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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 02:22:17 2023
Arch:   x86_64
Pid:    1184
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: -8249978.888572

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: 174.70 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   APd                         
              Pd             Pd    Pd          
              Pd      Pd     Au                
        Pd             Pd             Au       
                APd             Pd             
           Pd             Au                   
                   PPd    Pd                   
              Pd    Au       Pd    Pd          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PAu             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 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 Au     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 Pd     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 Au     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 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 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    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)

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 02:23:59  -140.888375
iter:   2 02:24:36  -132.695795  -1.32  -1.20
iter:   3 02:25:12  -146.399684  -1.40  -1.26
iter:   4 02:25:48  -125.217286  -1.38  -1.21
iter:   5 02:26:24  -116.804811  -0.69  -1.34
iter:   6 02:27:00  -112.803550  -1.73  -1.70
iter:   7 02:27:37  -111.442853  -2.22  -1.79
iter:   8 02:28:11  -110.951070  -2.03  -1.84
iter:   9 02:28:47  -109.625181  -2.61  -1.91
iter:  10 02:29:23  -109.219535  -2.48  -1.99
iter:  11 02:30:00  -109.057430  -2.73  -2.08
iter:  12 02:30:35  -108.991055c -3.07  -2.16
iter:  13 02:31:11  -109.123433c -3.15  -2.23
iter:  14 02:31:48  -109.357417  -3.10  -2.28
iter:  15 02:32:25  -108.866290  -3.20  -2.27
iter:  16 02:33:00  -108.801099  -3.52  -2.51
iter:  17 02:33:36  -108.768057c -3.86  -2.72
iter:  18 02:34:13  -108.760506c -4.03  -2.88
iter:  19 02:34:51  -108.764348c -4.16  -3.04
iter:  20 02:35:25  -108.765237c -4.44  -3.05
iter:  21 02:36:01  -108.756516c -4.66  -2.99
iter:  22 02:36:37  -108.756452c -4.87  -3.28
iter:  23 02:37:14  -108.755800c -5.00  -3.35
iter:  24 02:37:52  -108.755851c -5.53  -3.52
iter:  25 02:38:28  -108.755976c -5.66  -3.61
iter:  26 02:39:06  -108.756279c -5.82  -3.71
iter:  27 02:39:43  -108.756064c -5.65  -3.55
iter:  28 02:40:19  -108.755859c -6.34  -3.87
iter:  29 02:40:57  -108.755681c -6.47  -4.05c
iter:  30 02:41:34  -108.755533c -6.54  -4.24c
iter:  31 02:42:12  -108.755447c -6.77  -4.34c
iter:  32 02:42:50  -108.755657c -7.07  -4.35c
iter:  33 02:43:27  -108.755453c -7.37  -4.28c
iter:  34 02:44:04  -108.755485c -7.60c -4.50c

Converged after 34 iterations.

Dipole moment: (0.630549, 0.414241, 0.012765) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -177.825551
Potential:      +18.715413
External:        +0.000000
XC:             +54.108703
Entropy (-ST):   -2.087671
Local:           -2.710215
--------------------------
Free energy:   -109.799320
Extrapolated:  -108.755485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51095    1.44718
  0   283     -0.47370    1.28668
  0   284     -0.45973    1.22136
  0   285     -0.40631    0.95799

  1   282     -0.48794    1.35059
  1   283     -0.47420    1.28897
  1   284     -0.44302    1.14058
  1   285     -0.41263    0.98958


Fermi level: -0.41471

No gap

Forces in eV/Ang:
  0 Au    0.23307   -0.06716    0.05786
  1 Pd    0.20849    0.09699    0.38809
  2 Pd   -0.02987    0.21403    0.07234
  3 Pd   -0.16589    0.10771    0.07061
  4 Pd   -0.00192    0.07954   -0.31818
  5 Au   -0.19727    0.07121   -0.55498
  6 Pd    0.03093   -0.08848   -0.13679
  7 Pd    0.17967    0.15123   -0.04803
  8 Pd   -0.11489   -0.02674   -0.06533
  9 Pd    0.06512    0.03191   -0.09873
 10 Pd    0.00231    0.04077    0.10340
 11 Pd   -0.24723    0.07717    0.06686
 12 Pd    0.02870    0.00660   -0.25722
 13 Au   -0.06655    0.22060   -0.00162
 14 Pd    0.08859   -0.10369   -0.13461
 15 Au   -0.03721   -0.31967   -0.18517
 16 Pd    0.02829   -0.10002    0.15488
 17 Pd    0.18613   -0.15231    0.16171
 18 Pd   -0.10293    0.03327    0.45040
 19 Au    0.02908    0.04067    0.65306
 20 Pd    0.03268    0.03409    0.06735
 21 Pd    0.02120   -0.26596    0.11192
 22 Pd    0.12491    0.12384   -0.28978
 23 Pd   -0.10852   -0.10271   -0.37570
 24 Pd   -0.00739   -0.14447    0.29005
 25 Pd    0.15634   -0.03476    0.15799
 26 Pd   -0.21988   -0.07814    0.03550
 27 Pd   -0.11266   -0.31865   -0.36450
 28 Pd    0.06789   -0.17274   -0.26036
 29 Pd    0.02936    0.02468   -0.29719
 30 Au   -0.13666   -0.17274   -0.06626
 31 Au    0.10886    0.17932   -0.02925
 32 Pd    0.00458   -0.18691   -0.14098
 33 Pd    0.23612    0.29552   -0.02903
 34 Pd    0.07424    0.23952    0.47513
 35 Pd   -0.15868    0.11812    0.19885
 36 Au    0.00503    0.17895    0.60218
 37 Pd   -0.23182   -0.03186   -0.47124

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.302956   -0.006716   10.074800    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095330    2.207911   10.107822    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584413    4.051458   10.895473    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775978    1.842614   10.895300    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279457    3.671641   11.675646    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465089    1.472596   11.651966    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974990    3.288469   12.513011    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.195032    1.114229   12.521887    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678495    2.928275   13.339381    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901663    0.735928   13.336042    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382463    2.568658   14.175480    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.562677    0.374086   14.171826    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077351    2.198872   14.958643    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.272994    0.022060   14.984204    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801426    1.821475   15.790129    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.583679    3.998088   15.785074    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487645    1.455473   16.638304    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298262    3.648456   16.638987    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166772    1.102433   17.487082    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.974806    3.301385   17.507347    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898419    0.736147   18.268001    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692104    2.904353   18.272459    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599891    0.378753   19.051514    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371381    2.554310   19.042922    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868575    4.381977   10.098019    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679781    6.591160   10.084813    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360244    6.220454   10.891789    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.063216    5.830034   11.671014    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.773519    5.478256   12.500654    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487753    5.131630   13.316196    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.163399    4.745518   14.158514    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.675033    6.612568   14.981440    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869772    4.377733   14.970268    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.405845    6.257819   15.800688    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081905    5.885851   16.670329    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.750862    5.507342   17.461926    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.485319    5.147056   18.321484    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.153883    4.759607   19.033368    ( 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 02:45:09  -116.350815  -1.43
iter:   2 02:45:47  -151.283441  -1.13  -1.78
iter:   3 02:46:26  -112.843348  -1.68  -1.40
iter:   4 02:47:06  -109.816227  -2.21  -2.02
iter:   5 02:47:44  -109.266605  -2.81  -2.28
iter:   6 02:48:23  -109.291282  -3.25  -2.45
iter:   7 02:49:01  -109.062440c -3.24  -2.42
iter:   8 02:49:39  -109.046353c -3.95  -2.71
iter:   9 02:50:17  -109.027353c -3.78  -2.79
iter:  10 02:50:55  -109.022713c -4.06  -2.93
iter:  11 02:51:32  -109.021479c -4.73  -3.05
iter:  12 02:52:12  -109.037140c -4.31  -3.11
iter:  13 02:52:50  -109.019715c -4.86  -2.96
iter:  14 02:53:28  -109.018443c -4.92  -3.30
iter:  15 02:54:06  -109.018423c -5.29  -3.45
iter:  16 02:54:43  -109.017748c -5.25  -3.53
iter:  17 02:55:21  -109.017401c -5.45  -3.69
iter:  18 02:56:00  -109.017569c -5.81  -3.79
iter:  19 02:56:37  -109.017436c -6.10  -3.80
iter:  20 02:57:16  -109.017493c -5.96  -3.70
iter:  21 02:57:54  -109.017133c -6.16  -3.88
iter:  22 02:58:34  -109.017067c -6.60  -4.19c
iter:  23 02:59:12  -109.017021c -6.80  -4.31c
iter:  24 02:59:49  -109.017062c -6.96  -4.44c
iter:  25 03:00:28  -109.017100c -7.28  -4.62c
iter:  26 03:01:07  -109.017058c -7.29  -4.64c
iter:  27 03:01:46  -109.017126c -7.61c -4.55c

Converged after 27 iterations.

Dipole moment: (0.044054, 0.110167, 0.035637) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -183.996824
Potential:      +23.963343
External:        +0.000000
XC:             +54.769722
Entropy (-ST):   -2.085297
Local:           -2.710718
--------------------------
Free energy:   -110.059774
Extrapolated:  -109.017126

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51773    1.43677
  0   283     -0.48071    1.27579
  0   284     -0.46819    1.21703
  0   285     -0.41626    0.96089

  1   282     -0.48674    1.30343
  1   283     -0.47739    1.26043
  1   284     -0.44926    1.12523
  1   285     -0.41491    0.95418


Fermi level: -0.42408

No gap

Forces in eV/Ang:
  0 Au    0.23330   -0.03918    0.05028
  1 Pd    0.09782    0.03405    0.14785
  2 Pd    0.00059    0.04414   -0.04746
  3 Pd   -0.02635    0.02688   -0.01321
  4 Pd   -0.05681   -0.02814   -0.22060
  5 Au   -0.04111   -0.02570   -0.24410
  6 Pd   -0.03033    0.03858    0.06415
  7 Pd   -0.10663    0.00302    0.00606
  8 Pd    0.02142   -0.04072   -0.11545
  9 Pd   -0.01127    0.00026   -0.02305
 10 Pd   -0.05816   -0.04265   -0.12397
 11 Pd    0.05517    0.02619   -0.13372
 12 Pd    0.07650    0.02706    0.05771
 13 Au   -0.04488   -0.09711   -0.03958
 14 Pd   -0.07956    0.03427    0.03085
 15 Au    0.07442    0.14311    0.13304
 16 Pd    0.06739   -0.00972   -0.05367
 17 Pd    0.03496    0.01578   -0.04568
 18 Pd    0.07447   -0.01361    0.23813
 19 Au    0.12921   -0.04710    0.25381
 20 Pd   -0.00899   -0.04524    0.05322
 21 Pd    0.00886   -0.01829    0.01569
 22 Pd    0.02946    0.05597   -0.05114
 23 Pd   -0.08469   -0.03781   -0.14064
 24 Pd    0.02151   -0.06566    0.05488
 25 Pd    0.07659   -0.02318    0.02218
 26 Pd   -0.04297    0.02532   -0.04659
 27 Pd   -0.12683   -0.01884   -0.12249
 28 Pd   -0.06862    0.03547    0.03801
 29 Pd   -0.01184   -0.01392   -0.01780
 30 Au    0.03967    0.07628    0.01478
 31 Au   -0.03426   -0.06970    0.04180
 32 Pd   -0.07884    0.03761    0.04321
 33 Pd    0.00797   -0.11923    0.05761
 34 Pd    0.16146    0.03984    0.09615
 35 Pd    0.05180   -0.00614    0.04667
 36 Au   -0.17505    0.09137    0.13935
 37 Pd   -0.17154    0.00639   -0.16243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.336976   -0.013062   10.082304    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112098    2.214300   10.134815    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583810    4.061735   10.891259    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768981    1.848361   10.895268    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272412    3.669971   11.641268    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.455564    1.471038   11.609340    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971951    3.291224   12.517824    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185952    1.118019   12.521548    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678538    2.922652   13.323676    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901746    0.736682   13.330970    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375347    2.564324   14.162539    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563888    0.379057   14.156857    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087428    2.202355   14.959942    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.265959    0.015077   14.979289    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793623    1.823355   15.790889    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.592010    4.008501   15.797284    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496589    1.452014   16.635190    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306777    3.646958   16.637012    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173623    1.101507   17.526608    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991387    3.296499   17.553386    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898050    0.731342   18.276082    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693676    2.896087   18.276922    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606345    0.388449   19.038662    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358492    2.547329   19.017098    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871059    4.370619   10.111339    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692753    6.587517   10.091117    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.349980    6.221808   10.886850    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.045039    5.820511   11.647680    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766596    5.478724   12.499454    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486957    5.130472   13.307286    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.165199    4.751015   14.158838    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.673270    6.608030   14.985930    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860160    4.378144   14.972407    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.412163    6.249804   15.807132    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103482    5.896174   16.692917    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.753659    5.509255   17.472172    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.463860    5.162361   18.352267    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127503    4.759674   19.002700    ( 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 03:02:43  -111.227791  -1.93
iter:   2 03:03:22  -119.938786  -1.75  -2.05
iter:   3 03:04:01  -110.426826  -2.14  -1.74
iter:   4 03:04:37  -109.276344  -2.88  -2.20
iter:   5 03:05:15  -109.140909  -3.37  -2.62
iter:   6 03:05:55  -109.118308c -3.95  -2.81
iter:   7 03:06:34  -109.112231c -4.45  -2.99
iter:   8 03:07:11  -109.106785c -4.21  -3.08
iter:   9 03:07:49  -109.107722c -4.72  -3.27
iter:  10 03:08:28  -109.107145c -5.13  -3.31
iter:  11 03:09:06  -109.106018c -5.36  -3.32
iter:  12 03:09:44  -109.105077c -4.99  -3.48
iter:  13 03:10:22  -109.104943c -5.67  -3.59
iter:  14 03:11:02  -109.104716c -5.96  -3.71
iter:  15 03:11:41  -109.104503c -5.75  -3.81
iter:  16 03:12:18  -109.104511c -6.08  -4.09c
iter:  17 03:12:56  -109.104420c -6.67  -4.19c
iter:  18 03:13:35  -109.104526c -6.83  -4.13c
iter:  19 03:14:13  -109.104488c -7.07  -4.22c
iter:  20 03:14:52  -109.104447c -6.95  -4.31c
iter:  21 03:15:29  -109.104456c -7.16  -4.41c
iter:  22 03:16:07  -109.104476c -7.32  -4.54c
iter:  23 03:16:45  -109.104484c -7.45c -4.72c

Converged after 23 iterations.

Dipole moment: (-0.283254, 0.548633, -0.023376) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -185.936973
Potential:      +25.472159
External:        +0.000000
XC:             +55.099255
Entropy (-ST):   -2.075544
Local:           -2.701152
--------------------------
Free energy:   -110.142256
Extrapolated:  -109.104484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52477    1.42682
  0   283     -0.48891    1.26984
  0   284     -0.47935    1.22497
  0   285     -0.42538    0.95908

  1   282     -0.49137    1.28121
  1   283     -0.48429    1.24830
  1   284     -0.45407    1.10213
  1   285     -0.42194    0.94193


Fermi level: -0.43357

No gap

Forces in eV/Ang:
  0 Au    0.17298   -0.02927    0.00381
  1 Pd    0.02978   -0.01062    0.01668
  2 Pd   -0.00332   -0.01948   -0.06113
  3 Pd    0.03649   -0.01560   -0.03304
  4 Pd   -0.05651   -0.02529   -0.07804
  5 Au    0.01879   -0.04013   -0.15738
  6 Pd   -0.05393    0.05889    0.13070
  7 Pd   -0.11374   -0.01368    0.06603
  8 Pd    0.03937    0.02566    0.01598
  9 Pd   -0.04863   -0.00372    0.04956
 10 Pd   -0.01101    0.01157   -0.10406
 11 Pd    0.03104    0.00605   -0.08151
 12 Pd   -0.03541   -0.02741    0.12002
 13 Au    0.04056   -0.00231    0.00569
 14 Pd    0.01784    0.02865    0.02702
 15 Au    0.01839    0.02676    0.04221
 16 Pd    0.01473   -0.00076   -0.17046
 17 Pd    0.04388    0.00219   -0.10724
 18 Pd    0.09552    0.00073    0.06222
 19 Au    0.03435   -0.00898    0.09151
 20 Pd    0.01544   -0.04066    0.03780
 21 Pd    0.01493    0.03254   -0.01166
 22 Pd   -0.02871   -0.02205    0.00885
 23 Pd   -0.04788    0.04308   -0.02686
 24 Pd    0.03295    0.00021   -0.01054
 25 Pd    0.02633   -0.00701   -0.00332
 26 Pd    0.02154    0.03970   -0.06308
 27 Pd   -0.08702    0.03119   -0.04871
 28 Pd   -0.06075    0.05598    0.07524
 29 Pd    0.00346   -0.01514    0.04922
 30 Au   -0.04149    0.01598   -0.03269
 31 Au   -0.05509   -0.02478    0.01912
 32 Pd    0.01820    0.01285    0.10626
 33 Pd    0.00224   -0.06796    0.01921
 34 Pd    0.11200   -0.02125   -0.01715
 35 Pd    0.04879   -0.03980    0.04424
 36 Au   -0.12017    0.03435    0.06072
 37 Pd   -0.12850    0.01308   -0.02402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.382832   -0.021518   10.086964    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.127247    2.216803   10.154996    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582535    4.066320   10.880804    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.769291    1.849967   10.891060    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260324    3.666486   11.609245    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.451451    1.465062   11.557199    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962470    3.300449   12.538736    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166725    1.119839   12.531312    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.683054    2.924047   13.318712    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894972    0.736911   13.335286    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370666    2.565074   14.142039    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565374    0.383349   14.138573    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086324    2.199464   14.975708    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268535    0.015424   14.978155    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794738    1.827076   15.793379    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.597818    4.011910   15.806135    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503128    1.448829   16.608837    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320436    3.644207   16.621477    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190234    1.101787   17.560355    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.004268    3.293692   17.597874    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900930    0.723334   18.286638    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697089    2.893599   18.278704    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606401    0.390905   19.030056    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343646    2.549745   18.995951    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877298    4.363605   10.119868    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.704925    6.584311   10.095763    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.345639    6.227518   10.875179    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.021608    5.816425   11.624207    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.755012    5.485159   12.506888    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.487668    5.127947   13.306722    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.156993    4.753050   14.152597    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.665402    6.605075   14.990401    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.859213    4.377340   14.988190    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.418991    6.240320   15.812428    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.131734    5.900907   16.707226    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.760121    5.505530   17.486812    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.435628    5.177164   18.384641    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.092024    4.761299   18.978454    ( 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 03:17:43  -110.018486  -1.97
iter:   2 03:18:21  -111.602960  -2.23  -2.22
iter:   3 03:18:54  -110.564000  -2.50  -2.05
iter:   4 03:19:29  -109.195941  -3.27  -2.17
iter:   5 03:20:08  -109.176644  -3.70  -2.88
iter:   6 03:20:46  -109.170409c -4.29  -2.94
iter:   7 03:21:22  -109.164547c -4.45  -3.04
iter:   8 03:22:01  -109.163182c -4.41  -3.17
iter:   9 03:22:38  -109.162174c -4.91  -3.30
iter:  10 03:23:14  -109.161740c -5.15  -3.34
iter:  11 03:23:52  -109.160570c -5.09  -3.45
iter:  12 03:24:29  -109.160377c -5.57  -3.71
iter:  13 03:25:08  -109.160483c -5.84  -3.73
iter:  14 03:25:45  -109.160349c -5.92  -3.85
iter:  15 03:26:21  -109.160610c -6.01  -3.95
iter:  16 03:26:59  -109.160239c -6.43  -3.88
iter:  17 03:27:38  -109.160197c -6.67  -4.03c
iter:  18 03:28:13  -109.160213c -6.85  -4.08c
iter:  19 03:28:52  -109.160035c -6.45  -4.13c
iter:  20 03:29:30  -109.160062c -6.90  -4.22c
iter:  21 03:30:08  -109.160061c -7.10  -4.41c
iter:  22 03:30:45  -109.160131c -7.26  -4.52c
iter:  23 03:31:22  -109.160112c -7.37  -4.61c
iter:  24 03:32:00  -109.160104c -7.90c -4.95c

Converged after 24 iterations.

Dipole moment: (-0.119028, 0.743265, -0.051875) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.357992
Potential:      +27.390592
External:        +0.000000
XC:             +55.530948
Entropy (-ST):   -2.061379
Local:           -2.692962
--------------------------
Free energy:   -110.190793
Extrapolated:  -109.160104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53876    1.43044
  0   283     -0.50385    1.27833
  0   284     -0.48977    1.21221
  0   285     -0.43958    0.96454

  1   282     -0.50278    1.27340
  1   283     -0.49603    1.24189
  1   284     -0.46223    1.07764
  1   285     -0.43315    0.93247


Fermi level: -0.44667

No gap

Forces in eV/Ang:
  0 Au    0.06640   -0.01654   -0.04566
  1 Pd   -0.00136   -0.01807   -0.01782
  2 Pd   -0.01657   -0.03076   -0.01676
  3 Pd    0.02939   -0.00905    0.01887
  4 Pd   -0.03283   -0.01464    0.00121
  5 Au    0.04643   -0.02355   -0.06492
  6 Pd   -0.01750    0.01286    0.06963
  7 Pd   -0.04023    0.00104    0.02663
  8 Pd    0.01225    0.02900    0.00236
  9 Pd   -0.03834    0.01996    0.04175
 10 Pd   -0.00783    0.01636   -0.08485
 11 Pd    0.01117   -0.01566   -0.06276
 12 Pd   -0.02984    0.00261    0.10477
 13 Au   -0.01325   -0.03278    0.02556
 14 Pd    0.01297   -0.02995    0.03263
 15 Au    0.02831    0.01092    0.01174
 16 Pd    0.00809   -0.01153   -0.07766
 17 Pd   -0.00193   -0.00246   -0.05274
 18 Pd    0.03107    0.02170   -0.01797
 19 Au   -0.04179    0.01817   -0.00502
 20 Pd    0.03469   -0.00127    0.00028
 21 Pd    0.01856    0.01725   -0.01864
 22 Pd   -0.02187   -0.03759   -0.01033
 23 Pd   -0.01184    0.05024   -0.01256
 24 Pd    0.02095    0.01342    0.00194
 25 Pd    0.02362    0.01402    0.01975
 26 Pd    0.01745    0.01934   -0.03406
 27 Pd   -0.01079    0.03186    0.00862
 28 Pd   -0.02339    0.00958    0.03529
 29 Pd   -0.03235    0.03001    0.01496
 30 Au    0.02161    0.03684   -0.04030
 31 Au    0.03401   -0.01217    0.05209
 32 Pd    0.00145   -0.00708    0.09870
 33 Pd   -0.01850   -0.01487    0.00280
 34 Pd    0.01037   -0.02252   -0.07679
 35 Pd    0.02537   -0.03329    0.03819
 36 Au   -0.03838   -0.02932   -0.00769
 37 Pd   -0.05775    0.00948    0.04463

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.407437   -0.026771   10.082868    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133444    2.216094   10.162124    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579747    4.065338   10.875990    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771793    1.850280   10.893067    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252230    3.663852   11.596613    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.454879    1.460619   11.528857    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957723    3.304196   12.552952    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156620    1.121554   12.536888    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685220    2.927549   13.315692    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888481    0.739966   13.340932    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367677    2.567155   14.124641    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566255    0.383101   14.124302    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083333    2.199652   14.992662    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266086    0.011113   14.980826    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796220    1.823503   15.797918    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.603881    4.013989   15.810372    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506931    1.445639   16.592604    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325097    3.642370   16.611253    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198573    1.104892   17.572298    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.003515    3.295171   17.615723    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906475    0.720953   18.290319    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700704    2.893183   18.277588    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604765    0.388018   19.023793    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336631    2.555892   18.984606    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881847    4.361838   10.125012    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.713213    6.584932   10.101036    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.344806    6.231263   10.867441    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.012170    5.817280   11.615642    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.748675    5.487163   12.512059    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483382    5.131516   13.306189    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.157769    4.758484   14.145376    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.668662    6.603004   14.999022    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.858032    4.375370   15.004950    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.419811    6.236542   15.814649    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142420    5.901222   16.704749    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.764672    5.500883   17.497520    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.421448    5.179095   18.397320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.071859    4.762831   18.973302    ( 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 03:32:55  -109.327110  -2.51
iter:   2 03:33:32  -110.165567  -2.93  -2.62
iter:   3 03:34:10  -109.296307  -3.18  -2.23
iter:   4 03:34:48  -109.183396  -3.96  -2.65
iter:   5 03:35:25  -109.180977c -4.49  -3.19
iter:   6 03:36:02  -109.179169c -4.77  -3.25
iter:   7 03:36:39  -109.177897c -4.74  -3.37
iter:   8 03:37:17  -109.177341c -5.28  -3.56
iter:   9 03:37:55  -109.177006c -5.39  -3.66
iter:  10 03:38:32  -109.176772c -5.62  -3.84
iter:  11 03:39:11  -109.177063c -5.99  -3.87
iter:  12 03:39:49  -109.176869c -6.20  -3.93
iter:  13 03:40:26  -109.176811c -6.47  -4.11c
iter:  14 03:41:04  -109.176816c -6.42  -4.19c
iter:  15 03:41:40  -109.176739c -6.67  -4.31c
iter:  16 03:42:18  -109.176745c -7.03  -4.37c
iter:  17 03:42:56  -109.176677c -7.12  -4.42c
iter:  18 03:43:34  -109.176730c -7.27  -4.29c
iter:  19 03:44:11  -109.176737c -7.73c -4.56c

Converged after 19 iterations.

Dipole moment: (-0.298002, 1.154269, -0.101546) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -189.237985
Potential:      +28.083503
External:        +0.000000
XC:             +55.684245
Entropy (-ST):   -2.053724
Local:           -2.679639
--------------------------
Free energy:   -110.203600
Extrapolated:  -109.176737

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54589    1.43619
  0   283     -0.51200    1.28950
  0   284     -0.49170    1.19406
  0   285     -0.44633    0.96970

  1   282     -0.50898    1.27563
  1   283     -0.50089    1.23783
  1   284     -0.46629    1.06940
  1   285     -0.43781    0.92723


Fermi level: -0.45239

No gap

Forces in eV/Ang:
  0 Au    0.01340   -0.01637   -0.04190
  1 Pd   -0.00282   -0.00439   -0.00761
  2 Pd   -0.00644   -0.01399    0.00916
  3 Pd    0.00482    0.00065    0.03573
  4 Pd    0.00488    0.01212    0.03260
  5 Au    0.03984   -0.01713   -0.02264
  6 Pd    0.00124   -0.01679    0.00774
  7 Pd    0.01419   -0.00621    0.00479
  8 Pd   -0.00506    0.00953    0.02392
  9 Pd   -0.02458    0.02324    0.03368
 10 Pd    0.00216    0.01603   -0.02606
 11 Pd   -0.01341    0.00848   -0.03264
 12 Pd   -0.02572   -0.01283    0.03450
 13 Au    0.03926    0.00276    0.00381
 14 Pd    0.02612   -0.00367    0.00351
 15 Au    0.00728   -0.02887   -0.02217
 16 Pd   -0.00592    0.00419   -0.00760
 17 Pd   -0.02201    0.01518   -0.01540
 18 Pd   -0.01346   -0.00164   -0.03862
 19 Au   -0.03616    0.02043   -0.01649
 20 Pd    0.01474    0.02877    0.00053
 21 Pd   -0.01247   -0.01242   -0.02551
 22 Pd    0.01017   -0.01970   -0.01808
 23 Pd    0.01046    0.00387   -0.00405
 24 Pd   -0.00365    0.00939    0.01317
 25 Pd    0.00546    0.01770    0.03110
 26 Pd    0.01070   -0.00472   -0.00329
 27 Pd    0.04258    0.01640    0.00225
 28 Pd   -0.00624    0.00234    0.03114
 29 Pd   -0.01587    0.03261   -0.00641
 30 Au   -0.01700   -0.00300   -0.01930
 31 Au   -0.01330   -0.01039    0.02542
 32 Pd    0.02906   -0.01915    0.04705
 33 Pd    0.01312   -0.00264   -0.02077
 34 Pd   -0.04531   -0.02183   -0.03266
 35 Pd   -0.02239   -0.00165    0.01268
 36 Au    0.00893   -0.02413   -0.02761
 37 Pd    0.00783    0.01327    0.03640

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.412447   -0.029336   10.077486    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133920    2.215448   10.162102    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578618    4.063449   10.876259    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.772800    1.850361   10.897410    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251543    3.664692   11.598511    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.460053    1.457965   11.522592    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957185    3.302909   12.555991    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156501    1.120981   12.538164    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685070    2.929053   13.317652    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884725    0.743048   13.345542    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367340    2.569098   14.118830    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565265    0.383913   14.118222    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080217    2.198414   14.999377    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.269895    0.010163   14.981602    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799013    1.822593   15.799232    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.605848    4.011782   15.808982    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506941    1.445707   16.589407    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323013    3.644016   16.607928    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198370    1.105151   17.569509    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.999411    3.297585   17.615995    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908923    0.723800   18.290838    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699841    2.891958   18.274456    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.605616    0.385345   19.021021    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336821    2.557258   18.982652    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882120    4.362679   10.127061    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.715022    6.587053   10.105218    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346022    6.231367   10.865892    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.015634    5.819579   11.614978    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.746927    5.487857   12.516567    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480798    5.135765   13.305592    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.156476    4.759421   14.142273    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.667729    6.601181   15.003369    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860834    4.373207   15.012885    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.421055    6.235204   15.812780    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.138882    5.898636   16.700210    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.763076    5.499891   17.500340    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.420213    5.176481   18.395457    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.069901    4.764578   18.977010    ( 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 03:45:09  -109.204132  -3.37
iter:   2 03:45:48  -109.399792  -3.65  -2.98
iter:   3 03:46:25  -109.214179c -3.90  -2.53
iter:   4 03:47:02  -109.182405c -4.71  -2.91
iter:   5 03:47:41  -109.182095c -5.45  -3.58
iter:   6 03:48:18  -109.181997c -5.55  -3.69
iter:   7 03:48:55  -109.182003c -5.71  -3.85
iter:   8 03:49:31  -109.182198c -6.07  -4.01c
iter:   9 03:50:08  -109.181945c -6.39  -4.05c
iter:  10 03:50:45  -109.181983c -6.35  -4.02c
iter:  11 03:51:18  -109.181910c -6.67  -4.26c
iter:  12 03:51:52  -109.181848c -6.89  -4.41c
iter:  13 03:52:31  -109.181814c -7.28  -4.51c
iter:  14 03:53:08  -109.181789c -7.27  -4.65c
iter:  15 03:53:46  -109.181860c -7.69c -4.80c

Converged after 15 iterations.

Dipole moment: (-0.208850, 1.351311, -0.123232) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -189.002118
Potential:      +27.875226
External:        +0.000000
XC:             +55.654528
Entropy (-ST):   -2.052459
Local:           -2.683267
--------------------------
Free energy:   -110.208090
Extrapolated:  -109.181860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54626    1.43802
  0   283     -0.51199    1.28986
  0   284     -0.49093    1.19077
  0   285     -0.44646    0.97080

  1   282     -0.50973    1.27948
  1   283     -0.50095    1.23853
  1   284     -0.46654    1.07107
  1   285     -0.43733    0.92526


Fermi level: -0.45231

No gap

Forces in eV/Ang:
  0 Au    0.01111   -0.01166   -0.02869
  1 Pd   -0.00022    0.00242    0.00433
  2 Pd    0.00003   -0.00573    0.01026
  3 Pd    0.01129    0.00220    0.02781
  4 Pd    0.00702    0.01290    0.01160
  5 Au    0.01659   -0.00240   -0.02032
  6 Pd   -0.00217   -0.00230    0.01279
  7 Pd    0.00990   -0.00066   -0.01365
  8 Pd    0.00173    0.00185   -0.00039
  9 Pd   -0.00883    0.00863    0.02700
 10 Pd   -0.00008   -0.00494   -0.01773
 11 Pd    0.00882    0.00970   -0.02271
 12 Pd   -0.00625    0.00896    0.01078
 13 Au   -0.00981    0.00477   -0.00076
 14 Pd   -0.00016   -0.01629   -0.00090
 15 Au    0.00400   -0.00757   -0.01510
 16 Pd    0.00889   -0.00883   -0.01727
 17 Pd   -0.01412    0.01170    0.00798
 18 Pd   -0.01320   -0.00380   -0.01622
 19 Au   -0.02244    0.00351   -0.00355
 20 Pd   -0.00118    0.00274    0.00447
 21 Pd   -0.01002   -0.00338   -0.01270
 22 Pd    0.00280   -0.00785   -0.01783
 23 Pd    0.00401   -0.00089   -0.01237
 24 Pd    0.00272   -0.00144    0.01784
 25 Pd    0.00700    0.00435    0.03103
 26 Pd    0.00598   -0.00382   -0.00464
 27 Pd    0.02428    0.00528   -0.00181
 28 Pd    0.00130   -0.01366    0.01194
 29 Pd   -0.01076    0.02307   -0.01499
 30 Au    0.00743   -0.00213   -0.01697
 31 Au    0.00942   -0.00312    0.02734
 32 Pd   -0.00660   -0.01876    0.01650
 33 Pd   -0.00259    0.00870   -0.02084
 34 Pd   -0.02200   -0.01215   -0.02071
 35 Pd   -0.00851    0.00631    0.01828
 36 Au    0.00289   -0.00490   -0.02737
 37 Pd   -0.00121    0.00780    0.01091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.417405   -0.031874   10.072160    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134392    2.214809   10.162080    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577501    4.061581   10.876525    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773797    1.850441   10.901707    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250863    3.665523   11.600390    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.465173    1.455340   11.516392    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956653    3.301636   12.558998    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156383    1.120414   12.539426    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684921    2.930542   13.319593    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881008    0.746098   13.350103    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367007    2.571022   14.113080    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564286    0.384717   14.112205    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077135    2.197190   15.006021    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.273665    0.009223   14.982369    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801777    1.821692   15.800531    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.607795    4.009599   15.807607    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506951    1.445775   16.586244    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320952    3.645644   16.604638    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198169    1.105408   17.566749    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.995349    3.299974   17.616265    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911346    0.726617   18.291352    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698987    2.890745   18.271356    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606458    0.382699   19.018278    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337010    2.558609   18.980718    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882389    4.363512   10.129089    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.716811    6.589153   10.109357    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347226    6.231469   10.864359    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.019062    5.821853   11.614321    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.745198    5.488545   12.521028    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478241    5.139969   13.305001    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.155195    4.760348   14.139204    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.666807    6.599377   15.007670    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.863607    4.371066   15.020737    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.422286    6.233881   15.810930    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.135381    5.896078   16.695719    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.761497    5.498910   17.503130    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.418991    5.173893   18.393613    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.067963    4.766307   18.980679    ( 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 03:54:41  -109.447488  -3.28
iter:   2 03:55:19  -114.265641  -2.40  -2.46
iter:   3 03:55:57  -109.287007  -2.88  -1.89
iter:   4 03:56:33  -109.197258  -3.81  -2.72
iter:   5 03:57:11  -109.185456c -4.48  -3.18
iter:   6 03:57:49  -109.185003c -5.26  -3.60
iter:   7 03:58:27  -109.184646c -5.63  -3.70
iter:   8 03:59:03  -109.184402c -5.74  -3.85
iter:   9 03:59:40  -109.184620c -6.11  -4.02c
iter:  10 04:00:18  -109.184355c -6.55  -4.05c
iter:  11 04:00:55  -109.184326c -6.22  -4.19c
iter:  12 04:01:32  -109.184271c -6.77  -4.31c
iter:  13 04:02:10  -109.184203c -7.03  -4.39c
iter:  14 04:02:48  -109.184197c -7.42c -4.56c

Converged after 14 iterations.

Dipole moment: (-0.119030, 1.546551, -0.145456) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.727714
Potential:      +27.627611
External:        +0.000000
XC:             +55.624452
Entropy (-ST):   -2.051298
Local:           -2.682897
--------------------------
Free energy:   -110.209846
Extrapolated:  -109.184197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54703    1.43957
  0   283     -0.51275    1.29160
  0   284     -0.49022    1.18548
  0   285     -0.44714    0.97229

  1   282     -0.51104    1.28377
  1   283     -0.50144    1.23906
  1   284     -0.46723    1.07261
  1   285     -0.43717    0.92257


Fermi level: -0.45269

No gap

Forces in eV/Ang:
  0 Au    0.01034   -0.00977   -0.01980
  1 Pd    0.00389    0.00869    0.01331
  2 Pd    0.00421    0.00500    0.01586
  3 Pd    0.01269    0.00504    0.02247
  4 Pd    0.01511    0.01637   -0.00235
  5 Au   -0.00547    0.01054   -0.01524
  6 Pd   -0.00336    0.00857    0.01324
  7 Pd    0.01246    0.00362   -0.03035
  8 Pd    0.00564   -0.00519   -0.01613
  9 Pd    0.00579   -0.00402    0.02290
 10 Pd   -0.00236   -0.02375   -0.00170
 11 Pd    0.02694    0.01375   -0.00625
 12 Pd    0.01193    0.02720   -0.01300
 13 Au   -0.05590    0.00721   -0.00229
 14 Pd   -0.02164   -0.02637   -0.00415
 15 Au   -0.00009    0.01135   -0.00953
 16 Pd    0.02202   -0.01996   -0.01578
 17 Pd   -0.01019    0.00867    0.03339
 18 Pd   -0.02180   -0.00836    0.00517
 19 Au   -0.00924   -0.01228    0.01220
 20 Pd   -0.01618   -0.01432    0.00619
 21 Pd   -0.01006   -0.00245    0.00089
 22 Pd    0.00381    0.00744   -0.01295
 23 Pd    0.00155   -0.01424   -0.01221
 24 Pd    0.00561   -0.01085    0.02020
 25 Pd    0.00506   -0.00706    0.03041
 26 Pd    0.00055   -0.00454   -0.00077
 27 Pd    0.01577   -0.00618   -0.00358
 28 Pd    0.01070   -0.02892   -0.00396
 29 Pd   -0.00765    0.01615   -0.01915
 30 Au    0.03005   -0.00112   -0.01257
 31 Au    0.03156    0.00350    0.03005
 32 Pd   -0.03433   -0.01945   -0.01290
 33 Pd   -0.01531    0.02161   -0.02149
 34 Pd   -0.00851   -0.00082   -0.00497
 35 Pd   -0.00402    0.01700    0.01932
 36 Au    0.00118    0.01355   -0.02800
 37 Pd   -0.00124    0.00438   -0.00440

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.422533   -0.034549   10.067214    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.135396    2.215344   10.163811    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577273    4.061070   10.877952    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775759    1.850975   10.906254    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251685    3.667582   11.600510    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.467488    1.454713   11.509935    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955680    3.302100   12.562770    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157002    1.120460   12.537452    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685582    2.930992   13.319169    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.879227    0.747405   13.355281    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366529    2.569805   14.109116    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566475    0.386704   14.107718    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076372    2.199046   15.008990    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.270434    0.009649   14.982578    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801358    1.818671   15.800884    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.608937    4.009396   15.805954    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509289    1.443731   16.581860    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319165    3.647377   16.605598    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196365    1.104693   17.566415    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.992378    3.300044   17.618721    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911163    0.726532   18.292583    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697550    2.889813   18.269684    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.607250    0.381917   19.015270    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.336903    2.558087   18.977965    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883300    4.362779   10.132426    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.718589    6.589549   10.114886    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.347955    6.231252   10.863047    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022000    5.822479   11.612986    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.744965    5.486250   12.523479    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.476099    5.143894   13.302830    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.157064    4.760665   14.135945    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.669107    6.598685   15.013214    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861866    4.367813   15.024414    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.421656    6.235100   15.807769    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.133284    5.894565   16.692958    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.760348    5.499940   17.507077    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.417670    5.174186   18.390534    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.065794    4.767803   18.981801    ( 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 04:03:46  -109.216620  -3.52
iter:   2 04:04:23  -109.902792  -3.37  -2.94
iter:   3 04:05:01  -109.188346  -3.68  -2.27
iter:   4 04:05:39  -109.187544  -4.84  -3.57
iter:   5 04:06:16  -109.187423c -5.47  -3.70
iter:   6 04:06:55  -109.187409c -5.84  -3.78
iter:   7 04:07:32  -109.187139c -5.79  -3.88
iter:   8 04:08:10  -109.187181c -6.24  -4.12c
iter:   9 04:08:47  -109.187063c -6.37  -4.18c
iter:  10 04:09:25  -109.187132c -6.76  -4.41c
iter:  11 04:10:03  -109.187020c -6.91  -4.40c
iter:  12 04:10:40  -109.187020c -7.23  -4.57c
iter:  13 04:11:18  -109.187034c -7.43c -4.66c

Converged after 13 iterations.

Dipole moment: (-0.253741, 1.650747, -0.157648) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.572890
Potential:      +27.514749
External:        +0.000000
XC:             +55.587632
Entropy (-ST):   -2.049357
Local:           -2.691847
--------------------------
Free energy:   -110.211713
Extrapolated:  -109.187034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54611    1.43895
  0   283     -0.51227    1.29287
  0   284     -0.48876    1.18211
  0   285     -0.44652    0.97298

  1   282     -0.51077    1.28601
  1   283     -0.50079    1.23958
  1   284     -0.46643    1.07237
  1   285     -0.43597    0.92038


Fermi level: -0.45193

No gap

Forces in eV/Ang:
  0 Au    0.00442   -0.00325   -0.00475
  1 Pd    0.00447    0.00558    0.01329
  2 Pd    0.01268    0.00620    0.01385
  3 Pd   -0.00238   -0.00206    0.01691
  4 Pd    0.00986    0.01035   -0.00153
  5 Au    0.00484    0.00588   -0.00891
  6 Pd    0.00707   -0.00462   -0.00187
  7 Pd    0.00484   -0.00368   -0.01053
  8 Pd    0.00598   -0.00788   -0.00272
  9 Pd    0.00774   -0.00762    0.00753
 10 Pd    0.00881    0.00569    0.00281
 11 Pd    0.00760    0.00172   -0.00603
 12 Pd   -0.00381   -0.00083   -0.01446
 13 Au    0.01124   -0.00371   -0.01653
 14 Pd   -0.00724    0.00177   -0.00131
 15 Au   -0.01079   -0.00463   -0.00795
 16 Pd   -0.00631    0.00683    0.00489
 17 Pd   -0.00281    0.00782    0.00934
 18 Pd   -0.01471   -0.01089    0.00107
 19 Au   -0.00094   -0.01238    0.01078
 20 Pd   -0.01657   -0.00468    0.00963
 21 Pd   -0.00091    0.00014   -0.00637
 22 Pd   -0.00040    0.01168   -0.01375
 23 Pd   -0.00663   -0.00834   -0.00773
 24 Pd    0.00519   -0.01022    0.01325
 25 Pd   -0.00188   -0.00164    0.02290
 26 Pd    0.00779    0.00272    0.00855
 27 Pd    0.00652    0.00389   -0.01044
 28 Pd    0.00239   -0.00381    0.01740
 29 Pd    0.01881   -0.00352   -0.00383
 30 Au   -0.01365   -0.00225    0.00923
 31 Au   -0.02634    0.00257   -0.00030
 32 Pd   -0.01166    0.00626   -0.01353
 33 Pd    0.00411    0.01080   -0.02264
 34 Pd    0.00022   -0.00624    0.00593
 35 Pd   -0.01578    0.00488    0.00641
 36 Au    0.00905    0.00483   -0.01745
 37 Pd    0.00056    0.00347   -0.00920

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    27.195    27.194   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    100.055   100.055   1.5% ||
Hamiltonian:                                16.745     0.096   0.0% |
 Atomic:                                     3.627     2.273   0.0% |
  XC Correction:                             1.354     1.354   0.0% |
 Calculate atomic Hamiltonians:              7.674     7.674   0.1% |
 Communicate:                                0.197     0.197   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 5.097     5.097   0.1% |
LCAO initialization:                        57.452     0.381   0.0% |
 LCAO eigensolver:                           4.379     0.002   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.237     0.237   0.0% |
  Potential matrix:                          4.057     4.057   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              51.636    51.636   0.8% |
 Set positions (LCAO WFS):                   1.055     0.252   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.532     0.532   0.0% |
  ST tci:                                    0.211     0.211   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.372     0.372   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                                6315.287   237.614   3.6% ||
 Davidson:                                5230.062  1024.908  15.6% |-----|
  Apply H:                                 556.677   544.719   8.3% |--|
   HMM T:                                   11.958    11.958   0.2% |
  Subspace diag:                           922.601     0.043   0.0% |
   calc_h_matrix:                          686.210   135.030   2.1% ||
    Apply H:                               551.180   538.689   8.2% |--|
     HMM T:                                 12.491    12.491   0.2% |
   diagonalize:                             16.650    16.650   0.3% |
   rotate_psi:                             219.698   219.698   3.4% ||
  calc. matrices:                         1924.556   818.931  12.5% |----|
   Apply H:                               1105.625  1081.415  16.5% |------|
    HMM T:                                  24.211    24.211   0.4% |
  diagonalize:                             386.006   386.006   5.9% |-|
  rotate_psi:                              415.314   415.314   6.3% |--|
 Density:                                  507.049     0.009   0.0% |
  Atomic density matrices:                   1.594     1.594   0.0% |
  Mix:                                     206.004   206.004   3.1% ||
  Multipole moments:                         0.120     0.120   0.0% |
  Pseudo density:                          299.323   299.313   4.6% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              319.841     2.048   0.0% |
  Atomic:                                   49.541    21.951   0.3% |
   XC Correction:                           27.590    27.590   0.4% |
  Calculate atomic Hamiltonians:           160.515   160.515   2.4% ||
  Communicate:                               2.461     2.461   0.0% |
  Poisson:                                   1.097     1.097   0.0% |
  XC 3D grid:                              104.179   104.179   1.6% ||
 Orthonormalize:                            20.721     0.004   0.0% |
  calc_s_matrix:                             3.027     3.027   0.0% |
  inverse-cholesky:                          0.409     0.409   0.0% |
  projections:                              11.938    11.938   0.2% |
  rotate_psi_s:                              5.343     5.343   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      36.347    36.347   0.6% |
-------------------------------------------------------------------
Total:                                              6553.504 100.0%

Memory usage: 933.53 MiB
Date: Mon Mar 27 04:11:31 2023
