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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 03:38:15 2023
Arch:   x86_64
Pid:    84754
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8766591.846592

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.13 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      Au     Pd          
              Pd      Pd     Au                
        Pd             Au             Pd       
                PPd             Pd             
           Pd             Pd                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Au      Au    PAu                
        Pd             Pd             Pd       
                APd    Pd       Au             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     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 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     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 Au     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 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 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 03:39:41  -145.102720
iter:   2 03:40:12  -136.015629  -1.27  -1.20
iter:   3 03:40:44  -133.279854  -1.61  -1.26
iter:   4 03:41:15  -167.292458  -0.85  -1.28
iter:   5 03:41:47  -130.742199  -0.73  -1.22
iter:   6 03:42:17  -119.719397  -1.63  -1.64
iter:   7 03:42:48  -114.705814  -1.77  -1.77
iter:   8 03:43:20  -114.298603  -2.35  -1.81
iter:   9 03:43:52  -112.869210  -1.94  -1.89
iter:  10 03:44:23  -112.299929  -2.54  -2.01
iter:  11 03:44:55  -112.095814  -3.18  -2.13
iter:  12 03:45:26  -111.985368  -3.10  -2.17
iter:  13 03:45:58  -111.989581c -3.30  -2.23
iter:  14 03:46:29  -111.862799c -2.97  -2.25
iter:  15 03:47:00  -111.954110c -3.45  -2.38
iter:  16 03:47:32  -111.765911c -3.25  -2.41
iter:  17 03:48:03  -111.739646c -3.67  -2.66
iter:  18 03:48:35  -111.747237c -4.03  -2.82
iter:  19 03:49:06  -111.733621c -4.50  -2.86
iter:  20 03:49:38  -111.732143c -4.69  -2.99
iter:  21 03:50:09  -111.729672c -4.35  -3.08
iter:  22 03:50:41  -111.726474c -5.06  -3.17
iter:  23 03:51:13  -111.725203c -5.40  -3.35
iter:  24 03:51:44  -111.724911c -5.43  -3.45
iter:  25 03:52:16  -111.726345c -5.31  -3.56
iter:  26 03:52:47  -111.725126c -6.01  -3.56
iter:  27 03:53:20  -111.725023c -6.67  -3.73
iter:  28 03:53:51  -111.725247c -6.07  -3.77
iter:  29 03:54:22  -111.725071c -6.20  -3.84
iter:  30 03:54:54  -111.725005c -6.58  -4.02c
iter:  31 03:55:27  -111.724950c -6.75  -4.17c
iter:  32 03:55:58  -111.724787c -6.57  -4.28c
iter:  33 03:56:29  -111.724738c -7.12  -4.33c
iter:  34 03:57:01  -111.724777c -7.83c -4.61c

Converged after 34 iterations.

Dipole moment: (2.319856, 0.646549, -0.125348) |e|*Ang

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

Kinetic:       -186.794424
Potential:      +25.291609
External:        +0.000000
XC:             +53.396714
Entropy (-ST):   -2.119459
Local:           -2.558947
--------------------------
Free energy:   -112.784506
Extrapolated:  -111.724777

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.41572    1.48542
  0   288     -0.38927    1.37803
  0   289     -0.36789    1.28295
  0   290     -0.33814    1.14118

  1   287     -0.39248    1.39170
  1   288     -0.36382    1.26413
  1   289     -0.33371    1.11941
  1   290     -0.31960    1.04938


Fermi level: -0.30971

No gap

Forces in eV/Ang:
  0 Pd    0.21831    0.15340    0.55806
  1 Pd   -0.03805   -0.19998    0.28411
  2 Au    0.24831   -0.25565   -0.37747
  3 Pd    0.00413   -0.11242   -0.04847
  4 Pd   -0.05593   -0.18913   -0.17882
  5 Pd    0.16073    0.02784   -0.30952
  6 Au   -0.19764   -0.09639    0.15105
  7 Pd   -0.17325   -0.08267   -0.09461
  8 Pd    0.09009    0.05286    0.24781
  9 Pd   -0.22218   -0.00052    0.18620
 10 Pd    0.11594    0.13713    0.08579
 11 Au    0.11110    0.11730    0.24590
 12 Pd   -0.10852   -0.14001   -0.20884
 13 Pd    0.14227   -0.00446   -0.25521
 14 Pd    0.00706    0.00210    0.00716
 15 Pd   -0.01974    0.06812   -0.03006
 16 Pd   -0.16213    0.26723   -0.00698
 17 Pd   -0.26817    0.01454   -0.07251
 18 Au    0.30201    0.29053    0.26250
 19 Au    0.25662   -0.10306    0.62682
 20 Pd    0.29723   -0.17801    0.01824
 21 Pd    0.16016   -0.08658   -0.07048
 22 Pd   -0.29536    0.11110   -0.05141
 23 Pd   -0.13122    0.20747   -0.14935
 24 Au   -0.16687    0.07287   -0.48998
 25 Pd   -0.12718    0.22026   -0.02817
 26 Au    0.10935   -0.00142   -0.62974
 27 Pd   -0.06099    0.08892   -0.26642
 28 Pd   -0.00771    0.34501    0.34855
 29 Pd   -0.07053   -0.16779    0.38857
 30 Pd   -0.06539   -0.08610    0.01850
 31 Pd    0.09289   -0.09546   -0.13947
 32 Pd    0.23722    0.03157   -0.22735
 33 Pd   -0.24172   -0.02848    0.05264
 34 Au   -0.22662   -0.14984   -0.16781
 35 Pd    0.46077   -0.12705    0.27184
 36 Pd   -0.00530   -0.09637   -0.13199
 37 Pd   -0.29677   -0.03997   -0.13401
 38 Au   -0.07330    0.02775    0.27618

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301480    0.015340   10.124820    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070677    2.178214   10.097425    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.612231    4.004490   10.850492    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792980    1.820601   10.883393    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274056    3.644774   11.689582    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.500889    1.468258   11.676512    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952134    3.287679   12.541795    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159740    1.090839   12.517229    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698993    2.936236   13.370696    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.872933    0.732685   13.364535    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393827    2.578294   14.173720    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598510    0.378098   14.189730    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063630    2.184211   14.963481    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293875   -0.000446   14.958845    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793274    1.832053   15.804306    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585426    4.036868   15.800584    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.468603    1.492198   16.622118    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.252832    3.665141   16.615564    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.207266    1.128159   17.468291    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.997560    3.287012   17.504723    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.924874    0.714936   18.263091    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706000    2.922291   18.254219    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557864    0.377478   19.075350    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369111    2.585327   19.065557    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.852627    4.403711   10.020016    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.651428    6.616662   10.066197    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.393168    6.228125   10.825265    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.068383    5.870791   11.680822    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.765959    5.530031   12.561544    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.477763    5.112382   13.384772    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170526    4.754182   14.166990    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673435    6.585090   14.970418    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.893036    4.399581   14.961631    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.358061    6.225419   15.808855    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.051819    5.846915   16.606035    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.812808    5.482825   17.469225    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484286    5.119524   18.248067    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147388    4.758796   19.067090    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.964568    6.963779   19.108110    ( 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 03:57:49  -115.665287  -1.47
iter:   2 03:58:21  -127.723013  -1.60  -1.92
iter:   3 03:58:52  -113.480616  -2.00  -1.65
iter:   4 03:59:24  -112.343446  -2.49  -2.13
iter:   5 03:59:56  -112.192564  -3.26  -2.37
iter:   6 04:00:27  -112.179277c -3.26  -2.49
iter:   7 04:00:59  -112.036315c -3.74  -2.45
iter:   8 04:01:31  -112.019572c -3.51  -2.70
iter:   9 04:02:03  -112.003379c -3.85  -2.82
iter:  10 04:02:35  -112.000894c -4.50  -2.99
iter:  11 04:03:06  -111.996515c -4.80  -3.05
iter:  12 04:03:38  -111.994610c -4.52  -3.14
iter:  13 04:04:11  -111.995820c -5.01  -3.29
iter:  14 04:04:42  -111.996127c -5.01  -3.35
iter:  15 04:05:13  -111.994802c -5.23  -3.42
iter:  16 04:05:45  -111.995517c -5.61  -3.65
iter:  17 04:06:17  -111.994334c -5.61  -3.57
iter:  18 04:06:49  -111.994131c -5.91  -3.78
iter:  19 04:07:20  -111.994039c -5.99  -3.95
iter:  20 04:07:52  -111.993886c -6.62  -4.05c
iter:  21 04:08:24  -111.993890c -6.55  -4.10c
iter:  22 04:08:55  -111.993834c -6.68  -4.20c
iter:  23 04:09:27  -111.993818c -7.09  -4.28c
iter:  24 04:09:58  -111.993823c -6.98  -4.23c
iter:  25 04:10:30  -111.993855c -7.19  -4.43c
iter:  26 04:11:02  -111.993893c -7.23  -4.57c
iter:  27 04:11:33  -111.993929c -7.68c -4.65c

Converged after 27 iterations.

Dipole moment: (2.144596, -0.321092, 0.000336) |e|*Ang

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

Kinetic:       -195.344511
Potential:      +32.480787
External:        +0.000000
XC:             +54.501605
Entropy (-ST):   -2.110375
Local:           -2.576622
--------------------------
Free energy:   -113.049117
Extrapolated:  -111.993929

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.42550    1.47870
  0   288     -0.39509    1.35331
  0   289     -0.37647    1.26933
  0   290     -0.34977    1.14166

  1   287     -0.40404    1.39182
  1   288     -0.37415    1.25852
  1   289     -0.34644    1.12532
  1   290     -0.32906    1.03905


Fermi level: -0.32125

No gap

Forces in eV/Ang:
  0 Pd    0.10688    0.11968    0.21661
  1 Pd    0.03072   -0.05120    0.14091
  2 Au   -0.05328    0.01286   -0.15287
  3 Pd    0.00455    0.06614    0.05917
  4 Pd   -0.06941    0.02289   -0.10298
  5 Pd   -0.04825    0.01174   -0.10029
  6 Au    0.06176    0.10934   -0.11855
  7 Pd   -0.11319    0.01032    0.06475
  8 Pd    0.04138   -0.01296   -0.07893
  9 Pd    0.11244   -0.06807   -0.00925
 10 Pd    0.03721    0.00901   -0.03018
 11 Au   -0.00517   -0.06577   -0.13423
 12 Pd   -0.02888    0.00666    0.14112
 13 Pd   -0.00823    0.03706    0.08354
 14 Pd   -0.12681    0.04963    0.03034
 15 Pd   -0.07036    0.00068    0.02448
 16 Pd    0.07470   -0.00615    0.02602
 17 Pd    0.02406   -0.05340   -0.06571
 18 Au    0.04930   -0.07348    0.15476
 19 Au    0.14362    0.11170    0.25600
 20 Pd    0.13599   -0.10372    0.02037
 21 Pd    0.08701   -0.04472    0.00968
 22 Pd   -0.03921    0.03864   -0.01667
 23 Pd   -0.08069    0.03380   -0.04355
 24 Au    0.00094   -0.06731   -0.06682
 25 Pd    0.02799   -0.03670    0.08216
 26 Au    0.00167   -0.02242   -0.17287
 27 Pd   -0.13353   -0.09278   -0.07455
 28 Pd    0.02377   -0.06459   -0.15875
 29 Pd    0.06103   -0.00817   -0.12329
 30 Pd   -0.01483    0.02069   -0.07338
 31 Pd   -0.03378    0.05150    0.12643
 32 Pd   -0.00987   -0.01737    0.12566
 33 Pd   -0.05080    0.02255   -0.00141
 34 Au    0.15586    0.04376   -0.01818
 35 Pd    0.05179    0.03022    0.12489
 36 Pd    0.00508   -0.04152   -0.00642
 37 Pd   -0.19728    0.03982   -0.12194
 38 Au   -0.15996   -0.01842   -0.03031

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317639    0.031671   10.159807    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073368    2.168626   10.118656    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611092    4.000974   10.826118    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793568    1.825806   10.889059    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265225    3.643667   11.674624    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498616    1.470108   11.659323    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.955201    3.298018   12.531486    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143750    1.090389   12.522624    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705357    2.935813   13.366684    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881181    0.725077   13.367109    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.400226    2.581956   14.172012    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600085    0.373029   14.179509    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058304    2.182242   14.975189    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295713    0.003604   14.963227    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779256    1.837633   15.807832    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577190    4.038263   15.802735    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.473802    1.496687   16.624887    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.250324    3.659461   16.606825    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.218618    1.125584   17.490650    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.018561    3.297484   17.545438    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.945810    0.699911   18.265718    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718815    2.915622   18.253934    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547767    0.383944   19.072494    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.357562    2.593118   19.057803    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.849500    4.397609   10.003067    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.652089    6.616832   10.074823    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.395472    6.225595   10.793772    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.052296    5.862157   11.667341    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768463    5.529503   12.550574    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.483209    5.108220   13.378536    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.167604    4.754825   14.159157    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671463    6.588990   14.981830    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.896529    4.398253   14.971255    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.347708    6.227385   15.809716    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.064828    5.848898   16.600755    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.827513    5.483738   17.488431    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484750    5.113023   18.244795    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.119619    4.762467   19.050883    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.945293    6.962260   19.110075    ( 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 04:12:21  -113.270103  -2.11
iter:   2 04:12:53  -113.910921  -2.16  -2.15
iter:   3 04:13:25  -113.102763  -2.62  -2.16
iter:   4 04:13:55  -112.115595  -3.27  -2.20
iter:   5 04:14:28  -112.089110  -4.01  -2.83
iter:   6 04:15:00  -112.077811c -4.32  -2.92
iter:   7 04:15:32  -112.074882c -4.38  -3.05
iter:   8 04:16:03  -112.071771c -4.63  -3.20
iter:   9 04:16:35  -112.070788c -4.91  -3.32
iter:  10 04:17:07  -112.070296c -5.27  -3.47
iter:  11 04:17:38  -112.070827c -5.37  -3.57
iter:  12 04:18:09  -112.070235c -5.52  -3.56
iter:  13 04:18:41  -112.070155c -5.88  -3.77
iter:  14 04:19:13  -112.070194c -6.24  -3.88
iter:  15 04:19:45  -112.070014c -5.87  -3.97
iter:  16 04:20:16  -112.069951c -6.34  -4.05c
iter:  17 04:20:48  -112.069884c -6.80  -4.16c
iter:  18 04:21:19  -112.069892c -6.80  -4.20c
iter:  19 04:21:51  -112.069825c -6.92  -4.22c
iter:  20 04:22:22  -112.069817c -7.35  -4.37c
iter:  21 04:22:55  -112.069859c -7.24  -4.44c
iter:  22 04:23:26  -112.069875c -7.17  -4.49c
iter:  23 04:23:58  -112.069895c -7.67c -4.62c

Converged after 23 iterations.

Dipole moment: (2.159907, -1.438818, 0.137254) |e|*Ang

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

Kinetic:       -196.703317
Potential:      +33.517774
External:        +0.000000
XC:             +54.743186
Entropy (-ST):   -2.099396
Local:           -2.577840
--------------------------
Free energy:   -113.119593
Extrapolated:  -112.069895

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.43178    1.47515
  0   288     -0.40242    1.35393
  0   289     -0.38488    1.27493
  0   290     -0.35996    1.15631

  1   287     -0.41121    1.39175
  1   288     -0.38147    1.25910
  1   289     -0.35326    1.12345
  1   290     -0.33499    1.03276


Fermi level: -0.32844

No gap

Forces in eV/Ang:
  0 Pd    0.04021    0.03350    0.02241
  1 Pd    0.04347    0.00305    0.03572
  2 Au   -0.05186    0.04094   -0.10218
  3 Pd    0.01144    0.03331    0.03172
  4 Pd   -0.05044    0.02752   -0.06730
  5 Pd   -0.08724    0.01918   -0.03197
  6 Au    0.03447    0.02804    0.05368
  7 Pd    0.02078    0.05820    0.19671
  8 Pd    0.01418    0.00236   -0.05860
  9 Pd    0.04032    0.00100   -0.00544
 10 Pd   -0.04060   -0.01972   -0.04186
 11 Au   -0.01287   -0.00148   -0.07299
 12 Pd    0.04185    0.05688    0.08670
 13 Pd   -0.01871   -0.01387    0.05502
 14 Pd   -0.03067    0.01405   -0.01312
 15 Pd   -0.02353   -0.02340   -0.03217
 16 Pd    0.03628   -0.08737   -0.06346
 17 Pd    0.12052   -0.01252   -0.05073
 18 Au    0.07058    0.01832    0.11068
 19 Au    0.00404    0.05095    0.15910
 20 Pd    0.00012    0.01132    0.03905
 21 Pd    0.02580   -0.01660    0.02852
 22 Pd    0.05711   -0.01520    0.00014
 23 Pd   -0.01053   -0.02450    0.01679
 24 Au    0.01098   -0.03778   -0.04445
 25 Pd    0.06191   -0.05914    0.06162
 26 Au   -0.02119   -0.02269   -0.10872
 27 Pd   -0.06830   -0.07598   -0.00715
 28 Pd   -0.00195   -0.06640   -0.07197
 29 Pd    0.00285    0.01587   -0.13717
 30 Pd    0.03386    0.02013   -0.02308
 31 Pd   -0.05287    0.00650    0.03047
 32 Pd   -0.04829   -0.02130    0.05090
 33 Pd    0.09254   -0.00356   -0.07295
 34 Au    0.05858   -0.00231   -0.00772
 35 Pd   -0.02633    0.04562    0.09835
 36 Pd    0.00039   -0.01363    0.01657
 37 Pd   -0.10884    0.04286   -0.08372
 38 Au   -0.15321   -0.02053   -0.02319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.335181    0.047321   10.188441    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081254    2.161631   10.138885    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605484    4.002397   10.792244    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795776    1.832273   10.896368    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251874    3.645011   11.653811    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485493    1.474525   11.641362    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.959630    3.306395   12.537162    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136825    1.098504   12.556005    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712053    2.936708   13.358546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888799    0.721456   13.370045    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398384    2.582440   14.165528    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.600291    0.371874   14.165921    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060985    2.188604   14.992250    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295524    0.003298   14.970866    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767405    1.842718   15.807546    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569004    4.036080   15.798161    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480070    1.488354   16.615845    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.265019    3.654804   16.593246    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.239857    1.131252   17.523336    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.033149    3.309563   17.600087    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.960283    0.691863   18.273623    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.731560    2.908429   18.257468    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548011    0.386198   19.070397    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348324    2.595833   19.054645    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.847454    4.389430    9.980732    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660749    6.610305   10.088742    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.394663    6.220629   10.751855    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032369    5.846726   11.655847    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769284    5.523153   12.538183    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485413    5.106442   13.358436    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.170767    4.757241   14.151768    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663154    6.590679   14.990545    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.893648    4.394561   14.981206    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.354319    6.227393   15.798999    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.077719    5.847460   16.594587    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.836822    5.489876   17.517674    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484972    5.106263   18.244063    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.084078    4.770713   19.027390    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.909804    6.958545   19.111049    ( 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 04:24:45  -112.890515  -2.04
iter:   2 04:25:16  -112.865894  -2.34  -2.24
iter:   3 04:25:48  -112.186093  -3.08  -2.33
iter:   4 04:26:19  -112.252261  -3.60  -2.74
iter:   5 04:26:51  -112.145616c -3.93  -2.63
iter:   6 04:27:24  -112.132411c -4.18  -2.93
iter:   7 04:27:55  -112.129294c -4.34  -3.11
iter:   8 04:28:27  -112.128456c -4.79  -3.27
iter:   9 04:28:58  -112.127551c -4.96  -3.39
iter:  10 04:29:30  -112.127527c -5.08  -3.57
iter:  11 04:30:02  -112.127729c -5.58  -3.70
iter:  12 04:30:33  -112.127562c -5.85  -3.69
iter:  13 04:31:05  -112.127199c -5.72  -3.77
iter:  14 04:31:36  -112.127187c -6.08  -3.96
iter:  15 04:32:08  -112.127043c -6.30  -4.10c
iter:  16 04:32:40  -112.126971c -6.52  -4.16c
iter:  17 04:33:11  -112.126962c -6.67  -4.24c
iter:  18 04:33:43  -112.126982c -6.91  -4.37c
iter:  19 04:34:15  -112.126982c -7.26  -4.45c
iter:  20 04:34:45  -112.127018c -7.20  -4.39c
iter:  21 04:35:17  -112.127018c -7.55c -4.60c

Converged after 21 iterations.

Dipole moment: (2.029544, -2.121763, 0.221671) |e|*Ang

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

Kinetic:       -199.052420
Potential:      +35.390102
External:        +0.000000
XC:             +55.135193
Entropy (-ST):   -2.084843
Local:           -2.557472
--------------------------
Free energy:   -113.169440
Extrapolated:  -112.127018

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44162    1.47455
  0   288     -0.41318    1.35727
  0   289     -0.39464    1.27387
  0   290     -0.37256    1.16899

  1   287     -0.41917    1.38312
  1   288     -0.39027    1.25353
  1   289     -0.36248    1.11965
  1   290     -0.34464    1.03101


Fermi level: -0.33843

No gap

Forces in eV/Ang:
  0 Pd    0.00859   -0.01577   -0.01218
  1 Pd    0.03699    0.02689    0.03022
  2 Au   -0.03091    0.01151   -0.04867
  3 Pd   -0.02183    0.00688   -0.00251
  4 Pd    0.00191   -0.02275   -0.01977
  5 Pd   -0.00851   -0.01222    0.01669
  6 Au   -0.00472   -0.02552    0.04054
  7 Pd    0.05054    0.02748    0.08194
  8 Pd   -0.01453    0.02544   -0.03018
  9 Pd   -0.01018    0.01886    0.00063
 10 Pd   -0.04160    0.01429   -0.01904
 11 Au   -0.01880    0.00284   -0.07194
 12 Pd    0.03765    0.02595    0.07841
 13 Pd   -0.00129   -0.02001    0.03008
 14 Pd    0.03424   -0.01649    0.02765
 15 Pd    0.04701    0.00452   -0.01407
 16 Pd    0.03431   -0.02981   -0.04037
 17 Pd    0.02726   -0.02484   -0.01336
 18 Au    0.00371    0.03634    0.03869
 19 Au   -0.01095    0.01707    0.05809
 20 Pd   -0.01528    0.04201    0.00257
 21 Pd   -0.01662   -0.00119   -0.01194
 22 Pd    0.03546   -0.02288   -0.03079
 23 Pd    0.03408   -0.04538   -0.00079
 24 Au   -0.01670    0.00280    0.01590
 25 Pd   -0.00856    0.00340    0.02492
 26 Au    0.01110   -0.00030   -0.02925
 27 Pd    0.02989    0.00184   -0.00393
 28 Pd   -0.04159   -0.02988   -0.00060
 29 Pd   -0.01393    0.03206   -0.08016
 30 Pd   -0.00891    0.00405   -0.02593
 31 Pd   -0.00724   -0.03432   -0.00260
 32 Pd   -0.00566   -0.00199    0.03891
 33 Pd    0.04014   -0.02944   -0.06078
 34 Au    0.04286    0.00066    0.01402
 35 Pd   -0.05244    0.01701    0.03039
 36 Pd   -0.03500    0.00921   -0.05661
 37 Pd   -0.01014    0.01392    0.00836
 38 Au   -0.08071   -0.01837    0.00699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.343258    0.051584   10.200003    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088280    2.161722   10.151465    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.600502    4.003070   10.773568    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793393    1.835184   10.898410    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.247712    3.641592   11.643832    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481579    1.474172   11.636237    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.959987    3.306230   12.542427    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139104    1.103654   12.574775    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712773    2.940387   13.352642    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889908    0.721956   13.371607    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393720    2.585411   14.161501    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.598311    0.371423   14.152166    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.065488    2.192791   15.007945    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295947    0.001203   14.976697    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767194    1.842502   15.811845    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572211    4.036628   15.795598    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.486539    1.483952   16.608946    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.270741    3.649534   16.586948    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.247418    1.137581   17.539808    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.038874    3.315945   17.627728    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.965479    0.692906   18.276112    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.734520    2.905433   18.256381    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.550470    0.384925   19.065187    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348742    2.592057   19.052218    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.843853    4.387228    9.974216    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661222    6.609933   10.096426    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.396638    6.219117   10.732341    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.029375    5.842485   11.650011    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.764234    5.518480   12.534441    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484752    5.109320   13.343211    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.169575    4.758206   14.145423    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660314    6.586831   14.993637    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.893416    4.393366   14.989671    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.358821    6.223679   15.788799    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.087910    5.847244   16.593915    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.835222    5.493327   17.531788    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.480347    5.104771   18.235389    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.069877    4.774854   19.020549    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.888016    6.955088   19.113164    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:36:04  -112.255156  -2.63
iter:   2 04:36:36  -112.278890  -3.12  -2.65
iter:   3 04:37:07  -112.184836c -3.73  -2.70
iter:   4 04:37:39  -112.153959c -4.24  -2.86
iter:   5 04:38:11  -112.145626c -4.72  -3.11
iter:   6 04:38:42  -112.143907c -4.77  -3.32
iter:   7 04:39:14  -112.143346c -5.00  -3.47
iter:   8 04:39:45  -112.143110c -5.42  -3.61
iter:   9 04:40:17  -112.143267c -5.50  -3.75
iter:  10 04:40:49  -112.143155c -5.74  -3.82
iter:  11 04:41:20  -112.143394c -6.14  -3.94
iter:  12 04:41:51  -112.143107c -6.38  -3.85
iter:  13 04:42:23  -112.142986c -6.17  -4.07c
iter:  14 04:42:55  -112.142938c -6.66  -4.30c
iter:  15 04:43:26  -112.142896c -7.05  -4.36c
iter:  16 04:44:01  -112.142883c -6.96  -4.38c
iter:  17 04:44:33  -112.142913c -7.14  -4.47c
iter:  18 04:45:05  -112.142875c -7.20  -4.29c
iter:  19 04:45:37  -112.142899c -7.56c -4.58c

Converged after 19 iterations.

Dipole moment: (2.250545, -2.071944, 0.217299) |e|*Ang

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

Kinetic:       -199.558249
Potential:      +35.772904
External:        +0.000000
XC:             +55.234910
Entropy (-ST):   -2.078751
Local:           -2.553089
--------------------------
Free energy:   -113.182274
Extrapolated:  -112.142899

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44708    1.47932
  0   288     -0.41857    1.36235
  0   289     -0.39854    1.27236
  0   290     -0.37692    1.16965

  1   287     -0.42129    1.37408
  1   288     -0.39303    1.24669
  1   289     -0.36651    1.11871
  1   290     -0.34832    1.02831


Fermi level: -0.34265

No gap

Forces in eV/Ang:
  0 Pd   -0.00368   -0.00504   -0.02418
  1 Pd    0.00399    0.01476   -0.00174
  2 Au    0.00265   -0.00551   -0.01226
  3 Pd   -0.00081   -0.01097   -0.01030
  4 Pd   -0.00145   -0.01372   -0.00396
  5 Pd    0.01682    0.00381    0.01399
  6 Au   -0.01419   -0.01172    0.05963
  7 Pd    0.02511    0.00559    0.02729
  8 Pd   -0.01909    0.02398    0.00099
  9 Pd   -0.02206    0.01464    0.01740
 10 Pd   -0.01309    0.00841   -0.01236
 11 Au   -0.00137    0.01428   -0.02511
 12 Pd    0.02285    0.00275    0.03892
 13 Pd   -0.00502   -0.00252    0.00371
 14 Pd    0.05139   -0.01787    0.00540
 15 Pd    0.02676   -0.00197   -0.02387
 16 Pd    0.00246   -0.01755   -0.03341
 17 Pd    0.01008    0.01694    0.01323
 18 Au    0.00415    0.00793    0.00835
 19 Au   -0.02638    0.00304    0.01541
 20 Pd   -0.01589    0.01932   -0.01297
 21 Pd    0.00294    0.00529   -0.01361
 22 Pd   -0.01115   -0.01720   -0.05054
 23 Pd    0.01726   -0.00983   -0.00034
 24 Au   -0.01353    0.01174    0.02773
 25 Pd   -0.01052    0.01144    0.00924
 26 Au    0.00716   -0.00778   -0.00452
 27 Pd    0.03720    0.01475    0.01637
 28 Pd   -0.02883   -0.00600    0.02711
 29 Pd   -0.02232    0.01704   -0.05603
 30 Pd   -0.00598   -0.00002   -0.00520
 31 Pd    0.00657   -0.01797   -0.00432
 32 Pd    0.01053   -0.01901    0.01372
 33 Pd    0.03495   -0.01014   -0.03974
 34 Au   -0.01285   -0.01938    0.00122
 35 Pd   -0.03222    0.01526   -0.00178
 36 Pd   -0.01642    0.00644   -0.04775
 37 Pd    0.00146   -0.01234    0.02887
 38 Au   -0.01645   -0.01054    0.03819

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346082    0.053312   10.202122    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091019    2.163194   10.156099    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.599079    4.002549   10.765143    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792720    1.835077   10.898126    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245635    3.638974   11.639470    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482362    1.474766   11.635650    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.958684    3.305647   12.551037    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142002    1.105921   12.584342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710788    2.944575   13.350483    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888214    0.723440   13.374415    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391055    2.587480   14.158414    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597585    0.372682   14.143759    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069554    2.194347   15.018879    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295320    0.000655   14.979528    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.772964    1.840483   15.814005    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576018    4.036504   15.791803    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489292    1.480308   16.602676    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273918    3.649963   16.586378    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.250700    1.139761   17.547092    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.038269    3.319172   17.640157    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.966128    0.694757   18.275229    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.736680    2.904874   18.254313    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549116    0.382623   19.056623    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350365    2.590105   19.051056    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.840982    4.387591    9.975405    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660192    6.611077   10.100609    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.398186    6.217386   10.724444    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.032298    5.842432   11.649880    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.759145    5.515849   12.535700    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482064    5.112299   13.330216    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.168302    4.758651   14.142288    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660116    6.583812   14.995086    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.894761    4.390228   14.995007    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.364355    6.221508   15.780529    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.090323    5.844863   16.593639    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.831029    5.496652   17.536739    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476908    5.104797   18.226395    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.064110    4.774663   19.021372    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.878196    6.952523   19.118808    ( 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 04:46:24  -112.160195  -3.07
iter:   2 04:46:56  -112.311447  -3.74  -3.17
iter:   3 04:47:29  -112.150950c -4.12  -2.59
iter:   4 04:48:00  -112.149994c -4.86  -3.45
iter:   5 04:48:32  -112.149918c -5.18  -3.57
iter:   6 04:49:04  -112.149525c -5.33  -3.63
iter:   7 04:49:36  -112.149451c -5.55  -3.77
iter:   8 04:50:08  -112.149531c -5.90  -3.93
iter:   9 04:50:40  -112.149496c -6.00  -3.94
iter:  10 04:51:12  -112.149316c -6.32  -3.90
iter:  11 04:51:45  -112.149316c -6.40  -4.18c
iter:  12 04:52:16  -112.149253c -6.72  -4.29c
iter:  13 04:52:47  -112.149244c -6.95  -4.35c
iter:  14 04:53:20  -112.149217c -7.14  -4.49c
iter:  15 04:53:51  -112.149187c -7.25  -4.54c
iter:  16 04:54:24  -112.149184c -7.48c -4.56c

Converged after 16 iterations.

Dipole moment: (2.453108, -2.026701, 0.212552) |e|*Ang

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

Kinetic:       -199.475132
Potential:      +35.676116
External:        +0.000000
XC:             +55.246290
Entropy (-ST):   -2.076950
Local:           -2.557982
--------------------------
Free energy:   -113.187659
Extrapolated:  -112.149184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.44951    1.48325
  0   288     -0.42091    1.36638
  0   289     -0.39985    1.27191
  0   290     -0.37753    1.16576

  1   287     -0.42167    1.36967
  1   288     -0.39326    1.24112
  1   289     -0.36773    1.11780
  1   290     -0.34962    1.02779


Fermi level: -0.34406

No gap

Forces in eV/Ang:
  0 Pd   -0.00588    0.00409   -0.01211
  1 Pd   -0.00405    0.01177    0.00720
  2 Au    0.00093   -0.00851   -0.00026
  3 Pd    0.00237   -0.00675    0.00569
  4 Pd    0.01218   -0.00229   -0.00170
  5 Pd    0.01347    0.00226   -0.00134
  6 Au   -0.01594   -0.01356    0.01740
  7 Pd    0.00944    0.00237    0.00102
  8 Pd   -0.01022    0.00951   -0.00752
  9 Pd   -0.01345    0.00666    0.00967
 10 Pd    0.01127    0.01523   -0.00284
 11 Au    0.00166    0.00749   -0.01519
 12 Pd    0.00669   -0.00555    0.03174
 13 Pd    0.00296    0.00204    0.00429
 14 Pd    0.02711   -0.00552    0.00487
 15 Pd    0.01708    0.00380   -0.02221
 16 Pd    0.01405    0.00395   -0.01502
 17 Pd   -0.00546    0.00470    0.01083
 18 Au   -0.01962   -0.01039    0.00654
 19 Au   -0.00394   -0.00550   -0.00158
 20 Pd   -0.00541    0.00495   -0.01922
 21 Pd    0.00529    0.00941   -0.01815
 22 Pd   -0.00749   -0.01302   -0.04377
 23 Pd    0.00036   -0.00888   -0.00802
 24 Au   -0.00748    0.00688    0.03349
 25 Pd   -0.00478    0.00805    0.01147
 26 Au    0.00801   -0.00073    0.00356
 27 Pd    0.01852    0.01096    0.01163
 28 Pd   -0.01240    0.00474    0.02254
 29 Pd   -0.01137    0.00793   -0.03630
 30 Pd   -0.01162   -0.00241   -0.00340
 31 Pd    0.01068   -0.01001   -0.00006
 32 Pd    0.01002   -0.01294    0.02481
 33 Pd    0.00599   -0.00815   -0.03734
 34 Au   -0.01209   -0.00688    0.01343
 35 Pd   -0.01944    0.00308   -0.00380
 36 Pd   -0.00512    0.00163   -0.03866
 37 Pd   -0.00443   -0.00655    0.02745
 38 Au   -0.00112   -0.00451    0.02453

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.349598    0.055462   10.204760    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094429    2.165026   10.161869    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.597307    4.001899   10.754651    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791882    1.834945   10.897774    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243049    3.635714   11.634039    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483337    1.475505   11.634918    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957062    3.304920   12.561757    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145610    1.108744   12.596255    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708315    2.949789   13.347794    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886104    0.725288   13.377912    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387736    2.590056   14.154571    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.596682    0.374249   14.133291    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074618    2.196284   15.032493    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294539   -0.000028   14.983052    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780147    1.837968   15.816695    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580758    4.036349   15.787077    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492720    1.475771   16.594869    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277874    3.650497   16.585668    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.254787    1.142476   17.556162    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.037516    3.323191   17.655633    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.966936    0.697061   18.274130    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.739371    2.904178   18.251738    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.547430    0.379756   19.045961    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352386    2.587675   19.049609    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.837406    4.388043    9.976885    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658909    6.612502   10.105817    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.400114    6.215230   10.714613    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.035937    5.842366   11.649716    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.752808    5.512574   12.537269    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.478717    5.116009   13.314037    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166716    4.759204   14.138383    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659869    6.580052   14.996889    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.896436    4.386320   15.001650    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.371247    6.218806   15.770232    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.093328    5.841898   16.593296    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.825807    5.500793   17.542904    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472626    5.104829   18.215196    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.056928    4.774424   19.022396    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.865969    6.949328   19.125836    ( 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 04:55:11  -112.163113  -2.88
iter:   2 04:55:43  -112.261259  -3.69  -3.14
iter:   3 04:56:15  -112.156462c -4.08  -2.67
iter:   4 04:56:46  -112.153423c -4.68  -3.26
iter:   5 04:57:18  -112.152181c -5.01  -3.40
iter:   6 04:57:50  -112.151753c -5.11  -3.52
iter:   7 04:58:23  -112.151628c -5.29  -3.70
iter:   8 04:58:55  -112.151559c -5.75  -3.88
iter:   9 04:59:27  -112.151573c -5.85  -3.94
iter:  10 04:59:59  -112.151494c -6.10  -3.91
iter:  11 05:00:30  -112.151379c -6.32  -4.10c
iter:  12 05:01:02  -112.151370c -6.59  -4.22c
iter:  13 05:01:35  -112.151315c -6.74  -4.34c
iter:  14 05:02:06  -112.151277c -6.84  -4.51c
iter:  15 05:02:39  -112.151275c -7.21  -4.62c
iter:  16 05:03:11  -112.151280c -7.36  -4.56c
iter:  17 05:03:43  -112.151271c -7.70c -4.67c

Converged after 17 iterations.

Dipole moment: (2.696408, -1.969743, 0.206274) |e|*Ang

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

Kinetic:       -199.478274
Potential:      +35.661112
External:        +0.000000
XC:             +55.257296
Entropy (-ST):   -2.074462
Local:           -2.554173
--------------------------
Free energy:   -113.188502
Extrapolated:  -112.151271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45231    1.48808
  0   288     -0.42370    1.37177
  0   289     -0.40148    1.27232
  0   290     -0.37798    1.16049

  1   287     -0.42183    1.36366
  1   288     -0.39349    1.23496
  1   289     -0.36903    1.11659
  1   290     -0.35083    1.02613


Fermi level: -0.34561

No gap

Forces in eV/Ang:
  0 Pd   -0.01048    0.01595    0.00219
  1 Pd   -0.01875    0.00434    0.01071
  2 Au    0.00149   -0.01427    0.00835
  3 Pd    0.00902   -0.00295    0.02026
  4 Pd    0.03036    0.01594    0.00387
  5 Pd    0.00983   -0.00042   -0.01601
  6 Au   -0.01860   -0.01543   -0.02741
  7 Pd   -0.01453   -0.00884   -0.04635
  8 Pd    0.00330   -0.01637   -0.00069
  9 Pd   -0.00479   -0.00040    0.00599
 10 Pd    0.04004    0.01995    0.01305
 11 Au    0.00752    0.00348    0.00104
 12 Pd   -0.01528   -0.01923   -0.00144
 13 Pd    0.01254    0.00381   -0.00221
 14 Pd   -0.00166    0.00525   -0.00633
 15 Pd    0.00153    0.00915   -0.02053
 16 Pd    0.01892    0.03705    0.01540
 17 Pd   -0.02990   -0.00893    0.01294
 18 Au   -0.04379   -0.03002    0.00349
 19 Au    0.01755   -0.01924   -0.01312
 20 Pd   -0.00004   -0.01362   -0.03353
 21 Pd    0.00386    0.01582   -0.02450
 22 Pd   -0.00117   -0.00696   -0.02859
 23 Pd   -0.01675   -0.00210   -0.01515
 24 Au    0.00358    0.00084    0.03493
 25 Pd    0.00084    0.00139    0.01120
 26 Au    0.01261    0.00640    0.00962
 27 Pd   -0.00796    0.01061    0.00845
 28 Pd    0.01181    0.02716    0.02228
 29 Pd    0.00340   -0.00578    0.01538
 30 Pd   -0.01362   -0.00528    0.00696
 31 Pd    0.01729    0.00163    0.00126
 32 Pd    0.00776   -0.00083    0.01986
 33 Pd   -0.03600    0.00020   -0.02341
 34 Au   -0.01575    0.00520    0.02457
 35 Pd    0.00423   -0.01418   -0.01668
 36 Pd    0.01455   -0.00127   -0.01788
 37 Pd   -0.00066   -0.00199    0.03044
 38 Au    0.01721    0.00071    0.01151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346809    0.055139   10.201632    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091984    2.165807   10.159916    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.597903    4.001107   10.759321    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792756    1.834286   10.898950    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246588    3.637660   11.636589    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484365    1.475244   11.635236    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.955653    3.303200   12.558473    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144920    1.107430   12.589650    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708396    2.947673   13.348558    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.885499    0.725454   13.377632    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391141    2.590901   14.156388    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.597349    0.374593   14.135926    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072881    2.194432   15.029215    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295444    0.000242   14.981948    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780017    1.838347   15.815463    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580673    4.036977   15.786110    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493188    1.479184   16.597317    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.274862    3.650338   16.587717    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.249529    1.139442   17.552874    ( 0.0000,  0.0000,  0.0000)
  19 Au     9.037318    3.320225   17.648344    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.965178    0.696624   18.271283    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.738312    2.906121   18.250193    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548092    0.379205   19.045480    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.351572    2.587461   19.049230    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.838563    4.388543    9.981101    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659043    6.612417   10.105086    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.400608    6.216258   10.719909    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.036102    5.843999   11.651639    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.754623    5.515292   12.539587    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.479139    5.115268   13.318362    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.166056    4.758650   14.140213    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661547    6.580642   14.995964    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.896592    4.386889   15.001448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367949    6.219242   15.770196    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.090478    5.842648   16.595716    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.825785    5.498942   17.538705    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.474499    5.105256   18.215836    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.060431    4.773831   19.026159    ( 0.0000,  0.0000,  0.0000)
  38 Au     8.871317    6.950055   19.125543    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:04:30  -112.173744  -3.58
iter:   2 05:05:02  -112.188586  -3.87  -3.03
iter:   3 05:05:34  -112.187300c -4.28  -2.95
iter:   4 05:06:06  -112.152664c -4.84  -2.93
iter:   5 05:06:38  -112.152461c -5.58  -3.67
iter:   6 05:07:10  -112.152493c -5.67  -3.79
iter:   7 05:07:42  -112.152528c -6.01  -3.95
iter:   8 05:08:13  -112.152495c -6.44  -4.08c
iter:   9 05:08:45  -112.152722c -6.45  -4.19c
iter:  10 05:09:16  -112.152456c -6.62  -3.99
iter:  11 05:09:48  -112.152451c -7.10  -4.37c
iter:  12 05:10:19  -112.152469c -7.34  -4.45c
iter:  13 05:10:52  -112.152496c -7.31  -4.54c
iter:  14 05:11:24  -112.152518c -7.44c -4.74c

Converged after 14 iterations.

Dipole moment: (2.585616, -1.983641, 0.207549) |e|*Ang

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

Kinetic:       -199.167373
Potential:      +35.422998
External:        +0.000000
XC:             +55.200828
Entropy (-ST):   -2.076071
Local:           -2.570936
--------------------------
Free energy:   -113.190553
Extrapolated:  -112.152518

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   287     -0.45065    1.48766
  0   288     -0.42195    1.37089
  0   289     -0.39967    1.27111
  0   290     -0.37642    1.16043

  1   287     -0.42109    1.36718
  1   288     -0.39196    1.23504
  1   289     -0.36746    1.11647
  1   290     -0.34928    1.02615


Fermi level: -0.34405

No gap

Forces in eV/Ang:
  0 Pd    0.00028    0.00505    0.00503
  1 Pd   -0.00406   -0.00063    0.00304
  2 Au    0.00957   -0.00217    0.00248
  3 Pd   -0.00094   -0.00365    0.00832
  4 Pd    0.00191    0.01336   -0.00456
  5 Pd    0.00695    0.00715   -0.00873
  6 Au   -0.00060    0.00343    0.00374
  7 Pd   -0.01351   -0.00727   -0.01081
  8 Pd    0.00272   -0.00151   -0.00073
  9 Pd    0.00059   -0.00268    0.00561
 10 Pd    0.01838    0.00358   -0.00301
 11 Au    0.01147    0.00714    0.00145
 12 Pd   -0.00896   -0.00992    0.00851
 13 Pd    0.00195    0.00146    0.01004
 14 Pd    0.00204    0.00353   -0.00587
 15 Pd   -0.00124    0.00160   -0.01588
 16 Pd    0.00558    0.00952   -0.00590
 17 Pd   -0.00241   -0.00249    0.00684
 18 Au   -0.00945   -0.01579   -0.00020
 19 Au   -0.00274   -0.01697   -0.00341
 20 Pd   -0.00023   -0.01035   -0.02033
 21 Pd    0.00689    0.00415   -0.01434
 22 Pd   -0.00498   -0.00079   -0.02139
 23 Pd   -0.01532    0.00054   -0.00172
 24 Au    0.00034    0.00407    0.02240
 25 Pd    0.00251    0.00076    0.00904
 26 Au    0.00230   -0.00108   -0.00055
 27 Pd   -0.00127    0.00379    0.00263
 28 Pd    0.00361    0.00399    0.01606
 29 Pd    0.00261   -0.00398   -0.00745
 30 Pd    0.00259    0.00295    0.00847
 31 Pd   -0.00126    0.00544    0.00638
 32 Pd   -0.00439   -0.00093    0.00646
 33 Pd   -0.00652    0.00586   -0.01846
 34 Au   -0.01115   -0.00530    0.00212
 35 Pd    0.00797   -0.00734   -0.00898
 36 Pd    0.00495    0.00163   -0.01325
 37 Pd   -0.00565   -0.00253    0.01685
 38 Au    0.00441    0.00134    0.01784

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.339    16.339   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.537    80.537   1.4% ||
Hamiltonian:                                12.680     0.066   0.0% |
 Atomic:                                     2.726     1.600   0.0% |
  XC Correction:                             1.126     1.126   0.0% |
 Calculate atomic Hamiltonians:              5.618     5.618   0.1% |
 Communicate:                                0.050     0.050   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 4.162     4.162   0.1% |
LCAO initialization:                        46.135     0.380   0.0% |
 LCAO eigensolver:                           3.630     0.001   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.200     0.200   0.0% |
  Orbital Layouts:                           0.240     0.240   0.0% |
  Potential matrix:                          3.117     3.117   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              41.142    41.142   0.7% |
 Set positions (LCAO WFS):                   0.983     0.220   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.493     0.493   0.0% |
  ST tci:                                    0.210     0.210   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.354     0.354   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                5412.372    77.735   1.4% ||
 Davidson:                                4661.951   927.262  16.6% |------|
  Apply H:                                 482.765   472.553   8.4% |--|
   HMM T:                                   10.212    10.212   0.2% |
  Subspace diag:                           826.747     0.038   0.0% |
   calc_h_matrix:                          606.542   129.347   2.3% ||
    Apply H:                               477.195   466.335   8.3% |--|
     HMM T:                                 10.860    10.860   0.2% |
   diagonalize:                             14.847    14.847   0.3% |
   rotate_psi:                             205.320   205.320   3.7% ||
  calc. matrices:                         1760.783   805.613  14.4% |-----|
   Apply H:                                955.170   934.944  16.7% |------|
    HMM T:                                  20.226    20.226   0.4% |
  diagonalize:                             296.010   296.010   5.3% |-|
  rotate_psi:                              368.384   368.384   6.6% |--|
 Density:                                  389.866     0.007   0.0% |
  Atomic density matrices:                   1.396     1.396   0.0% |
  Mix:                                     152.409   152.409   2.7% ||
  Multipole moments:                         0.118     0.118   0.0% |
  Pseudo density:                          235.937   235.931   4.2% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              264.125     1.367   0.0% |
  Atomic:                                   58.552    35.603   0.6% |
   XC Correction:                           22.949    22.949   0.4% |
  Calculate atomic Hamiltonians:           118.668   118.668   2.1% ||
  Communicate:                               0.920     0.920   0.0% |
  Poisson:                                   0.873     0.873   0.0% |
  XC 3D grid:                               83.745    83.745   1.5% ||
 Orthonormalize:                            18.694     0.003   0.0% |
  calc_s_matrix:                             2.739     2.739   0.0% |
  inverse-cholesky:                          0.598     0.598   0.0% |
  projections:                              10.709    10.709   0.2% |
  rotate_psi_s:                              4.644     4.644   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.994    30.994   0.6% |
-------------------------------------------------------------------
Total:                                              5599.447 100.0%

Memory usage: 923.88 MiB
Date: Mon Mar 27 05:11:34 2023
