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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 03:06:46 2023
Arch:   x86_64
Pid:    59528
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 ...

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

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

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: 173.25 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                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Pd      Pd     Au                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd             Au                   
                   Pd     Pd                   
             Pd     Au             Au          
              Pd      Au    PPd                
        Pd             Pd             Pd       
                APd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Au                         
                                               
                                               
                                               
                                               

Positions:
   0 Au     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 Au     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 Pd     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 Pd     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 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     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 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     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 Au     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 Au    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 Au     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 Pd     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 03:08:14  -145.336604
iter:   2 03:08:47  -137.660729  -1.29  -1.20
iter:   3 03:09:20  -149.289057  -1.43  -1.26
iter:   4 03:09:53  -129.686220  -1.45  -1.21
iter:   5 03:10:26  -121.174181  -0.71  -1.33
iter:   6 03:10:59  -116.984183  -1.64  -1.64
iter:   7 03:11:32  -115.178179  -2.17  -1.76
iter:   8 03:12:04  -115.249544  -1.81  -1.81
iter:   9 03:12:37  -112.853991  -2.42  -1.88
iter:  10 03:13:10  -112.330954  -2.63  -2.00
iter:  11 03:13:43  -112.196653  -2.95  -2.08
iter:  12 03:14:16  -112.120354c -3.30  -2.15
iter:  13 03:14:48  -112.274254c -3.13  -2.21
iter:  14 03:15:21  -112.247807c -3.20  -2.27
iter:  15 03:15:54  -112.005600c -3.11  -2.35
iter:  16 03:16:27  -111.903159  -3.57  -2.49
iter:  17 03:17:00  -111.866813c -3.56  -2.78
iter:  18 03:17:32  -111.864103c -4.18  -2.99
iter:  19 03:18:05  -111.864745c -4.43  -3.05
iter:  20 03:18:37  -111.880880c -4.63  -3.12
iter:  21 03:19:10  -111.859536c -4.58  -2.92
iter:  22 03:19:42  -111.859396c -4.88  -3.40
iter:  23 03:20:15  -111.858926c -5.62  -3.48
iter:  24 03:20:48  -111.858634c -5.50  -3.59
iter:  25 03:21:20  -111.858600c -5.88  -3.72
iter:  26 03:21:53  -111.859603c -5.86  -3.78
iter:  27 03:22:25  -111.858641c -6.13  -3.67
iter:  28 03:22:57  -111.858762c -6.17  -3.87
iter:  29 03:23:38  -111.858730c -6.89  -3.96
iter:  30 03:24:27  -111.858607c -6.29  -4.03c
iter:  31 03:25:00  -111.858553c -6.71  -4.19c
iter:  32 03:25:33  -111.858534c -6.99  -4.35c
iter:  33 03:26:05  -111.858527c -7.04  -4.53c
iter:  34 03:26:38  -111.858550c -7.47c -4.76c

Converged after 34 iterations.

Dipole moment: (1.006910, 1.132112, -0.124171) |e|*Ang

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

Kinetic:       -183.544115
Potential:      +22.035109
External:        +0.000000
XC:             +53.278584
Entropy (-ST):   -2.095932
Local:           -2.580162
--------------------------
Free energy:   -112.906516
Extrapolated:  -111.858550

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44896    1.49711
  0   288     -0.41741    1.36940
  0   289     -0.39232    1.25641
  0   290     -0.36931    1.14618

  1   287     -0.42042    1.38233
  1   288     -0.40559    1.31727
  1   289     -0.36538    1.12688
  1   290     -0.35150    1.05812


Fermi level: -0.33986

No gap

Forces in eV/Ang:
  0 Au    0.11973    0.04010    0.14230
  1 Pd    0.18969    0.08085    0.41064
  2 Au    0.12863   -0.30162   -0.54323
  3 Pd   -0.14243    0.08376    0.06090
  4 Pd    0.14797   -0.14413   -0.39185
  5 Pd   -0.07937   -0.03498   -0.31614
  6 Pd   -0.08714   -0.20031   -0.13908
  7 Pd    0.09320    0.26239   -0.22456
  8 Pd   -0.13000   -0.22080    0.22598
  9 Pd    0.02251    0.27763    0.17264
 10 Au   -0.20687    0.02712    0.00007
 11 Pd   -0.25561    0.13739    0.14581
 12 Pd    0.22827   -0.15585   -0.07868
 13 Au    0.07215    0.09188    0.20893
 14 Pd    0.05882   -0.08059   -0.08312
 15 Pd   -0.11940    0.10424    0.11982
 16 Pd   -0.14932    0.08033    0.22583
 17 Pd   -0.10544    0.03777    0.30897
 18 Pd    0.16205    0.10472    0.29923
 19 Au    0.03202   -0.04203    0.57679
 20 Pd    0.12395   -0.17449   -0.02835
 21 Pd    0.14348   -0.07839   -0.06493
 22 Pd   -0.15748    0.03554   -0.16534
 23 Pd   -0.05813    0.09786   -0.28932
 24 Pd   -0.15103   -0.17896    0.09565
 25 Pd    0.03830    0.16561   -0.12730
 26 Au    0.17544    0.07370   -0.45563
 27 Pd   -0.25018   -0.18107   -0.45983
 28 Au   -0.05702   -0.00671    0.03715
 29 Pd   -0.01711    0.11866    0.31211
 30 Au    0.00899    0.02344    0.00129
 31 Pd    0.21048    0.02091    0.15920
 32 Pd    0.24865   -0.17885    0.02489
 33 Pd   -0.16111    0.10853    0.08311
 34 Pd   -0.04890    0.04110    0.16707
 35 Pd    0.26255    0.04074    0.18036
 36 Pd    0.03254   -0.08315   -0.14204
 37 Pd   -0.25228   -0.00320   -0.30732
 38 Au   -0.06662    0.01033   -0.12734

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.291621    0.004010   10.083244    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093450    2.206297   10.110078    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.600263    3.999893   10.833916    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778324    1.840219   10.894329    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.294446    3.649274   11.668280    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476880    1.461977   11.675850    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963184    3.277287   12.512781    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186385    1.125345   12.504233    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676984    2.908869   13.368513    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897402    0.760500   13.363179    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.361546    2.567293   14.165147    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561839    0.380107   14.179721    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.097309    2.182627   14.976498    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286864    0.009188   15.005258    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798450    1.823784   15.795279    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575460    4.040479   15.815573    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.469884    1.473507   16.645399    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269104    3.667464   16.653713    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193270    1.109578   17.471964    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.975100    3.293115   17.499720    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.907546    0.715288   18.258431    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704332    2.923111   18.254774    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571652    0.369923   19.063958    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376420    2.574367   19.051559    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854211    4.378528   10.078578    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.667977    6.611197   10.056284    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.399777    6.235637   10.842676    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.049464    5.843792   11.661481    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.761028    5.494859   12.530405    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483105    5.141027   13.377126    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177964    4.765137   14.165270    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.685195    6.596727   15.000286    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.894179    4.378539   14.986855    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.366122    6.239120   15.811902    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.069592    5.866008   16.639523    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.792985    5.499604   17.460077    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.488070    5.120847   18.247062    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.151837    4.762473   19.049760    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.965236    6.962038   19.067758    ( 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 03:27:27  -121.599283  -1.43
iter:   2 03:28:00  -167.278665  -1.01  -1.73
iter:   3 03:28:32  -117.454114  -1.60  -1.35
iter:   4 03:29:05  -113.018074  -2.09  -1.95
iter:   5 03:29:38  -112.359981  -2.76  -2.27
iter:   6 03:30:11  -112.423909  -2.90  -2.43
iter:   7 03:30:44  -112.171407c -3.36  -2.39
iter:   8 03:31:17  -112.118348  -3.90  -2.60
iter:   9 03:31:49  -112.097832c -3.81  -2.77
iter:  10 03:32:22  -112.090844c -4.04  -2.88
iter:  11 03:32:55  -112.088270c -4.60  -3.01
iter:  12 03:33:28  -112.085062c -4.54  -3.08
iter:  13 03:34:00  -112.108149c -4.73  -3.22
iter:  14 03:34:34  -112.084890c -4.49  -2.97
iter:  15 03:35:06  -112.084479c -5.29  -3.37
iter:  16 03:35:39  -112.083767c -5.27  -3.48
iter:  17 03:36:12  -112.083491c -5.40  -3.65
iter:  18 03:36:45  -112.083387c -5.66  -3.83
iter:  19 03:37:26  -112.083335c -6.24  -3.89
iter:  20 03:38:14  -112.083148c -6.04  -3.98
iter:  21 03:39:04  -112.083292c -6.58  -4.05c
iter:  22 03:39:52  -112.083110c -6.66  -4.11c
iter:  23 03:40:38  -112.083058c -6.87  -4.40c
iter:  24 03:41:23  -112.083070c -7.19  -4.50c
iter:  25 03:42:10  -112.083075c -7.33  -4.55c
iter:  26 03:42:51  -112.083095c -7.48c -4.70c

Converged after 26 iterations.

Dipole moment: (0.608897, 0.997755, -0.100654) |e|*Ang

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

Kinetic:       -189.853179
Potential:      +27.467003
External:        +0.000000
XC:             +53.931663
Entropy (-ST):   -2.099307
Local:           -2.578928
--------------------------
Free energy:   -113.132749
Extrapolated:  -112.083095

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45465    1.50155
  0   288     -0.41733    1.34939
  0   289     -0.39441    1.24506
  0   290     -0.37795    1.16633

  1   287     -0.42213    1.37028
  1   288     -0.40615    1.29939
  1   289     -0.37308    1.14255
  1   290     -0.35605    1.05829


Fermi level: -0.34438

No gap

Forces in eV/Ang:
  0 Au    0.11806    0.01421    0.01757
  1 Pd    0.11360    0.04597    0.06323
  2 Au    0.07341   -0.00367   -0.18069
  3 Pd   -0.00695    0.02603    0.03694
  4 Pd   -0.08833    0.01806   -0.17869
  5 Pd   -0.04608    0.00270   -0.12894
  6 Pd   -0.01866    0.09492    0.08524
  7 Pd   -0.09554   -0.01670    0.09484
  8 Pd    0.02245    0.05255   -0.07047
  9 Pd   -0.00350   -0.08462   -0.02695
 10 Au    0.00363    0.01204   -0.02009
 11 Pd    0.01672   -0.06016   -0.01861
 12 Pd    0.00234    0.04842    0.10998
 13 Au   -0.01574    0.02678    0.02267
 14 Pd   -0.03804    0.04185    0.14016
 15 Pd   -0.02536    0.00780    0.05232
 16 Pd    0.01138    0.00247    0.00407
 17 Pd    0.04537   -0.04248   -0.11706
 18 Pd    0.13210    0.05251    0.12897
 19 Au    0.10451    0.00525    0.26666
 20 Pd    0.06603   -0.03442    0.04281
 21 Pd    0.00045   -0.02898   -0.00596
 22 Pd   -0.09041    0.02653   -0.02046
 23 Pd   -0.04944    0.01061   -0.05916
 24 Pd   -0.02017   -0.03861    0.04276
 25 Pd    0.07656   -0.04128    0.02493
 26 Au   -0.08316   -0.04448   -0.18275
 27 Pd   -0.10211   -0.03978   -0.09289
 28 Au    0.03145   -0.00301   -0.08655
 29 Pd   -0.03490   -0.00375   -0.12910
 30 Au    0.05902   -0.01686   -0.00074
 31 Pd   -0.02215    0.00910    0.06903
 32 Pd   -0.01115   -0.04478    0.11852
 33 Pd    0.05151   -0.01006    0.02549
 34 Pd    0.06042   -0.04730   -0.03972
 35 Pd    0.05852    0.00240    0.13319
 36 Pd   -0.03035   -0.00929   -0.01176
 37 Pd   -0.17653    0.06142   -0.07616
 38 Au   -0.08992    0.00852   -0.03696

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.307597    0.006393   10.087850    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110156    2.213131   10.124839    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611167    3.994062   10.803019    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.774959    1.844768   10.899747    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286747    3.648809   11.640328    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470059    1.461667   11.655083    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959437    3.284820   12.520277    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176862    1.128087   12.511323    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677286    2.911072   13.364304    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897395    0.755558   13.363113    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.358266    2.569189   14.162794    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559221    0.375520   14.180151    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.101670    2.185508   14.987974    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286312    0.013971   15.011655    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795046    1.827243   15.810211    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570352    4.043260   15.823848    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.468544    1.475235   16.649920    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272531    3.663163   16.645531    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211648    1.117605   17.492433    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987916    3.292977   17.541290    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917501    0.708131   18.262939    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706954    2.918311   18.252913    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558240    0.373667   19.058600    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369587    2.577363   19.039447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849143    4.370799   10.085301    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677633    6.609327   10.056926    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.393176    6.231746   10.813107    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033021    5.835889   11.642364    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.763691    5.494387   12.520930    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478710    5.142712   13.367591    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.185039    4.763581   14.165206    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.686370    6.598167   15.011224    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.897325    4.370089   15.001186    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369272    6.239885   15.816376    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.075795    5.861203   16.637861    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.804542    5.500615   17.478911    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485097    5.118270   18.243141    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.126638    4.769611   19.035334    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.953508    6.963221   19.061147    ( 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 03:43:41  -114.395655  -2.10
iter:   2 03:44:13  -131.159800  -1.63  -2.03
iter:   3 03:44:46  -113.636988  -2.11  -1.62
iter:   4 03:45:19  -112.275237  -2.68  -2.23
iter:   5 03:45:52  -112.183375  -3.41  -2.70
iter:   6 03:46:25  -112.186292c -3.80  -2.85
iter:   7 03:46:57  -112.158195c -4.40  -2.89
iter:   8 03:47:31  -112.150860c -4.41  -3.04
iter:   9 03:48:03  -112.149860c -4.72  -3.22
iter:  10 03:48:36  -112.148047c -5.16  -3.32
iter:  11 03:49:09  -112.147345c -5.23  -3.48
iter:  12 03:49:41  -112.149314c -5.50  -3.61
iter:  13 03:50:14  -112.147396c -5.44  -3.49
iter:  14 03:50:47  -112.147128c -5.97  -3.65
iter:  15 03:51:20  -112.146972c -5.94  -3.82
iter:  16 03:51:53  -112.147039c -6.11  -4.00
iter:  17 03:52:26  -112.146880c -6.37  -4.01c
iter:  18 03:52:59  -112.146740c -6.36  -4.11c
iter:  19 03:53:31  -112.146798c -6.70  -4.14c
iter:  20 03:54:04  -112.146676c -6.86  -4.25c
iter:  21 03:54:37  -112.146670c -7.16  -4.49c
iter:  22 03:55:10  -112.146681c -7.30  -4.63c
iter:  23 03:55:42  -112.146702c -7.62c -4.78c

Converged after 23 iterations.

Dipole moment: (0.051030, 0.457063, -0.035036) |e|*Ang

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

Kinetic:       -192.073283
Potential:      +29.267082
External:        +0.000000
XC:             +54.279255
Entropy (-ST):   -2.092791
Local:           -2.573360
--------------------------
Free energy:   -113.193097
Extrapolated:  -112.146702

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46104    1.50562
  0   288     -0.42308    1.35140
  0   289     -0.40009    1.24687
  0   290     -0.38282    1.16423

  1   287     -0.42499    1.35973
  1   288     -0.40909    1.28862
  1   289     -0.37809    1.14111
  1   290     -0.35799    1.04156


Fermi level: -0.34968

No gap

Forces in eV/Ang:
  0 Au    0.11137    0.01580    0.00220
  1 Pd    0.04884   -0.00591    0.02137
  2 Au   -0.00758    0.00671   -0.12010
  3 Pd    0.03197    0.01577    0.03266
  4 Pd   -0.06402    0.00505   -0.06948
  5 Pd   -0.03179   -0.01682   -0.05263
  6 Pd   -0.01666    0.05411    0.12326
  7 Pd   -0.05924   -0.01902    0.09213
  8 Pd    0.02215    0.03986   -0.04760
  9 Pd   -0.00463   -0.03114    0.00694
 10 Au   -0.00549    0.02654   -0.05752
 11 Pd    0.01245   -0.03327   -0.06818
 12 Pd   -0.00285    0.02735    0.11022
 13 Au    0.02642   -0.01601    0.00080
 14 Pd   -0.01813    0.00655    0.03973
 15 Pd    0.02617   -0.00712   -0.02968
 16 Pd    0.05385   -0.02902   -0.05411
 17 Pd    0.06878   -0.04302   -0.11077
 18 Pd    0.06643    0.01883    0.05650
 19 Au    0.03020    0.05568    0.17471
 20 Pd    0.01565   -0.00569    0.07228
 21 Pd   -0.00182   -0.00065    0.05445
 22 Pd   -0.01453    0.01355    0.01744
 23 Pd   -0.02978   -0.00460   -0.00610
 24 Pd    0.02593    0.01507    0.00602
 25 Pd    0.01694   -0.03372    0.00852
 26 Au   -0.03358   -0.01010   -0.10373
 27 Pd   -0.05352    0.00483   -0.01184
 28 Au   -0.02309    0.00107   -0.00093
 29 Pd    0.01158   -0.02909   -0.10233
 30 Au   -0.01374   -0.00533   -0.05649
 31 Pd   -0.04672   -0.02366    0.00427
 32 Pd   -0.01098    0.02869    0.07325
 33 Pd    0.05656   -0.05170   -0.05165
 34 Pd    0.07276   -0.03264   -0.02995
 35 Pd   -0.01365    0.00828    0.10141
 36 Pd   -0.02928   -0.00782    0.01017
 37 Pd   -0.11478    0.05866   -0.02920
 38 Au   -0.09970    0.00191   -0.00867

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.324924    0.008977   10.092846    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128276    2.220542   10.140849    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.622994    3.987737   10.769508    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771310    1.849702   10.905624    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278397    3.648305   11.610013    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462662    1.461331   11.632558    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955374    3.292990   12.528406    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166532    1.131061   12.519013    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677613    2.913462   13.359739    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897387    0.750198   13.363043    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.354709    2.571245   14.160242    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.556381    0.370545   14.180618    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.106401    2.188634   15.000420    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285713    0.019159   15.018594    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791355    1.830995   15.826406    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564810    4.046275   15.832824    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.467089    1.477108   16.654824    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276249    3.658499   16.636658    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.231581    1.126311   17.514633    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.001817    3.292828   17.586377    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928298    0.700368   18.267828    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709798    2.913106   18.250895    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543693    0.377729   19.052789    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362176    2.580612   19.026311    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.843646    4.362417   10.092592    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688105    6.607298   10.057622    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.386016    6.227525   10.781036    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015188    5.827317   11.621630    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766579    5.493874   12.510654    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473944    5.144541   13.357250    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.192714    4.761894   14.165137    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.687644    6.599729   15.023088    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.900738    4.360925   15.016730    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.372688    6.240715   15.821229    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082523    5.855991   16.636059    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.817077    5.501712   17.499338    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481872    5.115475   18.238887    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.099307    4.777354   19.019688    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.940788    6.964504   19.053978    ( 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 03:56:32  -114.593097  -2.04
iter:   2 03:57:05  -131.205029  -1.61  -2.02
iter:   3 03:57:36  -113.653347  -2.08  -1.62
iter:   4 03:58:07  -112.304270  -2.67  -2.22
iter:   5 03:58:39  -112.211490  -3.37  -2.68
iter:   6 03:59:10  -112.213599c -3.82  -2.80
iter:   7 03:59:42  -112.181350c -4.34  -2.86
iter:   8 04:00:13  -112.174147c -4.36  -3.02
iter:   9 04:00:44  -112.172802c -4.65  -3.19
iter:  10 04:01:15  -112.170894c -5.09  -3.30
iter:  11 04:01:47  -112.169985c -5.15  -3.46
iter:  12 04:02:18  -112.172012c -5.44  -3.59
iter:  13 04:02:49  -112.170187c -5.38  -3.49
iter:  14 04:03:20  -112.169712c -5.93  -3.59
iter:  15 04:03:51  -112.169546c -5.82  -3.81
iter:  16 04:04:22  -112.169622c -6.09  -4.01c
iter:  17 04:04:53  -112.169491c -6.49  -4.01c
iter:  18 04:05:24  -112.169333c -6.30  -4.11c
iter:  19 04:05:56  -112.169443c -6.66  -4.21c
iter:  20 04:06:27  -112.169283c -6.76  -4.22c
iter:  21 04:06:58  -112.169290c -7.29  -4.51c
iter:  22 04:07:30  -112.169307c -7.42c -4.69c

Converged after 22 iterations.

Dipole moment: (-0.552573, -0.125956, 0.035827) |e|*Ang

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

Kinetic:       -193.590921
Potential:      +30.472992
External:        +0.000000
XC:             +54.563752
Entropy (-ST):   -2.085341
Local:           -2.572459
--------------------------
Free energy:   -113.211977
Extrapolated:  -112.169307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.46772    1.50892
  0   288     -0.42948    1.35405
  0   289     -0.40669    1.25064
  0   290     -0.38811    1.16177

  1   287     -0.42870    1.35061
  1   288     -0.41196    1.27520
  1   289     -0.38384    1.14093
  1   290     -0.35986    1.02193


Fermi level: -0.35547

No gap

Forces in eV/Ang:
  0 Au    0.10454    0.01772   -0.01314
  1 Pd   -0.03135   -0.06788   -0.03218
  2 Au   -0.09943    0.01530   -0.06211
  3 Pd    0.07815    0.00325    0.02773
  4 Pd   -0.03505   -0.01397    0.04342
  5 Pd   -0.01238   -0.03843    0.02883
  6 Pd   -0.01095    0.01282    0.16132
  7 Pd   -0.02324   -0.02173    0.08842
  8 Pd    0.02302    0.02741   -0.02343
  9 Pd   -0.00894    0.02377    0.03966
 10 Au   -0.01589    0.04081   -0.09328
 11 Pd    0.01512   -0.00485   -0.11452
 12 Pd   -0.01408    0.00048    0.10272
 13 Au    0.06943   -0.05589   -0.02002
 14 Pd    0.00256   -0.03339   -0.06598
 15 Pd    0.08274   -0.02559   -0.12042
 16 Pd    0.09786   -0.06435   -0.12497
 17 Pd    0.08939   -0.04398   -0.10642
 18 Pd   -0.00265   -0.01455   -0.02180
 19 Au   -0.05244    0.11500    0.08426
 20 Pd   -0.04849    0.02807    0.10388
 21 Pd   -0.00101    0.03347    0.12365
 22 Pd    0.07591   -0.00147    0.06879
 23 Pd   -0.00481   -0.02009    0.05775
 24 Pd    0.08021    0.07842   -0.03817
 25 Pd   -0.05416   -0.02433   -0.01355
 26 Au    0.02558    0.02558   -0.02309
 27 Pd   -0.00321    0.05267    0.07157
 28 Au   -0.07953    0.00815    0.08493
 29 Pd    0.06053   -0.05792   -0.07382
 30 Au   -0.08852    0.01224   -0.10869
 31 Pd   -0.07508   -0.05763   -0.06567
 32 Pd   -0.01455    0.10736    0.02312
 33 Pd    0.06482   -0.09741   -0.13730
 34 Pd    0.08437   -0.02001   -0.02191
 35 Pd   -0.09843    0.01588    0.06687
 36 Pd   -0.03012   -0.00547    0.03784
 37 Pd   -0.03702    0.05266    0.02619
 38 Au   -0.11065   -0.00584    0.02248

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.340718    0.011601   10.093573    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.131513    2.216605   10.143996    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617559    3.986331   10.751456    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777229    1.851807   10.910300    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272859    3.646385   11.603512    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458924    1.457443   11.627326    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952795    3.296190   12.545991    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161343    1.130685   12.529229    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679537    2.916185   13.356729    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896595    0.751611   13.367327    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.351464    2.575876   14.150510    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.556186    0.368925   14.170228    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107209    2.189200   15.013926    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.292386    0.015705   15.019467    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790616    1.828737   15.824921    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570644    4.045077   15.824461    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.475564    1.471770   16.645061    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285663    3.652937   16.624596    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.238054    1.127956   17.520387    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.001248    3.303668   17.610278    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927405    0.700108   18.279224    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711016    2.914448   18.261911    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545937    0.378966   19.057068    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359221    2.579995   19.026869    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849159    4.366771   10.091505    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686315    6.604820   10.056168    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.386737    6.228867   10.767429    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.008553    5.829140   11.620628    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.759702    5.494475   12.515673    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478194    5.139917   13.347858    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.186670    4.762606   14.154713    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.681474    6.594761   15.020989    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.901146    4.367805   15.023891    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379491    6.231968   15.809849    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092567    5.852562   16.633889    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.812356    5.503696   17.512676    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478072    5.113829   18.240759    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.086452    4.784814   19.016385    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.926009    6.964378   19.053507    ( 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 04:08:18  -112.374501  -2.57
iter:   2 04:08:49  -113.754406  -2.86  -2.58
iter:   3 04:09:20  -112.252667  -3.17  -2.14
iter:   4 04:09:51  -112.210288  -3.96  -2.83
iter:   5 04:10:23  -112.204720c -4.58  -3.07
iter:   6 04:10:54  -112.202507c -4.57  -3.22
iter:   7 04:11:26  -112.201457c -4.85  -3.36
iter:   8 04:11:57  -112.200994c -5.30  -3.51
iter:   9 04:12:28  -112.203890c -5.36  -3.60
iter:  10 04:13:00  -112.200333c -5.62  -3.42
iter:  11 04:13:31  -112.200275c -5.74  -3.80
iter:  12 04:14:03  -112.200266c -6.28  -3.93
iter:  13 04:14:34  -112.200136c -6.25  -3.98
iter:  14 04:15:06  -112.200060c -6.29  -4.13c
iter:  15 04:15:37  -112.199994c -6.63  -4.27c
iter:  16 04:16:08  -112.200070c -7.06  -4.13c
iter:  17 04:16:40  -112.200004c -7.01  -4.31c
iter:  18 04:17:11  -112.200003c -7.26  -4.48c
iter:  19 04:17:42  -112.200022c -7.39  -4.61c
iter:  20 04:18:14  -112.200023c -7.73c -4.71c

Converged after 20 iterations.

Dipole moment: (-0.155817, -0.165427, 0.039526) |e|*Ang

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

Kinetic:       -195.659300
Potential:      +32.189370
External:        +0.000000
XC:             +54.867521
Entropy (-ST):   -2.078246
Local:           -2.558491
--------------------------
Free energy:   -113.239146
Extrapolated:  -112.200023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47286    1.51003
  0   288     -0.43608    1.36172
  0   289     -0.41240    1.25472
  0   290     -0.39210    1.15762

  1   287     -0.43402    1.35275
  1   288     -0.41594    1.27121
  1   289     -0.38741    1.13467
  1   290     -0.36380    1.01746


Fermi level: -0.36031

No gap

Forces in eV/Ang:
  0 Au    0.03602    0.01411   -0.00435
  1 Pd   -0.00223   -0.02186    0.01799
  2 Au   -0.05480    0.03056   -0.01041
  3 Pd    0.00582    0.00591    0.02328
  4 Pd   -0.01558   -0.01745    0.02185
  5 Pd    0.02462   -0.01127    0.01664
  6 Pd   -0.00174   -0.02528    0.03841
  7 Pd    0.01898   -0.00281    0.03764
  8 Pd   -0.00927    0.03082   -0.01328
  9 Pd   -0.01654    0.00260    0.01016
 10 Au    0.01090   -0.03697   -0.05473
 11 Pd    0.01942    0.02111   -0.08571
 12 Pd   -0.00172    0.01663    0.07412
 13 Au   -0.00960   -0.00440   -0.01911
 14 Pd    0.01576   -0.01423    0.00825
 15 Pd    0.03660   -0.02841   -0.03066
 16 Pd    0.03187   -0.03398   -0.06147
 17 Pd    0.04034   -0.01726   -0.01621
 18 Pd   -0.01787   -0.01131   -0.01824
 19 Au   -0.01756    0.03946    0.03123
 20 Pd   -0.00997    0.01870    0.01589
 21 Pd    0.00430    0.00426    0.02970
 22 Pd    0.02815    0.00024   -0.01383
 23 Pd    0.00960   -0.00074    0.01500
 24 Pd    0.02627    0.03508    0.00506
 25 Pd   -0.00988    0.00075    0.02617
 26 Au   -0.01021   -0.00887   -0.00260
 27 Pd    0.03749    0.03001    0.03819
 28 Au   -0.01462   -0.01365    0.02474
 29 Pd   -0.00848   -0.00237   -0.10407
 30 Au   -0.02654    0.01947   -0.05451
 31 Pd    0.02116   -0.03995   -0.00131
 32 Pd   -0.01501    0.02516    0.04308
 33 Pd    0.01082   -0.02227   -0.04161
 34 Pd    0.01768   -0.00674   -0.02969
 35 Pd   -0.03663    0.00316    0.02221
 36 Pd   -0.02027   -0.00487   -0.02420
 37 Pd   -0.03226    0.02189    0.03322
 38 Au   -0.06837    0.00688    0.04510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.352831    0.014844   10.094214    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135185    2.213710   10.150938    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.610143    3.988864   10.739118    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778590    1.854161   10.915965    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268310    3.642854   11.599650    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460417    1.454682   11.624358    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951079    3.293868   12.556828    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161641    1.131299   12.537912    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678313    2.921268   13.353904    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893972    0.752238   13.370308    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.351263    2.571791   14.139571    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557976    0.371317   14.155300    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.108446    2.191913   15.029982    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.292619    0.015245   15.018388    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792405    1.826421   15.828055    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576393    4.041239   15.819528    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481770    1.465877   16.634810    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294266    3.648406   16.618737    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.240343    1.128235   17.523146    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.000661    3.312054   17.628984    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.927649    0.701236   18.284992    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712752    2.914417   18.268525    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548097    0.380003   19.054694    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358689    2.580482   19.026523    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853202    4.371355   10.093361    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686091    6.604462   10.059542    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.384735    6.227400   10.757767    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009274    5.832326   11.621811    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.756159    5.492467   12.519127    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477159    5.139045   13.329189    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.182427    4.765511   14.144021    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.683931    6.587856   15.022503    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.900140    4.371376   15.034502    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382840    6.226942   15.801831    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.098510    5.850047   16.629059    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.808296    5.504914   17.522751    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473712    5.112068   18.236548    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.073743    4.791048   19.017439    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.910102    6.965605   19.058771    ( 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 04:19:02  -112.585090  -2.69
iter:   2 04:19:33  -118.426934  -2.29  -2.39
iter:   3 04:20:05  -112.500147  -2.76  -1.86
iter:   4 04:20:37  -112.230645  -3.45  -2.56
iter:   5 04:21:08  -112.220982c -4.06  -3.08
iter:   6 04:21:40  -112.218100c -4.94  -3.16
iter:   7 04:22:12  -112.215550c -4.87  -3.33
iter:   8 04:22:44  -112.214924c -5.11  -3.53
iter:   9 04:23:15  -112.214781c -5.57  -3.63
iter:  10 04:23:46  -112.214219c -5.85  -3.76
iter:  11 04:24:18  -112.214093c -6.08  -3.86
iter:  12 04:24:49  -112.214115c -5.82  -3.95
iter:  13 04:25:21  -112.213991c -6.45  -3.98
iter:  14 04:25:52  -112.213919c -6.54  -4.13c
iter:  15 04:26:24  -112.213804c -6.58  -4.31c
iter:  16 04:26:55  -112.213864c -7.22  -4.49c
iter:  17 04:27:26  -112.213839c -7.55c -4.51c

Converged after 17 iterations.

Dipole moment: (-0.355803, -0.390152, 0.064468) |e|*Ang

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

Kinetic:       -195.933002
Potential:      +32.355088
External:        +0.000000
XC:             +54.949366
Entropy (-ST):   -2.072607
Local:           -2.548987
--------------------------
Free energy:   -113.250142
Extrapolated:  -112.213839

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.47595    1.50955
  0   288     -0.44074    1.36796
  0   289     -0.41698    1.26107
  0   290     -0.39472    1.15472

  1   287     -0.43792    1.35573
  1   288     -0.41895    1.27023
  1   289     -0.38946    1.12896
  1   290     -0.36552    1.00996


Fermi level: -0.36353

No gap

Forces in eV/Ang:
  0 Au   -0.00835    0.01089    0.00394
  1 Pd    0.00482    0.00927    0.01654
  2 Au   -0.00232   -0.00609    0.01473
  3 Pd   -0.00179   -0.00440    0.01208
  4 Pd    0.00180    0.00066    0.00245
  5 Pd    0.01246    0.01186   -0.01265
  6 Pd   -0.00312   -0.00623   -0.00196
  7 Pd    0.03559   -0.00824    0.00224
  8 Pd   -0.00911    0.00766    0.01047
  9 Pd   -0.00866    0.00467    0.01614
 10 Au    0.01683    0.01653   -0.00639
 11 Pd   -0.01535    0.00965   -0.03954
 12 Pd    0.00809    0.00207    0.01460
 13 Au    0.01296   -0.00582   -0.01167
 14 Pd    0.01611    0.00212    0.01132
 15 Pd    0.01851   -0.02453   -0.01321
 16 Pd   -0.00718    0.00516   -0.00490
 17 Pd   -0.00768    0.01116    0.00982
 18 Pd   -0.02171   -0.02704    0.00653
 19 Au   -0.00546   -0.00580    0.02045
 20 Pd   -0.00320    0.01082   -0.01567
 21 Pd    0.00403   -0.00363   -0.01346
 22 Pd   -0.00616   -0.00002   -0.04591
 23 Pd    0.01071    0.00386   -0.01180
 24 Pd   -0.01718    0.00391    0.01211
 25 Pd    0.00735    0.01666    0.02320
 26 Au    0.01465   -0.00807    0.00601
 27 Pd    0.03018    0.00313    0.00306
 28 Au   -0.01445   -0.00335    0.02147
 29 Pd    0.00119   -0.00340   -0.04441
 30 Au   -0.01740   -0.00600   -0.00977
 31 Pd    0.01885   -0.01497    0.00838
 32 Pd   -0.00560   -0.01467    0.01455
 33 Pd   -0.00063   -0.00103   -0.02175
 34 Pd   -0.02227    0.00376    0.00992
 35 Pd   -0.00927    0.01005    0.00564
 36 Pd   -0.00844    0.00021   -0.03881
 37 Pd   -0.00958    0.00515    0.02189
 38 Au   -0.02401    0.00340    0.02223

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.161    12.160   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     61.957    61.957   1.3% ||
Hamiltonian:                                 9.720     0.054   0.0% |
 Atomic:                                     1.456     0.461   0.0% |
  XC Correction:                             0.995     0.995   0.0% |
 Calculate atomic Hamiltonians:              4.717     4.717   0.1% |
 Communicate:                                0.013     0.013   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.037     0.037   0.0% |
 XC 3D grid:                                 3.443     3.443   0.1% |
LCAO initialization:                        48.334     0.379   0.0% |
 LCAO eigensolver:                           4.321     0.001   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.027     0.027   0.0% |
  Distribute overlap matrix:                 0.407     0.407   0.0% |
  Orbital Layouts:                           0.283     0.283   0.0% |
  Potential matrix:                          3.530     3.530   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              42.577    42.577   0.9% |
 Set positions (LCAO WFS):                   1.057     0.237   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.526     0.526   0.0% |
  ST tci:                                    0.226     0.226   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.364     0.364   0.0% |
Redistribute:                                0.020     0.020   0.0% |
SCF-cycle:                                4691.691    36.557   0.8% |
 Davidson:                                4069.782   822.602  17.0% |------|
  Apply H:                                 400.199   392.463   8.1% |--|
   HMM T:                                    7.736     7.736   0.2% |
  Subspace diag:                           682.917     0.030   0.0% |
   calc_h_matrix:                          491.522   106.268   2.2% ||
    Apply H:                               385.254   377.742   7.8% |--|
     HMM T:                                  7.512     7.512   0.2% |
   diagonalize:                             15.446    15.446   0.3% |
   rotate_psi:                             175.918   175.918   3.6% ||
  calc. matrices:                         1461.852   677.702  14.0% |-----|
   Apply H:                                784.150   768.804  15.9% |-----|
    HMM T:                                  15.346    15.346   0.3% |
  diagonalize:                             354.679   354.679   7.3% |--|
  rotate_psi:                              347.533   347.533   7.2% |--|
 Density:                                  342.365     0.006   0.0% |
  Atomic density matrices:                   1.350     1.350   0.0% |
  Mix:                                     143.829   143.829   3.0% ||
  Multipole moments:                         0.113     0.113   0.0% |
  Pseudo density:                          197.067   197.061   4.1% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              228.306     1.324   0.0% |
  Atomic:                                   35.447    12.881   0.3% |
   XC Correction:                           22.566    22.566   0.5% |
  Calculate atomic Hamiltonians:           111.782   111.782   2.3% ||
  Communicate:                               0.300     0.300   0.0% |
  Poisson:                                   0.795     0.795   0.0% |
  XC 3D grid:                               78.657    78.657   1.6% ||
 Orthonormalize:                            14.682     0.002   0.0% |
  calc_s_matrix:                             2.173     2.173   0.0% |
  inverse-cholesky:                          0.271     0.271   0.0% |
  projections:                               8.420     8.420   0.2% |
  rotate_psi_s:                              3.815     3.815   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      25.955    25.955   0.5% |
-------------------------------------------------------------------
Total:                                              4850.203 100.0%

Memory usage: 948.13 MiB
Date: Mon Mar 27 04:27:36 2023
