020216   16.982685    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136789    7.372092   16.980811    ( 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 17:57:07  -185.968072  -2.39
iter:   2 17:59:53  -186.212025  -2.45  -2.25
iter:   3 18:02:40  -186.317989c -2.80  -2.29
iter:   4 18:05:28  -184.803213  -3.48  -2.23
iter:   5 18:08:06  -184.782793  -4.33  -2.95
iter:   6 18:10:47  -184.772521c -4.26  -3.07
iter:   7 18:13:24  -184.767782c -4.77  -3.19
iter:   8 18:16:03  -184.765801c -4.89  -3.33
iter:   9 18:18:42  -184.765282c -5.52  -3.44
iter:  10 18:21:21  -184.764846c -5.49  -3.51
iter:  11 18:23:47  -184.769174c -5.37  -3.64
iter:  12 18:26:32  -184.764933c -5.60  -3.43
iter:  13 18:29:14  -184.764052c -6.20  -3.75
iter:  14 18:31:50  -184.764078c -6.41  -3.91
iter:  15 18:34:28  -184.763868c -6.55  -4.01c
iter:  16 18:37:07  -184.763665c -6.56  -4.06c
iter:  17 18:40:03  -184.763749c -6.62  -4.14c
iter:  18 18:42:46  -184.763669c -6.93  -4.09c
iter:  19 18:45:30  -184.763585c -7.19  -4.19c
iter:  20 18:48:21  -184.763637c -6.81  -4.35c
iter:  21 18:50:59  -184.763627c -7.33  -4.51c
iter:  22 18:54:00  -184.763630c -7.61c -4.59c

Converged after 22 iterations.

Dipole moment: (-25.942962, 1.695486, 0.002788) |e|*Ang

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

Kinetic:       -334.634976
Potential:      +62.493702
External:        +0.000000
XC:             +93.456473
Entropy (-ST):   -3.456805
Local:           -4.350426
--------------------------
Free energy:   -186.492033
Extrapolated:  -184.763630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44927    1.43166
  0   476     -0.43249    1.36102
  0   477     -0.42103    1.31015
  0   478     -0.38573    1.14325

  1   475     -0.37026    1.06680
  1   476     -0.36077    1.01942
  1   477     -0.35328    0.98197
  1   478     -0.33508    0.89144


Fermi level: -0.35688

No gap

Forces in eV/Ang:
  0 Pd    0.00914    0.00708   -0.00787
  1 Pd   -0.00767    0.00238   -0.00012
  2 Au    0.01422    0.00930   -0.07767
  3 Pd    0.01920   -0.03431   -0.02740
  4 Pd    0.01452    0.00414   -0.01921
  5 Pd    0.03384   -0.00898   -0.08813
  6 Pd   -0.00110    0.03233    0.00032
  7 Pd   -0.04827    0.03986   -0.02100
  8 Pd   -0.00343   -0.01532   -0.04828
  9 Pd    0.03280    0.00954    0.01191
 10 Pd    0.03919   -0.03566   -0.08302
 11 Pd    0.04381   -0.01019    0.00968
 12 Pd    0.00283   -0.00991    0.01836
 13 Pd    0.01200    0.01754    0.02675
 14 Au    0.02381   -0.00278    0.06391
 15 Pd    0.01900    0.02155    0.04037
 16 Pd   -0.01709    0.00885    0.00874
 17 Pd   -0.02572    0.01961    0.00895
 18 Pd    0.01502   -0.02861   -0.00924
 19 Pd    0.00260    0.02338   -0.02604
 20 Pd    0.01884   -0.02948   -0.00901
 21 Pd    0.01953   -0.01519    0.04824
 22 Pd   -0.04803   -0.01199    0.04393
 23 Pd    0.00891   -0.00943    0.03254
 24 Pd    0.00338    0.00358    0.08366
 25 Pd   -0.02526   -0.00405    0.02246
 26 Pd    0.03313   -0.00978    0.03337
 27 Pd    0.02941   -0.02728   -0.05452
 28 Pd    0.01130   -0.00728    0.01603
 29 Pd   -0.00225   -0.02264   -0.00337
 30 Pd   -0.01790   -0.02254    0.02622
 31 Au    0.00730   -0.02038    0.05662
 32 Au    0.01252   -0.00306   -0.07145
 33 Au    0.02332   -0.00689   -0.08142
 34 Pd   -0.03209    0.00092    0.00111
 35 Pd   -0.00988    0.01079   -0.00831
 36 Au   -0.03406   -0.01636   -0.02096
 37 Pd   -0.03503    0.01668    0.01406
 38 Au    0.01484   -0.02017   -0.01724
 39 Au    0.05165   -0.00421   -0.04564
 40 Pd    0.00262   -0.00286   -0.01395
 41 Au   -0.04238   -0.02600    0.04006
 42 Pd   -0.03529    0.00275    0.02795
 43 Pd   -0.03499    0.03361    0.01154
 44 Pd   -0.00150    0.00965    0.03977
 45 Pd   -0.03253    0.01405    0.04532
 46 Pd   -0.02448   -0.01004    0.01439
 47 Au   -0.01201    0.01961    0.04504
 48 Pd    0.00485   -0.03394   -0.02714
 49 Pd    0.02332    0.01403   -0.02608
 50 Pd    0.00164   -0.00441    0.00735
 51 Pd    0.00194    0.01224    0.00436
 52 Au   -0.01873    0.05160   -0.02637
 53 Au   -0.03753    0.01696   -0.04194
 54 Pd    0.04776   -0.01647   -0.05891
 55 Pd    0.00206   -0.02147    0.00787
 56 Au    0.00235    0.00833    0.02120
 57 Pd    0.02785    0.03018   -0.03810
 58 Pd   -0.03799    0.03098    0.02586
 59 Au   -0.03923    0.02602    0.02930
 60 Pd   -0.02764    0.00035    0.03716
 61 Pd    0.00715    0.00563    0.03627
 62 Pd    0.02669    0.00588    0.01430
 63 Pd   -0.01095   -0.01999   -0.00351

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688172   -0.005307   10.004809    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134644    2.467792    9.978332    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.514114   -0.005265    9.886801    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947469    2.482240   10.008246    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359457    3.284124   12.322881    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.936024    0.819417   12.316076    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.569383    3.255992   12.328547    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.141877    0.798710   12.311197    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539787    1.640210   14.620086    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954750    4.090978   14.642081    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.354883    1.644239   14.641350    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.759454    4.101817   14.646453    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211631    4.925816   16.976904    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.775189    2.433499   16.944071    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.353251    4.899229   17.070386    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.938795    2.444428   16.938457    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.563989    4.905269    9.988601    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.980985    7.362965    9.984954    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.369816    4.934845   10.017160    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789546    7.349352   10.016924    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214459    8.195310   12.315313    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.789094    5.751632   12.332732    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.407982    8.186966   12.316023    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.989299    5.715395   12.328407    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378949    6.540402   14.641305    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814463    9.014816   14.628475    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.181798    6.578121   14.635317    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.617388    9.033915   14.620787    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.361299    0.003296   16.945631    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.638236    7.394983   16.960235    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550544    0.021894   16.928650    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.802692    7.394307   17.066135    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.375854   -0.020322    9.839684    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.789602    2.489605    9.795877    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.892924   -0.000824    9.950911    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300969    2.450339    9.940824    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.720237    3.253886   12.292992    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.311486    0.811919   12.313925    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.194570    3.292368   12.277839    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.774387    0.821924   12.302365    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.209336    1.641760   14.670799    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.629465    4.094126   14.686246    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.733913    1.630560   14.663320    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.156005    4.075482   14.660202    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527468    4.905252   16.969552    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.149863    2.446266   16.960574    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.737390    4.921021   17.004968    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.291219    2.436654   17.117395    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212594    4.946751    9.957580    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625515    7.350385    9.981311    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.682376    4.922119    9.949325    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119683    7.354794    9.948701    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.552709    8.185734   12.292110    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.125006    5.724247   12.287616    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.011875    8.207296   12.297789    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.606048    5.763937   12.297502    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.056512    6.574495   14.661492    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459337    9.019842   14.669355    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.558794    6.528418   14.660341    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.969872    9.014816   14.665263    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.724533    0.002610   16.983600    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.940218    7.371142   16.978405    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.838763   -0.022602   16.993414    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.137648    7.368721   16.988837    ( 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 18:58:06  -185.913570  -2.47
iter:   2 19:00:43  -185.320987  -2.49  -2.25
iter:   3 19:03:41  -184.826076  -3.43  -2.52
iter:   4 19:06:20  -184.887301  -4.08  -2.88
iter:   5 19:09:47  -184.796347c -4.43  -2.74
iter:   6 19:12:28  -184.784938c -4.33  -3.10
iter:   7 19:15:20  -184.783796c -4.89  -3.33
iter:   8 19:18:23  -184.782801c -5.33  -3.42
iter:   9 19:21:43  -184.782509c -5.71  -3.48
iter:  10 19:24:20  -184.782875c -5.42  -3.56
iter:  11 19:26:59  -184.784672c -5.53  -3.66
iter:  12 19:29:37  -184.782133c -5.95  -3.53
iter:  13 19:32:45  -184.782048c -6.46  -3.88
iter:  14 19:35:18  -184.781741c -6.50  -3.95
iter:  15 19:38:37  -184.781660c -6.43  -4.03c
iter:  16 19:41:41  -184.781480c -6.68  -4.13c
iter:  17 19:44:22  -184.781481c -6.94  -4.20c
iter:  18 19:47:01  -184.781451c -7.11  -4.17c
iter:  19 19:49:41  -184.781414c -7.23  -4.26c
iter:  20 19:52:24  -184.781369c -7.02  -4.39c
iter:  21 19:55:03  -184.781403c -7.31  -4.54c
iter:  22 19:57:49  -184.781394c -7.93c -4.62c

Converged after 22 iterations.

Dipole moment: (-26.080862, 1.960879, 0.002792) |e|*Ang

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

Kinetic:       -341.941254
Potential:      +68.562478
External:        +0.000000
XC:             +94.697804
Entropy (-ST):   -3.450449
Local:           -4.375197
--------------------------
Free energy:   -186.506618
Extrapolated:  -184.781394

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45408    1.43466
  0   476     -0.43725    1.36398
  0   477     -0.42419    1.30602
  0   478     -0.39131    1.15061

  1   475     -0.37445    1.06738
  1   476     -0.36434    1.01691
  1   477     -0.35605    0.97546
  1   478     -0.33872    0.88929


Fermi level: -0.36096

No gap

Forces in eV/Ang:
  0 Pd   -0.00144    0.00962    0.01210
  1 Pd   -0.01252   -0.00027    0.01172
  2 Au    0.00621    0.00706   -0.02093
  3 Pd    0.00972   -0.00949   -0.04618
  4 Pd   -0.00467    0.02208    0.00221
  5 Pd    0.01355   -0.00343   -0.04611
  6 Pd    0.00250    0.03410    0.00339
  7 Pd   -0.04323    0.01246    0.00558
  8 Pd    0.00617   -0.00875   -0.01799
  9 Pd    0.00965   -0.00338    0.00310
 10 Pd    0.03510   -0.03375   -0.05513
 11 Pd    0.03665   -0.02430   -0.00473
 12 Pd    0.00303   -0.01567    0.03641
 13 Pd    0.01358    0.00793    0.00798
 14 Au    0.02888   -0.01396    0.01536
 15 Pd    0.02502   -0.00005   -0.00467
 16 Pd   -0.00968    0.00129    0.01819
 17 Pd   -0.02028    0.01396    0.03462
 18 Pd    0.01005   -0.01922    0.00352
 19 Pd   -0.00545    0.01954    0.00632
 20 Pd   -0.01028   -0.02889    0.01002
 21 Pd    0.00909    0.00749    0.03551
 22 Pd   -0.02868   -0.01664    0.03932
 23 Pd   -0.00172    0.01386    0.04119
 24 Pd   -0.00554    0.00718    0.04029
 25 Pd   -0.01737    0.00893   -0.00621
 26 Pd    0.04227   -0.00782    0.00680
 27 Pd    0.03107   -0.01387   -0.05383
 28 Pd    0.02715   -0.00043   -0.02908
 29 Pd   -0.00276   -0.02638   -0.00142
 30 Pd   -0.01120   -0.01809    0.00378
 31 Au    0.01944   -0.01164    0.01945
 32 Au    0.00769   -0.01138   -0.03309
 33 Au    0.02036   -0.00531   -0.01565
 34 Pd   -0.00502    0.00023   -0.01638
 35 Pd   -0.00237   -0.00623    0.00283
 36 Au   -0.00603   -0.01761    0.00453
 37 Pd    0.00343   -0.00062   -0.00148
 38 Au    0.00495    0.01634    0.01811
 39 Au    0.01833    0.00262   -0.00121
 40 Pd   -0.03562   -0.01348   -0.01156
 41 Au   -0.03216    0.00611   -0.00152
 42 Pd   -0.00890   -0.01005    0.00485
 43 Pd   -0.00054    0.01053    0.01860
 44 Pd    0.00122    0.01112    0.00917
 45 Pd   -0.02136    0.01625    0.00943
 46 Pd   -0.03675   -0.00555   -0.00198
 47 Au   -0.02664    0.01381   -0.01785
 48 Pd    0.01078   -0.01681    0.01320
 49 Pd    0.02002   -0.00452   -0.00717
 50 Pd    0.00498   -0.00156    0.01768
 51 Pd    0.00084    0.01725   -0.00131
 52 Au    0.00987   -0.01388   -0.00249
 53 Au    0.00664    0.02268   -0.00504
 54 Pd    0.03096   -0.03008   -0.02938
 55 Pd   -0.01948   -0.00304   -0.00308
 56 Au   -0.01205    0.02098   -0.00293
 57 Pd   -0.00636    0.02960   -0.02274
 58 Pd   -0.02270    0.02510    0.01249
 59 Au   -0.01442    0.00345    0.02045
 60 Pd   -0.03530   -0.00000    0.02446
 61 Pd   -0.00543    0.00732    0.03204
 62 Pd    0.01433    0.02279   -0.01171
 63 Pd   -0.01670    0.00121   -0.03091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.688069   -0.004360   10.006109    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134049    2.468357    9.978176    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.514797   -0.004869    9.876126    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949743    2.479857   10.002538    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.361481    3.285109   12.320380    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938393    0.817404   12.303177    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.569646    3.260490   12.329216    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137618    0.799659   12.308769    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540430    1.638967   14.616069    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957485    4.091070   14.646047    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.358927    1.639815   14.632433    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.763166    4.099229   14.648605    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211406    4.924325   16.983445    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.776204    2.433978   16.945683    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.356225    4.897727   17.080713    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.941287    2.444697   16.938364    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.563523    4.905515    9.990474    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.978939    7.364447    9.988378    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.371767    4.932471   10.018308    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.789078    7.351554   10.017821    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213735    8.193141   12.313439    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790992    5.751997   12.338895    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.403930    8.184732   12.322786    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.989258    5.717189   12.335085    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378785    6.541214   14.653473    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.811711    9.014747   14.630291    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.185988    6.577988   14.639760    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621304    9.032400   14.612382    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363473    0.002938   16.942823    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.637825    7.392678   16.960499    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549221    0.019997   16.928414    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.804470    7.392840   17.076090    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377433   -0.021105    9.825408    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.792234    2.489068    9.781076    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.891383    0.000211    9.946393    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300497    2.449904    9.937371    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.717843    3.252459   12.293565    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.310667    0.812587   12.314732    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.194392    3.292865   12.275411    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.776481    0.823581   12.294254    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206765    1.641610   14.671614    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.625703    4.092907   14.689752    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.731671    1.630712   14.668017    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.154500    4.077645   14.662763    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527681    4.906091   16.974109    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.147444    2.447826   16.964384    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.733764    4.919923   17.008628    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.288232    2.437964   17.126016    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213325    4.944783    9.955331    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627722    7.350349    9.977600    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681941    4.921697    9.948529    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120022    7.356444    9.945496    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.553031    8.184995   12.291158    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.124164    5.727047   12.285956    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.016551    8.205169   12.289838    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.603880    5.762226   12.298178    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.055500    6.576192   14.661453    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459746    9.023974   14.666150    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555530    6.531912   14.662409    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.967284    9.015594   14.669703    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720804    0.002537   16.990095    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.940162    7.371614   16.985510    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.840136   -0.020725   16.996095    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136132    7.368121   16.988472    ( 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 20:01:43  -185.037748  -3.03
iter:   2 20:04:22  -185.006837  -3.13  -2.61
iter:   3 20:07:07  -185.010005c -3.69  -2.73
iter:   4 20:09:55  -184.795792c -4.21  -2.62
iter:   5 20:12:48  -184.791046c -5.06  -3.24
iter:   6 20:15:41  -184.789217c -5.11  -3.42
iter:   7 20:18:49  -184.788498c -5.36  -3.56
iter:   8 20:22:40  -184.787999c -5.72  -3.69
iter:   9 20:25:58  -184.788142c -6.20  -3.78
iter:  10 20:28:51  -184.789370c -5.95  -3.80
iter:  11 20:31:40  -184.787823c -6.00  -3.65
iter:  12 20:34:34  -184.787700c -6.40  -3.97
iter:  13 20:38:01  -184.787756c -6.76  -4.12c
iter:  14 20:41:20  -184.787666c -7.01  -4.16c
iter:  15 20:44:45  -184.787735c -6.79  -4.23c
iter:  16 20:47:31  -184.787718c -6.85  -4.22c
iter:  17 20:50:19  -184.787572c -7.18  -4.23c
iter:  18 20:53:14  -184.787535c -7.36  -4.47c
iter:  19 20:57:04  -184.787540c -7.71c -4.61c

Converged after 19 iterations.

Dipole moment: (-25.702970, 1.969880, 0.003314) |e|*Ang

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

Kinetic:       -344.937228
Potential:      +71.063199
External:        +0.000000
XC:             +95.185122
Entropy (-ST):   -3.446872
Local:           -4.375197
--------------------------
Free energy:   -186.510976
Extrapolated:  -184.787540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45684    1.43672
  0   476     -0.43999    1.36610
  0   477     -0.42624    1.30517
  0   478     -0.39445    1.15496

  1   475     -0.37686    1.06816
  1   476     -0.36663    1.01712
  1   477     -0.35753    0.97167
  1   478     -0.34053    0.88712


Fermi level: -0.36320

No gap

Forces in eV/Ang:
  0 Pd   -0.00003   -0.00138    0.01432
  1 Pd   -0.00562   -0.00063    0.01719
  2 Au   -0.00348    0.00065    0.01445
  3 Pd    0.00135    0.01110   -0.02975
  4 Pd   -0.02389    0.02249    0.00571
  5 Pd   -0.01507    0.00447   -0.01534
  6 Pd    0.00994    0.00564    0.00333
  7 Pd    0.00087   -0.00568    0.01905
  8 Pd    0.01342   -0.00667   -0.00577
  9 Pd    0.00181   -0.00793   -0.00136
 10 Pd   -0.00618   -0.00321   -0.02526
 11 Pd   -0.00055   -0.00544   -0.00332
 12 Pd    0.00150   -0.01260    0.03080
 13 Pd   -0.00110   -0.00266    0.00154
 14 Au    0.01088   -0.01134   -0.01250
 15 Pd    0.01305   -0.01822   -0.03013
 16 Pd    0.00396   -0.00130    0.01703
 17 Pd    0.00065   -0.00290    0.02743
 18 Pd    0.00108    0.00151    0.01787
 19 Pd   -0.01173    0.00711    0.02291
 20 Pd   -0.01352   -0.00178    0.01108
 21 Pd   -0.01628    0.01628    0.01935
 22 Pd   -0.00109   -0.00945    0.02177
 23 Pd    0.01279   -0.00013    0.02871
 24 Pd    0.00503   -0.00634    0.01714
 25 Pd    0.00775    0.00720   -0.00493
 26 Pd    0.00688    0.00645   -0.00070
 27 Pd   -0.00436    0.00884   -0.03273
 28 Pd    0.00867    0.00174   -0.03584
 29 Pd    0.00057   -0.00370    0.00092
 30 Pd    0.00214   -0.00547   -0.02158
 31 Au    0.01262    0.00417   -0.00733
 32 Au    0.00161   -0.00648   -0.00800
 33 Au    0.00889    0.00066    0.01562
 34 Pd    0.01131   -0.00642   -0.01107
 35 Pd    0.00471   -0.00659    0.01020
 36 Au    0.01597    0.00448    0.01828
 37 Pd    0.00011   -0.01513    0.00244
 38 Au   -0.00214    0.00896    0.01474
 39 Au    0.00677   -0.00809   -0.00731
 40 Pd   -0.01828   -0.01437   -0.02062
 41 Au    0.00109    0.00716   -0.01008
 42 Pd    0.00343   -0.00686   -0.00389
 43 Pd    0.00986   -0.00206    0.01102
 44 Pd    0.00405    0.00582   -0.01046
 45 Pd   -0.00429    0.00398   -0.01342
 46 Pd   -0.02089   -0.00085   -0.01495
 47 Au   -0.01207    0.00435   -0.03608
 48 Pd    0.00268    0.00170    0.02501
 49 Pd    0.00251   -0.00951    0.00462
 50 Pd    0.01060   -0.00284    0.02249
 51 Pd    0.00575    0.00689   -0.00881
 52 Au    0.00956    0.00968    0.00876
 53 Au   -0.00052   -0.01003    0.01310
 54 Pd    0.00434   -0.01085   -0.01566
 55 Pd   -0.00396    0.01090   -0.01017
 56 Au   -0.00058    0.00515   -0.01283
 57 Pd   -0.00833    0.00329   -0.02233
 58 Pd   -0.00654    0.00520    0.01824
 59 Au   -0.00304    0.00038    0.00942
 60 Pd   -0.01485    0.00360    0.00851
 61 Pd   -0.00870   -0.00251    0.01961
 62 Pd   -0.00112    0.01697   -0.01215
 63 Pd   -0.01423    0.01157   -0.03354

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    69.224    69.224   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    296.414   296.414   1.1% |
Hamiltonian:                                36.208     0.144   0.0% |
 Atomic:                                     8.036     6.164   0.0% |
  XC Correction:                             1.872     1.872   0.0% |
 Calculate atomic Hamiltonians:             21.299    21.299   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 6.633     6.633   0.0% |
LCAO initialization:                       271.133     0.388   0.0% |
 LCAO eigensolver:                          10.790     0.006   0.0% |
  Calculate projections:                     0.187     0.187   0.0% |
  DenseAtomicCorrection:                     0.150     0.150   0.0% |
  Distribute overlap matrix:                 0.312     0.312   0.0% |
  Orbital Layouts:                           2.635     2.635   0.0% |
  Potential matrix:                          7.330     7.330   0.0% |
  Sum over cells:                            0.169     0.169   0.0% |
 LCAO to grid:                             257.701   257.701   1.0% |
 Set positions (LCAO WFS):                   2.255     0.543   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.286     1.286   0.0% |
  ST tci:                                    0.344     0.344   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                0.863     0.863   0.0% |
Redistribute:                                0.061     0.061   0.0% |
SCF-cycle:                               25914.939  1686.946   6.3% |--|
 Davidson:                               21619.407  4394.883  16.5% |------|
  Apply H:                                1873.282  1839.087   6.9% |--|
   HMM T:                                   34.195    34.195   0.1% |
  Subspace diag:                          3337.545     0.048   0.0% |
   calc_h_matrix:                         2333.157   598.163   2.2% ||
    Apply H:                              1734.993  1698.548   6.4% |--|
     HMM T:                                 36.445    36.445   0.1% |
   diagonalize:                            124.055   124.055   0.5% |
   rotate_psi:                             880.285   880.285   3.3% ||
  calc. matrices:                         7445.351  3925.500  14.7% |-----|
   Apply H:                               3519.851  3452.335  12.9% |----|
    HMM T:                                  67.516    67.516   0.3% |
  diagonalize:                            2790.167  2790.167  10.5% |---|
  rotate_psi:                             1778.178  1778.178   6.7% |--|
 Density:                                 1682.711     0.011   0.0% |
  Atomic density matrices:                   5.248     5.248   0.0% |
  Mix:                                     674.187   674.187   2.5% ||
  Multipole moments:                         0.214     0.214   0.0% |
  Pseudo density:                         1003.050  1003.040   3.8% |-|
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              858.271     3.768   0.0% |
  Atomic:                                  141.489    93.315   0.3% |
   XC Correction:                           48.174    48.174   0.2% |
  Calculate atomic Hamiltonians:           541.791   541.791   2.0% ||
  Communicate:                               0.244     0.244   0.0% |
  Poisson:                                   2.067     2.067   0.0% |
  XC 3D grid:                              168.911   168.911   0.6% |
 Orthonormalize:                            67.605     0.003   0.0% |
  calc_s_matrix:                            10.267    10.267   0.0% |
  inverse-cholesky:                          2.893     2.893   0.0% |
  projections:                              38.065    38.065   0.1% |
  rotate_psi_s:                             16.376    16.376   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      92.276    92.276   0.3% |
-------------------------------------------------------------------
Total:                                             26681.119 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:58:02 2023
