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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 04:34:15 2023
Arch:   x86_64
Pid:    98066
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: -8766591.846592

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): 33971, 34027
  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: 42*35*140 grid
  Fine grid: 84*70*280 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 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.18 MiB
  Calculator: 464.56 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 399.82 MiB
      Arrays psit_nG: 182.76 MiB
      Eigensolver: 204.28 MiB
      Projections: 1.89 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 441
Number of bands in calculation: 352
Number of valence electrons: 579
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Au              
                          Pd                   
                   Au                          
             Pd     Au      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Au             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Pd    PPd                
        Au             Pd             Pd       
                PPd    Au       Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:36:58  -145.274351
iter:   2 04:37:58  -135.596851  -1.29  -1.20
iter:   3 04:38:54  -133.573683  -1.57  -1.27
iter:   4 04:39:48  -164.477579  -0.88  -1.29
iter:   5 04:40:32  -131.289346  -0.69  -1.23
iter:   6 04:41:15  -119.910351  -1.66  -1.66
iter:   7 04:41:59  -115.407353  -1.71  -1.78
iter:   8 04:42:42  -115.067079  -2.29  -1.79
iter:   9 04:43:26  -112.781567  -1.92  -1.88
iter:  10 04:44:10  -112.401560  -2.46  -2.05
iter:  11 04:44:53  -112.319807  -3.16  -2.15
iter:  12 04:45:38  -112.132417c -3.20  -2.16
iter:  13 04:46:20  -112.077120c -3.07  -2.24
iter:  14 04:47:04  -112.112572c -3.09  -2.33
iter:  15 04:47:47  -111.991212c -3.73  -2.35
iter:  16 04:48:31  -111.942653c -3.19  -2.50
iter:  17 04:49:15  -111.927693c -3.70  -2.68
iter:  18 04:49:58  -111.925850c -4.25  -2.84
iter:  19 04:50:42  -111.931958c -4.17  -2.91
iter:  20 04:51:27  -111.918634c -4.51  -2.94
iter:  21 04:52:12  -111.921290c -4.85  -3.18
iter:  22 04:52:55  -111.918019c -5.26  -3.22
iter:  23 04:53:40  -111.918135c -5.20  -3.39
iter:  24 04:54:23  -111.917377c -5.44  -3.54
iter:  25 04:55:08  -111.917659c -5.93  -3.75
iter:  26 04:55:53  -111.917138c -5.90  -3.77
iter:  27 04:56:37  -111.917390c -6.28  -3.80
iter:  28 04:57:21  -111.917069c -6.45  -3.93
iter:  29 04:58:04  -111.917034c -6.61  -4.08c
iter:  30 04:58:49  -111.916960c -6.76  -4.25c
iter:  31 04:59:33  -111.917073c -7.16  -4.37c
iter:  32 05:00:18  -111.916961c -7.30  -4.39c
iter:  33 05:01:03  -111.917056c -7.27  -4.48c
iter:  34 05:01:47  -111.917006c -7.55c -4.56c

Converged after 34 iterations.

Dipole moment: (-0.785210, -1.518252, 0.104952) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -185.203931
Potential:      +23.834510
External:        +0.000000
XC:             +53.070403
Entropy (-ST):   -2.086595
Local:           -2.574691
--------------------------
Free energy:   -112.960304
Extrapolated:  -111.917006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42803    1.51518
  0   288     -0.37053    1.27498
  0   289     -0.36833    1.26481
  0   290     -0.34855    1.17066

  1   287     -0.37968    1.31674
  1   288     -0.37496    1.29533
  1   289     -0.35711    1.21189
  1   290     -0.33992    1.12850


Fermi level: -0.31408

No gap

Forces in eV/Ang:
  0 Pd    0.13670    0.08995    0.41690
  1 Pd    0.06126   -0.02781    0.27976
  2 Pd    0.17140    0.01973    0.09905
  3 Pd    0.13206    0.00760    0.01088
  4 Pd   -0.09608    0.21236   -0.38549
  5 Pd   -0.23267   -0.03932   -0.40953
  6 Pd   -0.08820    0.27465    0.02546
  7 Au   -0.15326   -0.02916   -0.34804
  8 Pd    0.06559    0.17265   -0.16872
  9 Au    0.17486   -0.14408   -0.13310
 10 Au   -0.11470    0.11587    0.17422
 11 Pd    0.13496   -0.24490   -0.01968
 12 Pd   -0.15436    0.03919    0.07312
 13 Pd   -0.00303   -0.24227    0.21481
 14 Au    0.19089   -0.01510    0.09838
 15 Pd   -0.07559    0.16353   -0.13640
 16 Pd    0.03669   -0.17454   -0.06963
 17 Pd    0.13495    0.01702   -0.12618
 18 Pd    0.20680   -0.09703    0.02006
 19 Au   -0.07706    0.08714    0.68315
 20 Pd    0.03273   -0.13597    0.10238
 21 Pd   -0.04997   -0.06143    0.06235
 22 Pd   -0.12530    0.00215   -0.08013
 23 Au    0.04795    0.06825    0.29954
 24 Au   -0.07057   -0.10840   -0.29282
 25 Pd    0.07914   -0.04596   -0.09504
 26 Pd    0.05551   -0.02926   -0.03420
 27 Pd   -0.33427   -0.12839   -0.13352
 28 Pd   -0.00163   -0.21767    0.28456
 29 Pd    0.03924   -0.05154    0.00953
 30 Pd    0.13507    0.24780    0.01299
 31 Pd   -0.18882   -0.22645    0.11471
 32 Pd   -0.03371    0.27436   -0.31928
 33 Pd    0.11835   -0.06373   -0.15711
 34 Pd   -0.01499   -0.00624   -0.19607
 35 Pd    0.09039    0.10744    0.15384
 36 Au   -0.16660    0.23474    0.32846
 37 Pd   -0.02207    0.07689   -0.22933
 38 Au   -0.03813   -0.11938   -0.10014

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293319    0.008995   10.110704    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080607    2.195431   10.096990    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604540    4.032028   10.898144    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805773    1.832603   10.889327    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270041    3.684923   11.668915    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461550    1.461543   11.666511    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963077    3.324783   12.529236    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.161739    1.096190   12.491886    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696543    2.948214   13.329043    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.912637    0.718329   13.332605    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.370763    2.576167   14.182562    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600896    0.341879   14.163172    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059046    2.202131   14.991678    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279346   -0.024227   15.005846    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.811657    1.830334   15.813429    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579841    4.046408   15.789950    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488486    1.448021   16.615853    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293144    3.665389   16.610198    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197745    1.089403   17.444047    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.964191    3.306032   17.510356    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898425    0.719140   18.271504    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684987    2.924807   18.267502    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.574870    0.366584   19.072479    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.387028    2.571406   19.110446    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.862257    4.385584   10.039732    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672060    6.590040   10.059510    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.387783    6.225341   10.884819    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.041055    5.849059   11.694112    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766568    5.473763   12.555146    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488741    5.124008   13.346868    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190572    4.787573   14.166439    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645264    6.571991   14.995837    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865943    4.423860   14.952437    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394067    6.221895   15.787879    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.072983    5.861275   16.603209    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.775769    5.506274   17.457425    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.468156    5.152636   18.294112    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.174858    4.770482   19.057558    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.968085    6.949067   19.070478    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:03:03  -115.271197  -1.66
iter:   2 05:03:47  -134.869635  -1.50  -1.95
iter:   3 05:04:31  -114.022907  -2.04  -1.57
iter:   4 05:05:15  -112.280129  -2.56  -2.13
iter:   5 05:05:59  -112.220010  -3.07  -2.54
iter:   6 05:06:43  -112.167569c -3.37  -2.58
iter:   7 05:07:28  -112.132942c -3.97  -2.74
iter:   8 05:08:11  -112.117476c -3.90  -2.85
iter:   9 05:08:56  -112.117928c -4.45  -3.03
iter:  10 05:09:40  -112.112938c -4.72  -3.07
iter:  11 05:10:24  -112.112319c -4.66  -3.21
iter:  12 05:11:08  -112.112859c -4.96  -3.38
iter:  13 05:11:51  -112.112755c -5.25  -3.38
iter:  14 05:12:36  -112.112053c -5.49  -3.56
iter:  15 05:13:19  -112.111518c -5.44  -3.69
iter:  16 05:14:03  -112.111804c -5.68  -3.74
iter:  17 05:14:46  -112.111375c -5.93  -3.80
iter:  18 05:15:30  -112.111326c -6.35  -3.95
iter:  19 05:16:14  -112.111140c -6.26  -4.02c
iter:  20 05:16:58  -112.111156c -6.61  -4.17c
iter:  21 05:17:42  -112.111169c -6.89  -4.25c
iter:  22 05:18:25  -112.111095c -7.07  -4.31c
iter:  23 05:19:09  -112.111198c -7.21  -4.32c
iter:  24 05:19:54  -112.111206c -7.10  -4.44c
iter:  25 05:20:38  -112.111222c -7.27  -4.54c
iter:  26 05:21:22  -112.111216c -7.31  -4.65c
iter:  27 05:22:06  -112.111213c -7.91c -4.73c

Converged after 27 iterations.

Dipole moment: (-0.393958, -0.992775, 0.046401) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -193.220929
Potential:      +30.738511
External:        +0.000000
XC:             +54.007143
Entropy (-ST):   -2.077214
Local:           -2.597331
--------------------------
Free energy:   -113.149820
Extrapolated:  -112.111213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43900    1.51215
  0   288     -0.38506    1.28758
  0   289     -0.38101    1.26890
  0   290     -0.35784    1.15847

  1   287     -0.39144    1.31656
  1   288     -0.38678    1.29545
  1   289     -0.36483    1.19236
  1   290     -0.35048    1.12243


Fermi level: -0.32587

No gap

Forces in eV/Ang:
  0 Pd    0.05033   -0.00663    0.13090
  1 Pd    0.10576    0.02523    0.11625
  2 Pd    0.02582    0.06422   -0.02000
  3 Pd    0.03294    0.04247   -0.01908
  4 Pd   -0.07791    0.00910   -0.16505
  5 Pd   -0.09495    0.01904   -0.17635
  6 Pd   -0.08541    0.00703    0.01326
  7 Au   -0.09542    0.02313    0.21777
  8 Pd    0.00438   -0.07446   -0.03565
  9 Au   -0.05599    0.04531    0.04982
 10 Au    0.02955   -0.06240   -0.13929
 11 Pd    0.07487    0.02254   -0.09862
 12 Pd    0.08027   -0.03386   -0.00632
 13 Pd    0.03969    0.08847   -0.10596
 14 Au   -0.12167    0.07564   -0.02813
 15 Pd   -0.03476    0.06479    0.09128
 16 Pd    0.09970    0.01599    0.07575
 17 Pd   -0.03797    0.00204    0.08034
 18 Pd    0.06661    0.03096    0.06220
 19 Au    0.11799    0.00069    0.27310
 20 Pd    0.03654   -0.02458    0.02206
 21 Pd    0.04650   -0.00371    0.02996
 22 Pd   -0.03213    0.03402   -0.07285
 23 Au    0.01564    0.05330    0.05888
 24 Au    0.02722   -0.03644   -0.11179
 25 Pd    0.06928   -0.11139   -0.00590
 26 Pd   -0.00069   -0.01133   -0.11879
 27 Pd   -0.07841   -0.03849   -0.11862
 28 Pd   -0.03642    0.04820   -0.10245
 29 Pd    0.06768    0.00702   -0.00865
 30 Pd   -0.01768   -0.03172   -0.06948
 31 Pd    0.04448    0.06220    0.00865
 32 Pd   -0.06175   -0.15643    0.12608
 33 Pd   -0.02571   -0.08064   -0.00832
 34 Pd    0.06155   -0.04575   -0.01521
 35 Pd   -0.00442   -0.05062    0.11081
 36 Au   -0.05815   -0.00709    0.16272
 37 Pd   -0.11361    0.10003   -0.11863
 38 Au   -0.06395   -0.06701   -0.09210

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302306    0.010452   10.135576    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093961    2.197579   10.116865    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611627    4.039710   10.898325    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812696    1.837550   10.887455    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258957    3.691138   11.640982    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445214    1.462715   11.636724    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951345    3.332291   12.531345    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.147293    1.098070   12.507784    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698639    2.944091   13.320918    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.910638    0.719883   13.334934    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.371270    2.572007   14.171211    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612590    0.338414   14.151635    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064268    2.199293   14.992759    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283721   -0.020237   14.999223    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802687    1.838444   15.812682    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574095    4.057672   15.796846    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500560    1.445543   16.622641    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292189    3.666034   16.616117    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210271    1.090501   17.451511    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.975533    3.308242   17.557683    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903322    0.713059   18.276482    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688977    2.922888   18.272385    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568203    0.370450   19.062353    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.389954    2.579051   19.124374    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.863581    4.378847   10.020036    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681763    6.576429   10.056523    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389064    6.223355   10.870666    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024088    5.841604   11.677548    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.762445    5.473842   12.550623    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.497287    5.123534   13.346131    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191894    4.790079   14.158969    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645631    6.573424   14.999613    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858196    4.413036   14.958760    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394080    6.211296   15.783103    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.079516    5.855993   16.596707    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777485    5.503227   17.473610    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.457562    5.157584   18.320388    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.161582    4.783576   19.038650    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.959984    6.938634   19.057705    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:23:13  -113.194018  -2.14
iter:   2 05:23:56  -116.172833  -2.12  -2.18
iter:   3 05:24:41  -113.043057  -2.46  -1.97
iter:   4 05:25:25  -112.217069  -3.32  -2.28
iter:   5 05:26:09  -112.209198  -3.71  -2.91
iter:   6 05:26:53  -112.185333c -4.30  -2.85
iter:   7 05:27:37  -112.181738c -4.35  -3.12
iter:   8 05:28:21  -112.178665c -4.76  -3.23
iter:   9 05:29:06  -112.178266c -5.17  -3.36
iter:  10 05:29:50  -112.178077c -5.09  -3.47
iter:  11 05:30:32  -112.178497c -5.61  -3.58
iter:  12 05:31:16  -112.177979c -5.77  -3.71
iter:  13 05:31:59  -112.177819c -5.74  -3.80
iter:  14 05:32:44  -112.177820c -6.28  -3.99
iter:  15 05:33:28  -112.177708c -6.24  -4.09c
iter:  16 05:34:11  -112.177660c -6.53  -4.17c
iter:  17 05:34:54  -112.177493c -6.59  -4.30c
iter:  18 05:35:37  -112.177603c -7.01  -4.14c
iter:  19 05:36:21  -112.177561c -7.27  -4.47c
iter:  20 05:37:04  -112.177560c -7.48c -4.57c

Converged after 20 iterations.

Dipole moment: (-0.930238, -1.065070, 0.055387) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -195.823505
Potential:      +32.818019
External:        +0.000000
XC:             +54.444343
Entropy (-ST):   -2.068316
Local:           -2.582259
--------------------------
Free energy:   -113.211718
Extrapolated:  -112.177560

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44452    1.50462
  0   288     -0.39333    1.29089
  0   289     -0.38581    1.25610
  0   290     -0.36279    1.14579

  1   287     -0.39981    1.32026
  1   288     -0.39249    1.28702
  1   289     -0.36861    1.17416
  1   290     -0.35716    1.11811


Fermi level: -0.33342

No gap

Forces in eV/Ang:
  0 Pd    0.05759   -0.00644    0.03686
  1 Pd    0.07044   -0.02959    0.09410
  2 Pd   -0.04530    0.04535   -0.03563
  3 Pd   -0.03839    0.02532   -0.00709
  4 Pd   -0.03237   -0.06898   -0.07804
  5 Pd   -0.00136    0.01876   -0.09128
  6 Pd   -0.01686   -0.01651   -0.00807
  7 Au   -0.00863    0.01440    0.11063
  8 Pd   -0.01000   -0.02334    0.02494
  9 Au   -0.02927    0.01459   -0.01179
 10 Au   -0.01987    0.03241   -0.04607
 11 Pd   -0.01154    0.07838   -0.04001
 12 Pd    0.02124    0.03341    0.08248
 13 Pd    0.02930    0.01686   -0.03410
 14 Au    0.01620    0.00205    0.01842
 15 Pd    0.01336   -0.03608    0.05266
 16 Pd    0.02591    0.04559    0.00469
 17 Pd   -0.01644   -0.03814    0.01745
 18 Pd    0.02348    0.04965    0.03440
 19 Au    0.04300   -0.02619    0.12831
 20 Pd    0.03107   -0.00728   -0.00582
 21 Pd    0.07759   -0.01680    0.01518
 22 Pd    0.00068    0.03103   -0.06453
 23 Au    0.01414    0.00250    0.02329
 24 Au    0.04763   -0.01357   -0.02235
 25 Pd    0.01427   -0.01743    0.04960
 26 Pd   -0.04533    0.03739   -0.08675
 27 Pd    0.01570   -0.02658   -0.08261
 28 Pd   -0.03456    0.01297   -0.07762
 29 Pd    0.00534    0.01916   -0.01557
 30 Pd   -0.03144   -0.06806   -0.03728
 31 Pd    0.01751    0.01491   -0.00284
 32 Pd   -0.01358   -0.07078    0.09646
 33 Pd   -0.00954    0.00711    0.01419
 34 Pd    0.05396   -0.04251   -0.05185
 35 Pd   -0.00301   -0.03503    0.04659
 36 Au   -0.03466   -0.02582    0.08642
 37 Pd   -0.11451    0.07853   -0.02646
 38 Au   -0.06380   -0.00426   -0.05071

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317084    0.011320   10.156982    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111219    2.193052   10.143740    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.609395    4.050187   10.894094    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810925    1.843581   10.885798    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248205    3.685354   11.612224    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.435546    1.465595   11.604759    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943030    3.336546   12.531169    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.138346    1.100643   12.526137    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698768    2.941498   13.319483    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.907861    0.720575   13.331746    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.366397    2.577656   14.162345    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616965    0.346210   14.140663    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067194    2.204378   15.007816    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290034   -0.019842   14.994636    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.805144    1.841426   15.816976    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573062    4.058314   15.805800    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509675    1.449411   16.624733    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291265    3.660274   16.619110    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221809    1.097517   17.460120    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985411    3.306094   17.606235    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910671    0.707576   18.278897    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702343    2.918490   18.277587    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563985    0.376947   19.046915    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.394063    2.583245   19.137831    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.870761    4.372531   10.004790    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688790    6.568013   10.062111    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382951    6.228324   10.850871    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015406    5.832586   11.656022    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755286    5.472593   12.540734    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501814    5.125702   13.343464    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.189319    4.783681   14.150402    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645681    6.572837   15.002283    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.852689    4.401871   14.971837    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394371    6.207699   15.781275    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090454    5.847045   16.582825    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779014    5.498078   17.489410    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.445505    5.158778   18.349041    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.137734    4.802314   19.024002    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.946042    6.932360   19.043281    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:38:10  -113.643744  -2.10
iter:   2 05:38:54  -120.673874  -1.87  -2.12
iter:   3 05:39:38  -113.021242  -2.28  -1.81
iter:   4 05:40:26  -112.304809  -3.07  -2.32
iter:   5 05:41:09  -112.233889  -3.62  -2.78
iter:   6 05:41:50  -112.225348c -4.26  -2.96
iter:   7 05:42:31  -112.221370c -4.59  -3.09
iter:   8 05:43:07  -112.216537c -4.40  -3.17
iter:   9 05:43:44  -112.215613c -5.00  -3.36
iter:  10 05:44:26  -112.215269c -5.18  -3.46
iter:  11 05:45:10  -112.215137c -5.45  -3.64
iter:  12 05:45:55  -112.215280c -5.78  -3.65
iter:  13 05:46:38  -112.214918c -5.83  -3.78
iter:  14 05:47:23  -112.214807c -6.11  -3.98
iter:  15 05:48:07  -112.214891c -6.15  -3.94
iter:  16 05:48:51  -112.214872c -6.63  -4.19c
iter:  17 05:49:35  -112.214928c -6.72  -4.25c
iter:  18 05:50:20  -112.214840c -7.05  -4.32c
iter:  19 05:51:03  -112.214901c -6.93  -4.37c
iter:  20 05:51:47  -112.214927c -7.47c -4.48c

Converged after 20 iterations.

Dipole moment: (-0.936245, -1.012936, 0.051464) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.318469
Potential:      +33.965550
External:        +0.000000
XC:             +54.737095
Entropy (-ST):   -2.057722
Local:           -2.570243
--------------------------
Free energy:   -113.243789
Extrapolated:  -112.214927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45114    1.49639
  0   288     -0.40406    1.29961
  0   289     -0.39165    1.24213
  0   290     -0.37000    1.13792

  1   287     -0.40985    1.32572
  1   288     -0.40000    1.28104
  1   289     -0.37496    1.16215
  1   290     -0.36308    1.10381


Fermi level: -0.34224

No gap

Forces in eV/Ang:
  0 Pd    0.04885   -0.00027   -0.06021
  1 Pd    0.01027   -0.05027   -0.00058
  2 Pd   -0.04637   -0.00802   -0.02504
  3 Pd   -0.01977    0.00524   -0.00267
  4 Pd   -0.00981   -0.04188   -0.00692
  5 Pd    0.04455    0.01176    0.00027
  6 Pd    0.02942   -0.01522    0.03690
  7 Au    0.01279    0.01740    0.06709
  8 Pd   -0.02928    0.02727    0.02069
  9 Au   -0.02203    0.02268    0.03613
 10 Au   -0.00803    0.02520   -0.01292
 11 Pd   -0.00758    0.01619   -0.03259
 12 Pd    0.01188    0.01610    0.05354
 13 Pd   -0.02126   -0.01352   -0.00153
 14 Au    0.01275   -0.03819    0.01643
 15 Pd    0.03463   -0.01438    0.01990
 16 Pd    0.02946    0.00324   -0.03908
 17 Pd   -0.00008    0.00858    0.01332
 18 Pd   -0.01225    0.00319    0.01763
 19 Au   -0.00342   -0.00069    0.03633
 20 Pd    0.00187   -0.00618   -0.00780
 21 Pd    0.03360    0.00099    0.01774
 22 Pd    0.01323   -0.00869   -0.03615
 23 Au    0.02231   -0.01497    0.00153
 24 Au    0.03084    0.00006    0.00772
 25 Pd   -0.02807    0.03668    0.02544
 26 Pd   -0.00066    0.02270   -0.02452
 27 Pd    0.00017   -0.00385   -0.00226
 28 Pd   -0.02231   -0.01406    0.00715
 29 Pd   -0.02999    0.03810   -0.03692
 30 Pd   -0.02657   -0.00116   -0.04614
 31 Pd    0.00300   -0.01859   -0.01861
 32 Pd    0.03785   -0.01328    0.01682
 33 Pd    0.01650   -0.00230    0.01335
 34 Pd    0.00381   -0.02609   -0.02937
 35 Pd   -0.00303   -0.00919   -0.00707
 36 Au   -0.01796   -0.00499   -0.00177
 37 Pd   -0.05106    0.03143    0.01200
 38 Au   -0.03595    0.02071   -0.01084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326524    0.011686   10.155952    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116625    2.186299   10.150277    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604229    4.051650   10.890476    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809039    1.845682   10.885037    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.244077    3.680137   11.603552    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.437603    1.467567   11.596244    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944074    3.336442   12.535917    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136895    1.103340   12.538411    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695472    2.944274   13.320800    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904744    0.723434   13.335722    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364515    2.581431   14.158474    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618031    0.348808   14.133754    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069420    2.206964   15.017042    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288851   -0.021387   14.993363    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.806512    1.837957   15.819754    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576510    4.057937   15.810172    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515973    1.449967   16.620813    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291194    3.660483   16.621627    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223633    1.099019   17.464419    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987564    3.305988   17.623970    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912599    0.705169   18.278938    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708952    2.917636   18.281160    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564130    0.377298   19.038899    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.397816    2.582899   19.141919    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.875750    4.370732   10.001011    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687499    6.569812   10.065735    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382078    6.231695   10.843260    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011964    5.829773   11.650509    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.750988    5.470377   12.539964    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.499719    5.130629   13.338431    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.185938    4.783073   14.142644    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.645841    6.570288   15.000937    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.855675    4.397768   14.976196    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396608    6.205741   15.781960    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.093293    5.841877   16.576084    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779172    5.495968   17.492839    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.440114    5.159141   18.356393    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126301    4.810561   19.021007    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.938542    6.932744   19.038266    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:52:55  -112.344272  -2.94
iter:   2 05:53:39  -113.672998  -2.88  -2.67
iter:   3 05:54:23  -112.278133  -3.23  -2.15
iter:   4 05:55:07  -112.228644  -4.08  -2.88
iter:   5 05:55:52  -112.226022c -4.70  -3.38
iter:   6 05:56:36  -112.224862c -4.96  -3.46
iter:   7 05:57:21  -112.224417c -5.17  -3.64
iter:   8 05:58:05  -112.224237c -5.79  -3.73
iter:   9 05:58:48  -112.224932c -5.72  -3.86
iter:  10 05:59:37  -112.224047c -6.04  -3.86
iter:  11 06:00:27  -112.224139c -6.34  -3.90
iter:  12 06:01:16  -112.224059c -6.60  -4.21c
iter:  13 06:02:05  -112.223986c -6.67  -4.37c
iter:  14 06:02:55  -112.224010c -7.15  -4.60c
iter:  15 06:03:45  -112.223993c -7.31  -4.68c
iter:  16 06:04:35  -112.224045c -7.54c -4.76c

Converged after 16 iterations.

Dipole moment: (-0.671212, -0.984612, 0.049480) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -197.991192
Potential:      +34.527448
External:        +0.000000
XC:             +54.840264
Entropy (-ST):   -2.054499
Local:           -2.573315
--------------------------
Free energy:   -113.251294
Extrapolated:  -112.224045

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45470    1.49676
  0   288     -0.40854    1.30425
  0   289     -0.39378    1.23587
  0   290     -0.37338    1.13750

  1   287     -0.41401    1.32884
  1   288     -0.40347    1.28106
  1   289     -0.37771    1.15866
  1   290     -0.36563    1.09928


Fermi level: -0.34570

No gap

Forces in eV/Ang:
  0 Pd    0.03246    0.00399   -0.02844
  1 Pd   -0.00115   -0.02108   -0.00605
  2 Pd   -0.01826   -0.00921   -0.02271
  3 Pd    0.00369   -0.00906    0.00503
  4 Pd   -0.00093   -0.01565   -0.00771
  5 Pd    0.03178    0.00528    0.00242
  6 Pd    0.00716   -0.00658    0.00911
  7 Au    0.00876   -0.00667   -0.00309
  8 Pd   -0.00020    0.01375    0.01488
  9 Au   -0.00378    0.00977    0.01215
 10 Au   -0.00928    0.03270    0.00739
 11 Pd   -0.01409    0.01503   -0.02239
 12 Pd   -0.00874    0.01742    0.05163
 13 Pd   -0.01068   -0.01446    0.01162
 14 Au    0.02569   -0.01836    0.03119
 15 Pd    0.02354   -0.01385    0.00498
 16 Pd    0.01245   -0.00152   -0.02818
 17 Pd    0.00859    0.00790    0.00400
 18 Pd   -0.00231   -0.00881    0.00143
 19 Au   -0.00893    0.00458    0.01223
 20 Pd   -0.00479   -0.00059   -0.00280
 21 Pd    0.01079   -0.00573    0.00868
 22 Pd   -0.00162   -0.00302   -0.02779
 23 Au    0.01067   -0.00002   -0.00711
 24 Au   -0.00249   -0.00159    0.00811
 25 Pd   -0.01315    0.02601    0.02772
 26 Pd   -0.00780    0.01286   -0.01495
 27 Pd    0.01737   -0.00255   -0.02278
 28 Pd   -0.01726    0.00363    0.00656
 29 Pd   -0.02298    0.01700   -0.02899
 30 Pd   -0.01274   -0.00260   -0.02147
 31 Pd   -0.00818   -0.01741    0.00379
 32 Pd    0.01977   -0.00299    0.01827
 33 Pd    0.01385   -0.00354   -0.00762
 34 Pd    0.00096   -0.02354   -0.01339
 35 Pd   -0.01038   -0.00205   -0.01044
 36 Au   -0.01098    0.00087   -0.01158
 37 Pd   -0.01907    0.00927    0.02243
 38 Au   -0.01349    0.00637    0.00308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337697    0.012645   10.153883    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120910    2.179850   10.155141    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599358    4.051986   10.884681    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809424    1.845781   10.885317    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240579    3.675376   11.594547    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442034    1.469622   11.588746    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944154    3.335975   12.539633    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.135995    1.103624   12.545895    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694262    2.947062   13.323201    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.902265    0.726673   13.339689    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362022    2.588484   14.156337    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617310    0.352838   14.125198    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069655    2.211027   15.030763    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287300   -0.023863   14.993718    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.810587    1.834350   15.826441    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581478    4.056392   15.814188    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.522461    1.450060   16.615159    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292388    3.661695   16.624279    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225707    1.098676   17.467655    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988684    3.306777   17.640267    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.913421    0.703290   18.279011    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714745    2.915898   18.284876    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563098    0.377672   19.028908    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.401705    2.583724   19.144215    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.877940    4.368776    9.998300    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685986    6.573277   10.072192    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.380085    6.235426   10.834987    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011720    5.827034   11.641455    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745371    5.470293   12.539485    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495926    5.135748   13.331039    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.182173    4.782017   14.134437    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644702    6.566541   15.001487    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859288    4.393527   14.982918    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399852    6.203072   15.780451    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095922    5.834582   16.569746    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.777573    5.494031   17.494804    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.434385    5.159781   18.361335    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.115610    4.817873   19.021192    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.931539    6.932699   19.034740    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:05:51  -112.325174  -2.86
iter:   2 06:06:40  -112.581397  -3.15  -2.70
iter:   3 06:07:30  -112.401437c -3.42  -2.46
iter:   4 06:08:14  -112.231900  -4.08  -2.58
iter:   5 06:08:57  -112.230649c -4.77  -3.43
iter:   6 06:09:39  -112.229786c -5.17  -3.47
iter:   7 06:10:22  -112.229072c -5.11  -3.60
iter:   8 06:11:05  -112.229068c -5.66  -3.79
iter:   9 06:11:49  -112.228941c -5.78  -3.90
iter:  10 06:12:32  -112.229550c -6.00  -3.94
iter:  11 06:13:16  -112.229039c -6.40  -3.99
iter:  12 06:13:58  -112.229048c -6.60  -4.21c
iter:  13 06:14:41  -112.229000c -6.64  -4.35c
iter:  14 06:15:24  -112.229014c -7.07  -4.54c
iter:  15 06:16:06  -112.228990c -7.27  -4.57c
iter:  16 06:16:49  -112.228967c -7.39  -4.65c
iter:  17 06:17:32  -112.229028c -7.74c -4.74c

Converged after 17 iterations.

Dipole moment: (-0.298705, -0.961545, 0.047631) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8766591.846592)

Kinetic:       -198.379645
Potential:      +34.829100
External:        +0.000000
XC:             +54.922155
Entropy (-ST):   -2.051204
Local:           -2.575036
--------------------------
Free energy:   -113.254629
Extrapolated:  -112.229028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45744    1.49782
  0   288     -0.41240    1.31060
  0   289     -0.39517    1.23086
  0   290     -0.37612    1.13894

  1   287     -0.41721    1.33217
  1   288     -0.40545    1.27889
  1   289     -0.37977    1.15677
  1   290     -0.36730    1.09544


Fermi level: -0.34816

No gap

Forces in eV/Ang:
  0 Pd    0.00561    0.00524   -0.01929
  1 Pd   -0.00925    0.00834   -0.01383
  2 Pd    0.00281   -0.00713   -0.00186
  3 Pd    0.01446   -0.00795    0.01784
  4 Pd    0.00808    0.01548    0.00433
  5 Pd    0.01395   -0.00383    0.01435
  6 Pd   -0.00259   -0.00371    0.00065
  7 Au   -0.00356    0.00717   -0.01049
  8 Pd    0.00591    0.00809   -0.00073
  9 Au    0.00172    0.01494    0.01505
 10 Au    0.01532    0.00545    0.00287
 11 Pd    0.00165   -0.00356   -0.01027
 12 Pd   -0.00929   -0.00124    0.00152
 13 Pd   -0.00882   -0.00467    0.00131
 14 Au    0.01127   -0.00470    0.01274
 15 Pd    0.00352   -0.00031   -0.00825
 16 Pd    0.00214   -0.01119   -0.00708
 17 Pd    0.00738    0.00493    0.00268
 18 Pd   -0.00836   -0.01484   -0.00039
 19 Au   -0.01076    0.00044   -0.00004
 20 Pd   -0.01482    0.00200   -0.00060
 21 Pd   -0.01148   -0.00007   -0.00232
 22 Pd    0.00496   -0.00515   -0.01321
 23 Au    0.00072   -0.00238   -0.01461
 24 Au   -0.01815   -0.00527    0.01266
 25 Pd    0.00124    0.00523    0.01675
 26 Pd    0.00267   -0.00365    0.01054
 27 Pd    0.00059    0.00397   -0.00949
 28 Pd   -0.00187   -0.00349    0.01412
 29 Pd   -0.01051   -0.00158   -0.01677
 30 Pd    0.00740    0.01022   -0.00695
 31 Pd   -0.00285   -0.00601    0.00718
 32 Pd    0.00324   -0.00145   -0.00910
 33 Pd    0.00452   -0.00221   -0.02789
 34 Pd   -0.00964    0.00016    0.01408
 35 Pd   -0.00569    0.00219   -0.01036
 36 Au   -0.00237    0.00472   -0.02058
 37 Pd    0.01552   -0.00644    0.02065
 38 Au   -0.00017   -0.00190    0.00549

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.525    21.525   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     96.238    96.238   1.5% ||
Hamiltonian:                                19.738     0.074   0.0% |
 Atomic:                                     7.920     7.020   0.1% |
  XC Correction:                             0.899     0.899   0.0% |
 Calculate atomic Hamiltonians:              7.474     7.474   0.1% |
 Communicate:                                0.550     0.550   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 3.670     3.670   0.1% |
LCAO initialization:                        59.860     0.391   0.0% |
 LCAO eigensolver:                           4.258     0.002   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.046     0.046   0.0% |
  Orbital Layouts:                           0.338     0.338   0.0% |
  Potential matrix:                          3.778     3.778   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                              54.106    54.106   0.9% |
 Set positions (LCAO WFS):                   1.105     0.254   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.566     0.566   0.0% |
  ST tci:                                    0.220     0.220   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.640     0.640   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                5982.436   624.163  10.0% |---|
 Davidson:                                4569.182   942.097  15.2% |-----|
  Apply H:                                 468.222   455.922   7.3% |--|
   HMM T:                                   12.300    12.300   0.2% |
  Subspace diag:                           779.828     0.045   0.0% |
   calc_h_matrix:                          569.896   118.747   1.9% ||
    Apply H:                               451.149   438.651   7.1% |--|
     HMM T:                                 12.498    12.498   0.2% |
   diagonalize:                             12.672    12.672   0.2% |
   rotate_psi:                             197.215   197.215   3.2% ||
  calc. matrices:                         1649.791   732.917  11.8% |----|
   Apply H:                                916.875   892.176  14.4% |-----|
    HMM T:                                  24.699    24.699   0.4% |
  diagonalize:                             370.672   370.672   6.0% |-|
  rotate_psi:                              358.573   358.573   5.8% |-|
 Density:                                  460.416     0.008   0.0% |
  Atomic density matrices:                   1.518     1.518   0.0% |
  Mix:                                     196.413   196.413   3.2% ||
  Multipole moments:                         0.099     0.099   0.0% |
  Pseudo density:                          262.377   262.369   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              309.680     1.699   0.0% |
  Atomic:                                   70.805    51.954   0.8% |
   XC Correction:                           18.852    18.852   0.3% |
  Calculate atomic Hamiltonians:           155.940   155.940   2.5% ||
  Communicate:                               3.058     3.058   0.0% |
  Poisson:                                   1.027     1.027   0.0% |
  XC 3D grid:                               77.150    77.150   1.2% |
 Orthonormalize:                            18.995     0.003   0.0% |
  calc_s_matrix:                             2.770     2.770   0.0% |
  inverse-cholesky:                          0.217     0.217   0.0% |
  projections:                              11.007    11.007   0.2% |
  rotate_psi_s:                              4.999     4.999   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.036    31.036   0.5% |
-------------------------------------------------------------------
Total:                                              6211.508 100.0%

Memory usage: 932.51 MiB
Date: Mon Mar 27 06:17:47 2023
